CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185804_p7 (2527604)

Formula C₅₇H₇₁N₁₂O₅S

MW 1036.33

InChIKey BRXUZQLPIXZYFU-LBFMOSSTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 146

Number_Heavy_Atoms 75

Number_Rings 12

Number_Bonds 157

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 17

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 17

Lipinski_Violations 4

XLogP3 0

XLogP 5.19

logP 8.1303

PSA 248.6

MR 304.735

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.45622

PM7_Total_Energy_ev -11838.74158

PM7_Electronic_Energy_ev -158826.57688

PM7_Dipole_Debye 8.31017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -3.171

PM7_COSMO_Area_square_ang 957.52

PM7_COSMO_Volue_cubic_ang 1264.03

PM7_Electron_Affinity_ev 3.171

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 6.623

PM7_Global_Hardness_ev 3.3115

PM7_Global_Softness_ev 0.3019779556092405

PM7_Chemical_Potential_ev -6.4825

PM7_Electronigativity_ev 6.4825

PM7_Back_Donation_Energy_ev -0.827875

PM7_Electrophilicity_ev 6.344980560169108

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[[2-[4-[2-[(1~{R},5~{S})-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-ium-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[1-[4-(4-methylthiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2cc(c(nn2)N)N3CC4CCC(C3)N4c5ncc(cn5)C6CC[NH+](CC6)C7CC8(C7)CC(C8)C(=O)NC(C(=O)N9CC(CC9C(=O)NC1(CC1)c1ccc(cc1)c1c(ncs1)C)O)C(C)(C)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)NC1(CC1)c1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]1C[C@]2(C1)C[C@H](C2)[N@@H+]1CC[C@H](CC1)c1cnc(nc1)N1[C@@H]2CC[C@H]1CN(C2)c1cc(nnc1N)c1ccccc1O

InChI 1/C57H70N12O5S/c1-33-48(75-32-61-33)35-9-11-38(12-10-35)57(17-18-57)63-52(73)46-21-42(70)31-68(46)53(74)49(55(2,3)4)62-51(72)36-23-56(24-36)25-41(26-56)66-19-15-34(16-20-66)37-27-59-54(60-28-37)69-39-13-14-40(69)30-67(29-39)45-22-44(64-65-50(45)58)43-7-5-6-8-47(43)71/h5-12,22,27-28,32,34,36,39-42,46,49,70-71H,13-21,23-26,29-31H2,1-4H3,(H2,58,65)(H,62,72)(H,63,73)/p+1/fC57H71N12O5S/h62-63,66H,58H2/q+1

InChI_3D 1S/C57H70N12O5S/c1-33-48(75-32-61-33)35-9-11-38(12-10-35)57(17-18-57)63-52(73)46-21-42(70)31-68(46)53(74)49(55(2,3)4)62-51(72)36-23-56(24-36)25-41(26-56)66-19-15-34(16-20-66)37-27-59-54(60-28-37)69-39-13-14-40(69)30-67(29-39)45-22-44(64-65-50(45)58)43-7-5-6-8-47(43)71/h5-12,22,27-28,32,34,36,39-42,46,49,70-71H,13-21,23-26,29-31H2,1-4H3,(H2,58,65)(H,62,72)(H,63,73)/p+1/t36-,39-,40+,41-,42-,46+,49-,56+/m1/s1

AuxInfo 1/1/N:52,53,54,55,1,2,3,8,4,5,6,7,27,28,31,32,29,30,38,39,35,9,33,34,36,37,10,11,40,41,42,12,21,43,13,44,16,15,46,47,48,49,14,19,17,45,18,20,56,22,24,25,26,23,57,51,50,67,58,59,60,69,68,61,62,66,63,65,64,74,73,70,71,72,75/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(39,40)(59,60)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s4d5;d3;s6d7;d10s11;d9;d8s14;s9s14;s13;d20;s17;;;;;;s27;;s29;;;;;;;;s31;s32;;;;s16s31s32;s24s33s34;s25s35;s27s40;s28s41;s36s37;s35s42;s15s29s30;s33s34s36s37;s21;;;;s26;s53s54s55s56;s10d23;d11s23;d12s21;d19;d22s61;s17s40s41;s23s46s47;s26s42s45;s38s39s48;s22;s25s50;s24s56;d24;d25;d26;s18;s49;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s67;s67;s68;s69;s73;s74;s66;/rC:5.6306,3.245,0;5.1344,4.1133,0;5.1318,2.3783,0;20.4023,-.7176,0;21.5724,-1.9986,0;19.6601,-1.3955,0;20.8303,-2.6765,0;4.1292,4.1147,0;2.2488,.8643,0;2.3202,-1.0237,0;2.371,.7106,0;23.5676,.3218,0;21.3547,-1.0225,0;4.1266,2.3797,0;19.8703,-2.3784,0;2.848,-.1683,0;1.75,-.0024,0;3.6202,3.248,0;3.2539,.8629,0;22.093,-.3481,0;21.9783,.6453,0;2.2464,-.8705,0;.8438,-.1128,0;11.5506,-3.6863,0;16.2666,-2.8741,0;13.0966,-1.8582,0;-2.4554,-.4956,0;-2.4504,.51,0;19.1147,-4.4049,0;18.1156,-4.4473,0;5.5449,.1024,0;4.3944,-1.1962,0;9.8261,-2.643,0;8.8016,-3.6179,0;15.5695,-1.0843,0;8.8512,-1.6185,0;7.8267,-2.5934,0;6.2973,-.5641,0;5.1468,-1.8628,0;-.5,-.866,0;-.5,.8716,0;14.1065,-.384,0;4.5973,-.217,0;9.8012,-3.6428,0;14.8791,-1.8077,0;-1.5056,-.866,0;-1.5056,.8716,0;7.8516,-1.5937,0;15.0918,-.2041,0;18.5783,-3.5587,0;8.8264,-2.6182,0;21.1079,1.1376,0;13.022,-4.8573,0;14.0465,-3.8825,0;12.0471,-3.8327,0;13.0717,-2.8579,0;13.0468,-3.8576,0;1.3155,-1.0002,0;1.3715,.7426,0;22.89,1.0596,0;3.7602,-.0052,0;3.2515,-.8719,0;;-.9053,-.0567,0;13.9748,-1.3799,0;6.1021,-1.5501,0;1.3672,-2.3836,0;17.1908,-2.4922,0;12.072,-2.833,0;12.0289,-4.5645,0;16.1352,-3.8655,0;12.2433,-1.3368,0;2.6202,3.2494,0;14.5979,1.4748,0;23.0722,-.552,0;6.1306,3.2443,0;5.3856,4.5455,0;5.3818,1.9452,0;20.2955,-.2291,0;22.0493,-2.149,0;19.1839,-1.243,0;20.9392,-3.1645,0;3.8811,4.5488,0;1.9988,1.2973,0;2.5587,-1.4632,0;2.6336,1.1361,0;24.0643,.3785,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;19.2221,-4.8932,0;19.577,-4.2145,0;17.6388,-4.2968,0;18.0499,-4.943,0;5.3058,.5415,0;5.9361,.4138,0;4.1325,-1.6221,0;3.9297,-1.0118,0;9.8385,-2.1432,0;10.3259,-2.6555,0;8.7891,-4.1178,0;8.3017,-3.6055,0;15.9819,-.8016,0;15.8935,-1.4652,0;8.8636,-1.1187,0;9.351,-1.631,0;7.8143,-3.0933,0;7.3268,-2.581,0;6.558,-.1375,0;6.7631,-.7459,0;5.3834,-2.3033,0;4.7547,-2.173,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;13.6067,-.3702,0;14.0683,.1146,0;4.5232,.2775,0;9.7887,-4.1426,0;14.6184,-2.2343,0;-1.598,-1.3574,0;-1.5965,1.3633,0;7.864,-1.0938,0;15.5539,-.0132,0;21.354,1.5728,0;20.8617,.7024,0;20.6727,1.3838,0;12.5221,-4.8448,0;13.5218,-4.8697,0;13.0095,-5.3571,0;14.0341,-4.3823,0;14.059,-3.3826,0;14.5464,-3.8949,0;12.0596,-3.3329,0;12.0347,-4.3325,0;11.5473,-3.8203,0;13.5716,-2.8703,0;1.616,-2.8173,0;.8672,-2.3823,0;17.2565,-1.9966,0;11.8329,-2.3939,0;2.3708,3.6828,0;14.9427,1.8368,0;6.1747,-2.0448,0;

Duplicates CHEMBL5185804_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p7.sdf

Formula	C₅₇H₇₁N₁₂O₅S
MW	1036.33
InChIKey	BRXUZQLPIXZYFU-LBFMOSSTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	146
Number_Heavy_Atoms	75
Number_Rings	12
Number_Bonds	157
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	17
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	17
Lipinski_Violations	4
XLogP3	0
XLogP	5.19
logP	8.1303
PSA	248.6
MR	304.735
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.45622
PM7_Total_Energy_ev	-11838.74158
PM7_Electronic_Energy_ev	-158826.57688
PM7_Dipole_Debye	8.31017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-3.171
PM7_COSMO_Area_square_ang	957.52
PM7_COSMO_Volue_cubic_ang	1264.03
PM7_Electron_Affinity_ev	3.171
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	6.623
PM7_Global_Hardness_ev	3.3115
PM7_Global_Softness_ev	0.3019779556092405
PM7_Chemical_Potential_ev	-6.4825
PM7_Electronigativity_ev	6.4825
PM7_Back_Donation_Energy_ev	-0.827875
PM7_Electrophilicity_ev	6.344980560169108
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[[2-[4-[2-[(1~{R},5~{S})-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-ium-1-yl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[1-[4-(4-methylthiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2cc(c(nn2)N)N3CC4CCC(C3)N4c5ncc(cn5)C6CC[NH+](CC6)C7CC8(C7)CC(C8)C(=O)NC(C(=O)N9CC(CC9C(=O)NC1(CC1)c1ccc(cc1)c1c(ncs1)C)O)C(C)(C)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)NC1(CC1)c1ccc(cc1)c1scnc1C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]1C[C@]2(C1)C[C@H](C2)[N@@H+]1CC[C@H](CC1)c1cnc(nc1)N1[C@@H]2CC[C@H]1CN(C2)c1cc(nnc1N)c1ccccc1O
InChI	1/C57H70N12O5S/c1-33-48(75-32-61-33)35-9-11-38(12-10-35)57(17-18-57)63-52(73)46-21-42(70)31-68(46)53(74)49(55(2,3)4)62-51(72)36-23-56(24-36)25-41(26-56)66-19-15-34(16-20-66)37-27-59-54(60-28-37)69-39-13-14-40(69)30-67(29-39)45-22-44(64-65-50(45)58)43-7-5-6-8-47(43)71/h5-12,22,27-28,32,34,36,39-42,46,49,70-71H,13-21,23-26,29-31H2,1-4H3,(H2,58,65)(H,62,72)(H,63,73)/p+1/fC57H71N12O5S/h62-63,66H,58H2/q+1
InChI_3D	1S/C57H70N12O5S/c1-33-48(75-32-61-33)35-9-11-38(12-10-35)57(17-18-57)63-52(73)46-21-42(70)31-68(46)53(74)49(55(2,3)4)62-51(72)36-23-56(24-36)25-41(26-56)66-19-15-34(16-20-66)37-27-59-54(60-28-37)69-39-13-14-40(69)30-67(29-39)45-22-44(64-65-50(45)58)43-7-5-6-8-47(43)71/h5-12,22,27-28,32,34,36,39-42,46,49,70-71H,13-21,23-26,29-31H2,1-4H3,(H2,58,65)(H,62,72)(H,63,73)/p+1/t36-,39-,40+,41-,42-,46+,49-,56+/m1/s1
AuxInfo	1/1/N:52,53,54,55,1,2,3,8,4,5,6,7,27,28,31,32,29,30,38,39,35,9,33,34,36,37,10,11,40,41,42,12,21,43,13,44,16,15,46,47,48,49,14,19,17,45,18,20,56,22,24,25,26,23,57,51,50,67,58,59,60,69,68,61,62,66,63,65,64,74,73,70,71,72,75/E:(2,3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(39,40)(59,60)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s4d5;d3;s6d7;d10s11;d9;d8s14;s9s14;s13;d20;s17;;;;;;s27;;s29;;;;;;;;s31;s32;;;;s16s31s32;s24s33s34;s25s35;s27s40;s28s41;s36s37;s35s42;s15s29s30;s33s34s36s37;s21;;;;s26;s53s54s55s56;s10d23;d11s23;d12s21;d19;d22s61;s17s40s41;s23s46s47;s26s42s45;s38s39s48;s22;s25s50;s24s56;d24;d25;d26;s18;s49;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s44;s45;s46;s47;s48;s49;s52;s52;s52;s53;s53;s53;s54;s54;s54;s55;s55;s55;s56;s67;s67;s68;s69;s73;s74;s66;/rC:5.6306,3.245,0;5.1344,4.1133,0;5.1318,2.3783,0;20.4023,-.7176,0;21.5724,-1.9986,0;19.6601,-1.3955,0;20.8303,-2.6765,0;4.1292,4.1147,0;2.2488,.8643,0;2.3202,-1.0237,0;2.371,.7106,0;23.5676,.3218,0;21.3547,-1.0225,0;4.1266,2.3797,0;19.8703,-2.3784,0;2.848,-.1683,0;1.75,-.0024,0;3.6202,3.248,0;3.2539,.8629,0;22.093,-.3481,0;21.9783,.6453,0;2.2464,-.8705,0;.8438,-.1128,0;11.5506,-3.6863,0;16.2666,-2.8741,0;13.0966,-1.8582,0;-2.4554,-.4956,0;-2.4504,.51,0;19.1147,-4.4049,0;18.1156,-4.4473,0;5.5449,.1024,0;4.3944,-1.1962,0;9.8261,-2.643,0;8.8016,-3.6179,0;15.5695,-1.0843,0;8.8512,-1.6185,0;7.8267,-2.5934,0;6.2973,-.5641,0;5.1468,-1.8628,0;-.5,-.866,0;-.5,.8716,0;14.1065,-.384,0;4.5973,-.217,0;9.8012,-3.6428,0;14.8791,-1.8077,0;-1.5056,-.866,0;-1.5056,.8716,0;7.8516,-1.5937,0;15.0918,-.2041,0;18.5783,-3.5587,0;8.8264,-2.6182,0;21.1079,1.1376,0;13.022,-4.8573,0;14.0465,-3.8825,0;12.0471,-3.8327,0;13.0717,-2.8579,0;13.0468,-3.8576,0;1.3155,-1.0002,0;1.3715,.7426,0;22.89,1.0596,0;3.7602,-.0052,0;3.2515,-.8719,0;;-.9053,-.0567,0;13.9748,-1.3799,0;6.1021,-1.5501,0;1.3672,-2.3836,0;17.1908,-2.4922,0;12.072,-2.833,0;12.0289,-4.5645,0;16.1352,-3.8655,0;12.2433,-1.3368,0;2.6202,3.2494,0;14.5979,1.4748,0;23.0722,-.552,0;6.1306,3.2443,0;5.3856,4.5455,0;5.3818,1.9452,0;20.2955,-.2291,0;22.0493,-2.149,0;19.1839,-1.243,0;20.9392,-3.1645,0;3.8811,4.5488,0;1.9988,1.2973,0;2.5587,-1.4632,0;2.6336,1.1361,0;24.0643,.3785,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;19.2221,-4.8932,0;19.577,-4.2145,0;17.6388,-4.2968,0;18.0499,-4.943,0;5.3058,.5415,0;5.9361,.4138,0;4.1325,-1.6221,0;3.9297,-1.0118,0;9.8385,-2.1432,0;10.3259,-2.6555,0;8.7891,-4.1178,0;8.3017,-3.6055,0;15.9819,-.8016,0;15.8935,-1.4652,0;8.8636,-1.1187,0;9.351,-1.631,0;7.8143,-3.0933,0;7.3268,-2.581,0;6.558,-.1375,0;6.7631,-.7459,0;5.3834,-2.3033,0;4.7547,-2.173,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;13.6067,-.3702,0;14.0683,.1146,0;4.5232,.2775,0;9.7887,-4.1426,0;14.6184,-2.2343,0;-1.598,-1.3574,0;-1.5965,1.3633,0;7.864,-1.0938,0;15.5539,-.0132,0;21.354,1.5728,0;20.8617,.7024,0;20.6727,1.3838,0;12.5221,-4.8448,0;13.5218,-4.8697,0;13.0095,-5.3571,0;14.0341,-4.3823,0;14.059,-3.3826,0;14.5464,-3.8949,0;12.0596,-3.3329,0;12.0347,-4.3325,0;11.5473,-3.8203,0;13.5716,-2.8703,0;1.616,-2.8173,0;.8672,-2.3823,0;17.2565,-1.9966,0;11.8329,-2.3939,0;2.3708,3.6828,0;14.9427,1.8368,0;6.1747,-2.0448,0;
Duplicates	CHEMBL5185804_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p7.sdf