CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196472_p7 (2539261)

Formula C₅₆H₇₁N₁₂O₅S

MW 1024.31

InChIKey VUZJJKQCAWHVAO-MODYGEMCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 145

Number_Heavy_Atoms 74

Number_Rings 11

Number_Bonds 155

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 6

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 5.18

logP 8.2022

PSA 248.6

MR 302.159

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.61028

PM7_Total_Energy_ev -11716.98686

PM7_Electronic_Energy_ev -156620.484

PM7_Dipole_Debye 19.54173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev -3.169

PM7_COSMO_Area_square_ang 973.82

PM7_COSMO_Volue_cubic_ang 1233.7

PM7_Electron_Affinity_ev 3.169

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 6.616

PM7_Global_Hardness_ev 3.308

PM7_Global_Softness_ev 0.3022974607013301

PM7_Chemical_Potential_ev -6.477

PM7_Electronigativity_ev 6.477

PM7_Back_Donation_Energy_ev -0.827

PM7_Electrophilicity_ev 6.340920344619105

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~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]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)NC(c1ccc(cc1)c1c(ncs1)C)C)O)C(C)(C)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)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/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/p+1/fC56H71N12O5S/h61-62,65H,57H2/q+1

InChI_3D 1S/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/p+1/t32-,37-,39-,40+,41-,42+,46-,49+,56+/m0/s1

AuxInfo 1/1/N:50,49,51,52,53,1,2,3,8,6,7,4,5,27,28,29,30,36,37,33,9,31,32,34,35,10,11,38,39,40,12,54,21,16,41,13,42,15,44,45,46,47,14,19,17,43,18,20,55,22,24,25,26,23,56,48,66,57,58,59,67,68,60,61,65,62,64,63,73,72,69,70,71,74/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(39,40)(58,59)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s4d5;d3;d10s11;s6d7;d9;d8s14;s9s14;s13;d20;s17;;;;;;s27;;;;;;;;s29;s30;;;;s15s29s30;s24s31s32;s25s33;s27s38;s28s39;s34s35;s33s40;s31s32s34s35;s21;;;;;s16s50;s26;s51s52s53s55;s10d23;d11s23;d12s21;d19;d22s60;s17s38s39;s23s44s45;s26s40s43;s36s37s46;s22;s25s54;s24s55;d24;d25;d26;s18;s47;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;s42;s43;s44;s45;s46;s47;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s55;s66;s66;s67;s68;s72;s73;s65;/rC:5.6306,3.245,0;5.1344,4.1133,0;5.1318,2.3783,0;18.026,2.3244,0;17.8839,4.0536,0;17.0241,2.2421,0;16.8821,3.9713,0;4.1292,4.1147,0;2.2488,.8643,0;2.3202,-1.0237,0;2.371,.7106,0;20.9418,3.936,0;18.4508,3.2297,0;4.1266,2.3797,0;2.848,-.1683,0;16.4471,3.0651,0;1.75,-.0024,0;3.6202,3.248,0;3.2539,.8629,0;19.4474,3.3116,0;20.0972,2.5514,0;2.2464,-.8705,0;.8438,-.1128,0;11.5506,-3.6863,0;13.9627,1.356,0;13.0966,-1.8582,0;-2.4554,-.4956,0;-2.4504,.51,0;5.5449,.1024,0;4.3944,-1.1962,0;9.8261,-2.643,0;8.8016,-3.6179,0;15.0882,-.2006,0;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;14.8829,-1.8095,0;4.5973,-.217,0;9.8012,-3.6428,0;14.106,-.3881,0;-1.5056,-.866,0;-1.5056,.8716,0;7.8516,-1.5937,0;15.5685,-1.0793,0;8.8264,-2.6182,0;19.8654,1.5787,0;13.7064,2.84,0;13.022,-4.8573,0;14.0465,-3.8825,0;12.0471,-3.8327,0;14.703,2.9218,0;13.0717,-2.8579,0;13.0468,-3.8576,0;1.3155,-1.0002,0;1.3715,.7426,0;21.0212,2.9375,0;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;14.7849,1.9252,0;12.072,-2.833,0;12.0289,-4.5645,0;13.0586,1.7834,0;12.2433,-1.3368,0;2.6202,3.2494,0;16.7109,-2.405,0;19.9645,4.1678,0;6.1306,3.2443,0;5.3856,4.5455,0;5.3818,1.9452,0;18.3112,1.9137,0;18.0983,4.5053,0;16.8118,1.7895,0;16.5987,4.3832,0;3.8811,4.5488,0;1.9988,1.2973,0;2.5587,-1.4632,0;2.6336,1.1361,0;21.3215,4.2613,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;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;15.5494,-.0075,0;14.944,.2782,0;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;14.6233,-2.2368,0;15.281,-2.112,0;4.5232,.2775,0;9.7887,-4.1426,0;13.6061,-.3758,0;-1.598,-1.3574,0;-1.5965,1.3633,0;7.864,-1.0938,0;15.9796,-.7946,0;20.3518,1.4628,0;19.379,1.6946,0;19.7495,1.0923,0;13.7473,2.3416,0;13.6654,3.3383,0;13.208,2.799,0;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;14.6621,3.4202,0;13.5716,-2.8703,0;1.616,-2.8173,0;.8672,-2.3823,0;15.2369,1.7115,0;11.8329,-2.3939,0;2.3708,3.6828,0;17.2022,-2.3117,0;6.1747,-2.0448,0;

Duplicates CHEMBL5196472_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p7.sdf

Formula	C₅₆H₇₁N₁₂O₅S
MW	1024.31
InChIKey	VUZJJKQCAWHVAO-MODYGEMCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	145
Number_Heavy_Atoms	74
Number_Rings	11
Number_Bonds	155
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	6
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	5.18
logP	8.2022
PSA	248.6
MR	302.159
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.61028
PM7_Total_Energy_ev	-11716.98686
PM7_Electronic_Energy_ev	-156620.484
PM7_Dipole_Debye	19.54173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	-3.169
PM7_COSMO_Area_square_ang	973.82
PM7_COSMO_Volue_cubic_ang	1233.7
PM7_Electron_Affinity_ev	3.169
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	6.616
PM7_Global_Hardness_ev	3.308
PM7_Global_Softness_ev	0.3022974607013301
PM7_Chemical_Potential_ev	-6.477
PM7_Electronigativity_ev	6.477
PM7_Back_Donation_Energy_ev	-0.827
PM7_Electrophilicity_ev	6.340920344619105
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~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]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)NC(c1ccc(cc1)c1c(ncs1)C)C)O)C(C)(C)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)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/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/p+1/fC56H71N12O5S/h61-62,65H,57H2/q+1
InChI_3D	1S/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/p+1/t32-,37-,39-,40+,41-,42+,46-,49+,56+/m0/s1
AuxInfo	1/1/N:50,49,51,52,53,1,2,3,8,6,7,4,5,27,28,29,30,36,37,33,9,31,32,34,35,10,11,38,39,40,12,54,21,16,41,13,42,15,44,45,46,47,14,19,17,43,18,20,55,22,24,25,26,23,56,48,66,57,58,59,67,68,60,61,65,62,64,63,73,72,69,70,71,74/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(39,40)(58,59)/F:m/E:m/rA:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNN+NNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s4d5;d3;d10s11;s6d7;d9;d8s14;s9s14;s13;d20;s17;;;;;;s27;;;;;;;;s29;s30;;;;s15s29s30;s24s31s32;s25s33;s27s38;s28s39;s34s35;s33s40;s31s32s34s35;s21;;;;;s16s50;s26;s51s52s53s55;s10d23;d11s23;d12s21;d19;d22s60;s17s38s39;s23s44s45;s26s40s43;s36s37s46;s22;s25s54;s24s55;d24;d25;d26;s18;s47;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;s42;s43;s44;s45;s46;s47;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s55;s66;s66;s67;s68;s72;s73;s65;/rC:5.6306,3.245,0;5.1344,4.1133,0;5.1318,2.3783,0;18.026,2.3244,0;17.8839,4.0536,0;17.0241,2.2421,0;16.8821,3.9713,0;4.1292,4.1147,0;2.2488,.8643,0;2.3202,-1.0237,0;2.371,.7106,0;20.9418,3.936,0;18.4508,3.2297,0;4.1266,2.3797,0;2.848,-.1683,0;16.4471,3.0651,0;1.75,-.0024,0;3.6202,3.248,0;3.2539,.8629,0;19.4474,3.3116,0;20.0972,2.5514,0;2.2464,-.8705,0;.8438,-.1128,0;11.5506,-3.6863,0;13.9627,1.356,0;13.0966,-1.8582,0;-2.4554,-.4956,0;-2.4504,.51,0;5.5449,.1024,0;4.3944,-1.1962,0;9.8261,-2.643,0;8.8016,-3.6179,0;15.0882,-.2006,0;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;14.8829,-1.8095,0;4.5973,-.217,0;9.8012,-3.6428,0;14.106,-.3881,0;-1.5056,-.866,0;-1.5056,.8716,0;7.8516,-1.5937,0;15.5685,-1.0793,0;8.8264,-2.6182,0;19.8654,1.5787,0;13.7064,2.84,0;13.022,-4.8573,0;14.0465,-3.8825,0;12.0471,-3.8327,0;14.703,2.9218,0;13.0717,-2.8579,0;13.0468,-3.8576,0;1.3155,-1.0002,0;1.3715,.7426,0;21.0212,2.9375,0;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;14.7849,1.9252,0;12.072,-2.833,0;12.0289,-4.5645,0;13.0586,1.7834,0;12.2433,-1.3368,0;2.6202,3.2494,0;16.7109,-2.405,0;19.9645,4.1678,0;6.1306,3.2443,0;5.3856,4.5455,0;5.3818,1.9452,0;18.3112,1.9137,0;18.0983,4.5053,0;16.8118,1.7895,0;16.5987,4.3832,0;3.8811,4.5488,0;1.9988,1.2973,0;2.5587,-1.4632,0;2.6336,1.1361,0;21.3215,4.2613,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;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;15.5494,-.0075,0;14.944,.2782,0;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;14.6233,-2.2368,0;15.281,-2.112,0;4.5232,.2775,0;9.7887,-4.1426,0;13.6061,-.3758,0;-1.598,-1.3574,0;-1.5965,1.3633,0;7.864,-1.0938,0;15.9796,-.7946,0;20.3518,1.4628,0;19.379,1.6946,0;19.7495,1.0923,0;13.7473,2.3416,0;13.6654,3.3383,0;13.208,2.799,0;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;14.6621,3.4202,0;13.5716,-2.8703,0;1.616,-2.8173,0;.8672,-2.3823,0;15.2369,1.7115,0;11.8329,-2.3939,0;2.3708,3.6828,0;17.2022,-2.3117,0;6.1747,-2.0448,0;
Duplicates	CHEMBL5196472_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p7.sdf