CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185804_p0 (2527603)

Formula C₅₇H₇₀N₁₂O₅S

MW 1035.32

InChIKey BRXUZQLPIXZYFU-ISENHKNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 75

Number_Rings 12

Number_Bonds 156

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 17

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 5.19

logP 7.9161

PSA 247.4

MR 303.773

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.01617

PM7_Total_Energy_ev -11831.07498

PM7_Electronic_Energy_ev -157634.4755

PM7_Dipole_Debye 3.13061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 961.69

PM7_COSMO_Volue_cubic_ang 1255.49

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 7.479

PM7_Global_Hardness_ev 3.7395

PM7_Global_Softness_ev 0.26741542987030353

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -0.934875

PM7_Electrophilicity_ev 2.8942046062307796

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]-1-piperidyl]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)C6CCN(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)N1CC[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)/f/h62-63H,58H2

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)/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:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.6306,3.245,0;5.1344,4.1133,0;5.1318,2.3783,0;11.4807,-8.4797,0;12.6977,-9.7163,0;10.7642,-9.1848,0;11.9812,-10.4214,0;4.1292,4.1147,0;2.2488,.8643,0;2.3202,-1.0237,0;2.371,.7106,0;14.6051,-7.3233,0;12.4437,-8.7491,0;4.1266,2.3797,0;11.0109,-10.1592,0;2.848,-.1683,0;1.75,-.0024,0;3.6202,3.248,0;3.2539,.8629,0;13.1565,-8.0476,0;13.0049,-7.0591,0;2.2464,-.8705,0;.8438,-.1128,0;6.4223,-6.8437,0;7.428,-10.7886,0;5.5279,-8.0554,0;-2.4554,-.4956,0;-2.4504,.51,0;10.3311,-12.2124,0;9.3342,-12.292,0;5.5449,.1024,0;4.3944,-1.1962,0;6.8342,-4.8707,0;8.2459,-4.7854,0;5.5125,-10.6465,0;6.7489,-3.4591,0;8.1606,-3.3738,0;6.2973,-.5641,0;5.1468,-1.8628,0;-.5,-.866,0;-.5,.8716,0;4.4143,-9.4529,0;4.5973,-.217,0;7.5828,-5.5338,0;6.0019,-9.7745,0;-1.5056,-.866,0;-1.5056,.8716,0;7.412,-2.7106,0;4.5309,-10.4476,0;9.7636,-11.3867,0;7.4974,-4.1222,0;12.1168,-6.5996,0;3.2824,-6.066,0;4.694,-5.9806,0;3.3678,-7.4776,0;4.7794,-7.3922,0;4.0309,-6.7291,0;1.3155,-1.0002,0;1.3715,.7426,0;13.9006,-6.6113,0;3.7602,-.0052,0;3.2515,-.8719,0;;-.9053,-.0567,0;5.3279,-9.0352,0;6.1021,-1.5501,0;1.3672,-2.3836,0;8.3374,-10.3726,0;5.4425,-6.6437,0;6.739,-7.7923,0;7.3336,-11.7841,0;6.4765,-7.7387,0;2.6202,3.2494,0;2.781,-10.4672,0;14.1426,-8.215,0;6.1306,3.2443,0;5.3856,4.5455,0;5.3818,1.9452,0;11.3558,-7.9956,0;13.1798,-9.8489,0;10.2827,-9.0501,0;12.1082,-10.905,0;3.8811,4.5488,0;1.9988,1.2973,0;2.5587,-1.4632,0;2.6336,1.1361,0;15.0994,-7.2482,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;10.4566,-12.6964,0;10.786,-12.0049,0;8.8522,-12.1592,0;9.287,-12.7897,0;5.3058,.5415,0;5.9361,.4138,0;4.1325,-1.6221,0;3.9297,-1.0118,0;6.46,-4.5391,0;6.5027,-5.2449,0;8.6201,-5.117,0;8.5774,-4.4111,0;5.363,-11.1236,0;5.9715,-10.8446,0;6.3747,-3.1275,0;6.4174,-3.8333,0;8.5348,-3.7053,0;8.4921,-2.9995,0;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;4.2547,-8.979,0;3.9264,-9.5624,0;4.5232,.2775,0;7.957,-5.8654,0;6.3334,-9.4002,0;-1.598,-1.3574,0;-1.5965,1.3633,0;7.7436,-2.3363,0;4.4838,-10.9454,0;12.3466,-6.1555,0;11.887,-7.0436,0;11.6727,-6.3698,0;2.9508,-6.4403,0;3.6139,-5.6917,0;2.9081,-5.7344,0;4.3198,-5.649,0;5.0683,-6.3122,0;5.0256,-5.6064,0;3.742,-7.8092,0;2.9935,-7.1461,0;3.0362,-7.8519,0;4.4479,-7.7665,0;1.616,-2.8173,0;.8672,-2.3823,0;8.3846,-9.8748,0;5.2842,-6.1695,0;2.3708,3.6828,0;2.5359,-10.903,0;

Duplicates CHEMBL5185804_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p0.sdf

Formula	C₅₇H₇₀N₁₂O₅S
MW	1035.32
InChIKey	BRXUZQLPIXZYFU-ISENHKNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	75
Number_Rings	12
Number_Bonds	156
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	17
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	5.19
logP	7.9161
PSA	247.4
MR	303.773
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.01617
PM7_Total_Energy_ev	-11831.07498
PM7_Electronic_Energy_ev	-157634.4755
PM7_Dipole_Debye	3.13061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	961.69
PM7_COSMO_Volue_cubic_ang	1255.49
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	7.479
PM7_Global_Hardness_ev	3.7395
PM7_Global_Softness_ev	0.26741542987030353
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-0.934875
PM7_Electrophilicity_ev	2.8942046062307796
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]-1-piperidyl]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)C6CCN(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)N1CC[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)/f/h62-63H,58H2
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)/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:145cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.6306,3.245,0;5.1344,4.1133,0;5.1318,2.3783,0;11.4807,-8.4797,0;12.6977,-9.7163,0;10.7642,-9.1848,0;11.9812,-10.4214,0;4.1292,4.1147,0;2.2488,.8643,0;2.3202,-1.0237,0;2.371,.7106,0;14.6051,-7.3233,0;12.4437,-8.7491,0;4.1266,2.3797,0;11.0109,-10.1592,0;2.848,-.1683,0;1.75,-.0024,0;3.6202,3.248,0;3.2539,.8629,0;13.1565,-8.0476,0;13.0049,-7.0591,0;2.2464,-.8705,0;.8438,-.1128,0;6.4223,-6.8437,0;7.428,-10.7886,0;5.5279,-8.0554,0;-2.4554,-.4956,0;-2.4504,.51,0;10.3311,-12.2124,0;9.3342,-12.292,0;5.5449,.1024,0;4.3944,-1.1962,0;6.8342,-4.8707,0;8.2459,-4.7854,0;5.5125,-10.6465,0;6.7489,-3.4591,0;8.1606,-3.3738,0;6.2973,-.5641,0;5.1468,-1.8628,0;-.5,-.866,0;-.5,.8716,0;4.4143,-9.4529,0;4.5973,-.217,0;7.5828,-5.5338,0;6.0019,-9.7745,0;-1.5056,-.866,0;-1.5056,.8716,0;7.412,-2.7106,0;4.5309,-10.4476,0;9.7636,-11.3867,0;7.4974,-4.1222,0;12.1168,-6.5996,0;3.2824,-6.066,0;4.694,-5.9806,0;3.3678,-7.4776,0;4.7794,-7.3922,0;4.0309,-6.7291,0;1.3155,-1.0002,0;1.3715,.7426,0;13.9006,-6.6113,0;3.7602,-.0052,0;3.2515,-.8719,0;;-.9053,-.0567,0;5.3279,-9.0352,0;6.1021,-1.5501,0;1.3672,-2.3836,0;8.3374,-10.3726,0;5.4425,-6.6437,0;6.739,-7.7923,0;7.3336,-11.7841,0;6.4765,-7.7387,0;2.6202,3.2494,0;2.781,-10.4672,0;14.1426,-8.215,0;6.1306,3.2443,0;5.3856,4.5455,0;5.3818,1.9452,0;11.3558,-7.9956,0;13.1798,-9.8489,0;10.2827,-9.0501,0;12.1082,-10.905,0;3.8811,4.5488,0;1.9988,1.2973,0;2.5587,-1.4632,0;2.6336,1.1361,0;15.0994,-7.2482,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;10.4566,-12.6964,0;10.786,-12.0049,0;8.8522,-12.1592,0;9.287,-12.7897,0;5.3058,.5415,0;5.9361,.4138,0;4.1325,-1.6221,0;3.9297,-1.0118,0;6.46,-4.5391,0;6.5027,-5.2449,0;8.6201,-5.117,0;8.5774,-4.4111,0;5.363,-11.1236,0;5.9715,-10.8446,0;6.3747,-3.1275,0;6.4174,-3.8333,0;8.5348,-3.7053,0;8.4921,-2.9995,0;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;4.2547,-8.979,0;3.9264,-9.5624,0;4.5232,.2775,0;7.957,-5.8654,0;6.3334,-9.4002,0;-1.598,-1.3574,0;-1.5965,1.3633,0;7.7436,-2.3363,0;4.4838,-10.9454,0;12.3466,-6.1555,0;11.887,-7.0436,0;11.6727,-6.3698,0;2.9508,-6.4403,0;3.6139,-5.6917,0;2.9081,-5.7344,0;4.3198,-5.649,0;5.0683,-6.3122,0;5.0256,-5.6064,0;3.742,-7.8092,0;2.9935,-7.1461,0;3.0362,-7.8519,0;4.4479,-7.7665,0;1.616,-2.8173,0;.8672,-2.3823,0;8.3846,-9.8748,0;5.2842,-6.1695,0;2.3708,3.6828,0;2.5359,-10.903,0;
Duplicates	CHEMBL5185804_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185804_p0.sdf