CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102954_t0 (3063)

Formula C₂₉H₂₉N₇O₆S

MW 603.65

InChIKey FIZXILPZWMCMSD-KLZIPNBQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 10

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.87

logP 3.7978

PSA 199.74

MR 157.208

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.86288

PM7_Total_Energy_ev -7202.62457

PM7_Electronic_Energy_ev -67830.34679

PM7_Dipole_Debye 7.07071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.483

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 581.23

PM7_COSMO_Volue_cubic_ang 689.83

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 8.483

PM7_Energy_Gap_ev 7.38

PM7_Global_Hardness_ev 3.69

PM7_Global_Softness_ev 0.27100271002710025

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -0.9225

PM7_Electrophilicity_ev 3.1128521680216803

OPENEYE_Name (2~{S})-2-[[4-[[(6~{R})-4-hydroxy-2-methyl-7,8-dihydro-6~{H}-cyclopenta[g]quinazolin-6-yl]-prop-2-ynyl-amino]benzoyl]amino]-5-(1~{H}-1,2,4-triazol-3-ylsulfonyl)pentanoic acid

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCCS(=O)(=O)c2nc[nH]n2)C3c4cc5c(cc4CC3)nc(nc5O)C

Canonical_SMILES C#CCN([C@@H]1CCc2c1cc1c(O)nc(nc1c2)C)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCCS(=O)(=O)c1n[nH]cn1

InChI 1/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/f/h31,34,38-39H

InChI_3D 1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25+/m0/s1

AuxInfo 1/1/N:1,24,2,26,27,3,4,21,5,6,22,25,28,8,7,9,17,11,13,15,12,10,29,14,23,19,16,20,18,30,34,31,32,35,33,36,37,41,38,42,39,40,43/E:(6,7)(9,10)(39,40)(41,42)/F:1,24,2,26,27,3,4,21,5,6,22,25,28,8,7,9,17,11,13,15,12,10,29,14,23,19,16,20,18,30,34,31,32,35,33,36,37,41,42,38,39,40,43/E:(6,7)(9,10)(41,42)/CRV:43.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;d7;s3d4;s7;s8d12;d8s10;s5d6;s10;;;s11;;s13;s21;s12s22;s17;s2;;s26;s26;s20s27;d9s18;s14d17;d16s17;d18;s9s33;s19s29;s15s23s25;d19;d20;;;s16;s20;s18s28d39d40;s1;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s35;s41;s42;/rC:8.5445,-.6963,0;7.6783,-1.196,0;5.0776,-4.708,0;6.8126,-4.7086,0;5.0779,-3.7028,0;6.8129,-3.7034,0;2.6037,-1.5046,0;2.6012,.5067,0;6.3073,-14.2442,0;1.7371,-1.0057,0;5.9449,-5.2058,0;3.4722,-1.0081,0;3.4726,-.0003,0;1.7357,0,0;5.9456,-3.1954,0;.8679,-1.5035,0;;6.8084,-12.7061,0;5.9446,-6.2058,0;7.8101,-7.7065,0;4.4313,.3108,0;5.0234,-.5047,0;4.4307,-1.3199,0;-.8675,.4975,0;6.8121,-1.6957,0;6.8094,-9.7061,0;6.8098,-8.7061,0;6.8091,-10.7061,0;6.8101,-7.7061,0;5.9972,-13.2935,0;.8679,.5078,0;0,-1.0057,0;7.6192,-13.2941,0;7.3076,-14.2492,0;6.8104,-6.7061,0;5.9459,-2.1954,0;5.0784,-6.7055,0;8.3104,-6.8406,0;7.8087,-11.7065,0;5.8087,-11.7058,0;.8676,-2.5035,0;8.3098,-8.5726,0;6.8087,-11.7061,0;8.9776,-.4464,0;4.6449,-4.9585,0;7.2452,-4.9594,0;4.6443,-3.454,0;7.2468,-3.4548,0;2.6029,-2.0046,0;2.6005,1.0067,0;6.0126,-14.6481,0;4.2281,.7676,0;4.8644,.5607,0;5.3951,-.1703,0;5.3949,-.8394,0;4.2272,-1.7766,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;7.062,-2.1288,0;6.5623,-1.2626,0;6.3094,-9.7059,0;7.3094,-9.7063,0;7.3098,-8.7063,0;6.3098,-8.7059,0;6.3091,-10.7059,0;7.3091,-10.7063,0;6.3101,-7.7059,0;7.6003,-14.6546,0;7.2435,-6.4563,0;1.3005,-2.7536,0;8.8098,-8.5728,0;

Duplicates CHEMBL102954_t0;CHEMBL103105_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t0.sdf

Formula	C₂₉H₂₉N₇O₆S
MW	603.65
InChIKey	FIZXILPZWMCMSD-KLZIPNBQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	10
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.87
logP	3.7978
PSA	199.74
MR	157.208
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.86288
PM7_Total_Energy_ev	-7202.62457
PM7_Electronic_Energy_ev	-67830.34679
PM7_Dipole_Debye	7.07071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.483
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	581.23
PM7_COSMO_Volue_cubic_ang	689.83
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	8.483
PM7_Energy_Gap_ev	7.38
PM7_Global_Hardness_ev	3.69
PM7_Global_Softness_ev	0.27100271002710025
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-0.9225
PM7_Electrophilicity_ev	3.1128521680216803
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{R})-4-hydroxy-2-methyl-7,8-dihydro-6~{H}-cyclopenta[g]quinazolin-6-yl]-prop-2-ynyl-amino]benzoyl]amino]-5-(1~{H}-1,2,4-triazol-3-ylsulfonyl)pentanoic acid
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)O)CCCS(=O)(=O)c2nc[nH]n2)C3c4cc5c(cc4CC3)nc(nc5O)C
Canonical_SMILES	C#CCN([C@@H]1CCc2c1cc1c(O)nc(nc1c2)C)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCCS(=O)(=O)c1n[nH]cn1
InChI	1/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/f/h31,34,38-39H
InChI_3D	1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25+/m0/s1
AuxInfo	1/1/N:1,24,2,26,27,3,4,21,5,6,22,25,28,8,7,9,17,11,13,15,12,10,29,14,23,19,16,20,18,30,34,31,32,35,33,36,37,41,38,42,39,40,43/E:(6,7)(9,10)(39,40)(41,42)/F:1,24,2,26,27,3,4,21,5,6,22,25,28,8,7,9,17,11,13,15,12,10,29,14,23,19,16,20,18,30,34,31,32,35,33,36,37,41,42,38,39,40,43/E:(6,7)(9,10)(41,42)/CRV:43.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;d7;s3d4;s7;s8d12;d8s10;s5d6;s10;;;s11;;s13;s21;s12s22;s17;s2;;s26;s26;s20s27;d9s18;s14d17;d16s17;d18;s9s33;s19s29;s15s23s25;d19;d20;;;s16;s20;s18s28d39d40;s1;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s34;s35;s41;s42;/rC:8.5445,-.6963,0;7.6783,-1.196,0;5.0776,-4.708,0;6.8126,-4.7086,0;5.0779,-3.7028,0;6.8129,-3.7034,0;2.6037,-1.5046,0;2.6012,.5067,0;6.3073,-14.2442,0;1.7371,-1.0057,0;5.9449,-5.2058,0;3.4722,-1.0081,0;3.4726,-.0003,0;1.7357,0,0;5.9456,-3.1954,0;.8679,-1.5035,0;;6.8084,-12.7061,0;5.9446,-6.2058,0;7.8101,-7.7065,0;4.4313,.3108,0;5.0234,-.5047,0;4.4307,-1.3199,0;-.8675,.4975,0;6.8121,-1.6957,0;6.8094,-9.7061,0;6.8098,-8.7061,0;6.8091,-10.7061,0;6.8101,-7.7061,0;5.9972,-13.2935,0;.8679,.5078,0;0,-1.0057,0;7.6192,-13.2941,0;7.3076,-14.2492,0;6.8104,-6.7061,0;5.9459,-2.1954,0;5.0784,-6.7055,0;8.3104,-6.8406,0;7.8087,-11.7065,0;5.8087,-11.7058,0;.8676,-2.5035,0;8.3098,-8.5726,0;6.8087,-11.7061,0;8.9776,-.4464,0;4.6449,-4.9585,0;7.2452,-4.9594,0;4.6443,-3.454,0;7.2468,-3.4548,0;2.6029,-2.0046,0;2.6005,1.0067,0;6.0126,-14.6481,0;4.2281,.7676,0;4.8644,.5607,0;5.3951,-.1703,0;5.3949,-.8394,0;4.2272,-1.7766,0;-1.1162,.0638,0;-.6187,.9312,0;-1.3012,.7462,0;7.062,-2.1288,0;6.5623,-1.2626,0;6.3094,-9.7059,0;7.3094,-9.7063,0;7.3098,-8.7063,0;6.3098,-8.7059,0;6.3091,-10.7059,0;7.3091,-10.7063,0;6.3101,-7.7059,0;7.6003,-14.6546,0;7.2435,-6.4563,0;1.3005,-2.7536,0;8.8098,-8.5728,0;
Duplicates	CHEMBL102954_t0;CHEMBL103105_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t0.sdf