CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102954_t1 (3064)

Formula C₂₉H₂₈N₇O₆S

MW 602.64

InChIKey FIZXILPZWMCMSD-LUOHPXDHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 13

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.25

logP 3.3855

PSA 199.48

MR 158.01

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.7761

PM7_Total_Energy_ev -7191.89765

PM7_Electronic_Energy_ev -67019.51191

PM7_Dipole_Debye 27.69424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.36

PM7_LUMO_Energy_ev 0.539

PM7_COSMO_Area_square_ang 583.79

PM7_COSMO_Volue_cubic_ang 688.48

PM7_Electron_Affinity_ev -0.539

PM7_Ionization_Energy_ev 5.36

PM7_Energy_Gap_ev 5.899

PM7_Global_Hardness_ev 2.9495

PM7_Global_Softness_ev 0.3390405153415833

PM7_Chemical_Potential_ev -2.4105

PM7_Electronigativity_ev 2.4105

PM7_Back_Donation_Energy_ev -0.737375

PM7_Electrophilicity_ev 0.9849991947787761

OPENEYE_Name (2~{S})-2-[[4-[[(6~{R})-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynyl-amino]benzoyl]amino]-5-(1~{H}-1,2,4-triazol-5-ylsulfonyl)pentanoate

SMILES C#CCN(c1ccc(cc1)C(=O)NC(C(=O)[O-])CCCS(=O)(=O)c2ncn[nH]2)C3c4cc5c(cc4CC3)nc([nH]c5=O)C

Canonical_SMILES C#CCN([C@@H]1CCc2c1cc1c(c2)nc([nH]c1=O)C)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCCS(=O)(=O)c1ncn[nH]1

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)/p-1/fC29H28N7O6S/h33-35H/q-1

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:m/E:m/CRV:43.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;d7;s3d4;s7;s8d12;d8s10;s5d6;s10;;;s11;;s13;s21;s12s22;s17;s2;;s26;s26;s20s27;s9d18;s14d17;s16s17;s18;d9s33;s19s29;s15s23s25;d19;d20;;;d16;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;s32;s33;s35;/rC:8.5447,.6901,0;7.6789,1.1904,0;5.0805,4.7042,0;6.8155,4.7036,0;5.0801,3.699,0;6.8151,3.6984,0;2.6012,1.5124,0;2.6037,-.4989,0;7.3189,14.2388,0;1.7357,1.0057,0;5.9482,5.2014,0;3.4726,1.0054,0;3.4722,-.0024,0;1.7371,0,0;5.9475,3.191,0;.8679,1.5135,0;;6.8167,12.7011,0;5.9485,6.2014,0;7.815,7.7008,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-.8653,-.5012,0;6.813,1.6907,0;6.8157,9.7011,0;6.8154,8.7011,0;6.816,10.7011,0;6.815,7.7011,0;7.6277,13.2861,0;.8679,-.4978,0;0,1.0057,0;6.0058,13.2869,0;6.3173,14.242,0;6.8147,6.7011,0;5.9471,2.191,0;5.0826,6.7017,0;8.3147,6.8346,0;7.8164,11.7008,0;5.8164,11.7014,0;.8679,2.5135,0;8.3153,8.5666,0;6.8164,11.7011,0;8.9776,.44,0;4.6479,4.955,0;7.2482,4.9541,0;4.6463,3.4504,0;7.2488,3.4495,0;2.6005,2.0124,0;2.6029,-.9989,0;7.6136,14.6428,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.298,-.7518,0;7.0631,2.1236,0;6.5629,1.2578,0;6.3157,9.7013,0;7.3157,9.7009,0;7.3154,8.7009,0;6.3154,8.7013,0;6.316,10.7013,0;7.316,10.7009,0;6.315,7.7013,0;-.4337,1.2544,0;5.5304,13.132,0;7.2476,6.4509,0;

Duplicates CHEMBL102954_t1;CHEMBL103105_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t1.sdf

Formula	C₂₉H₂₈N₇O₆S
MW	602.64
InChIKey	FIZXILPZWMCMSD-LUOHPXDHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	13
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.25
logP	3.3855
PSA	199.48
MR	158.01
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.7761
PM7_Total_Energy_ev	-7191.89765
PM7_Electronic_Energy_ev	-67019.51191
PM7_Dipole_Debye	27.69424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.36
PM7_LUMO_Energy_ev	0.539
PM7_COSMO_Area_square_ang	583.79
PM7_COSMO_Volue_cubic_ang	688.48
PM7_Electron_Affinity_ev	-0.539
PM7_Ionization_Energy_ev	5.36
PM7_Energy_Gap_ev	5.899
PM7_Global_Hardness_ev	2.9495
PM7_Global_Softness_ev	0.3390405153415833
PM7_Chemical_Potential_ev	-2.4105
PM7_Electronigativity_ev	2.4105
PM7_Back_Donation_Energy_ev	-0.737375
PM7_Electrophilicity_ev	0.9849991947787761
OPENEYE_Name	(2~{S})-2-[[4-[[(6~{R})-2-methyl-4-oxo-3,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl]-prop-2-ynyl-amino]benzoyl]amino]-5-(1~{H}-1,2,4-triazol-5-ylsulfonyl)pentanoate
SMILES	C#CCN(c1ccc(cc1)C(=O)NC(C(=O)[O-])CCCS(=O)(=O)c2ncn[nH]2)C3c4cc5c(cc4CC3)nc([nH]c5=O)C
Canonical_SMILES	C#CCN([C@@H]1CCc2c1cc1c(c2)nc([nH]c1=O)C)c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCCS(=O)(=O)c1ncn[nH]1
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)/p-1/fC29H28N7O6S/h33-35H/q-1
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:m/E:m/CRV:43.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;d7;s3d4;s7;s8d12;d8s10;s5d6;s10;;;s11;;s13;s21;s12s22;s17;s2;;s26;s26;s20s27;s9d18;s14d17;s16s17;s18;d9s33;s19s29;s15s23s25;d19;d20;;;d16;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;s32;s33;s35;/rC:8.5447,.6901,0;7.6789,1.1904,0;5.0805,4.7042,0;6.8155,4.7036,0;5.0801,3.699,0;6.8151,3.6984,0;2.6012,1.5124,0;2.6037,-.4989,0;7.3189,14.2388,0;1.7357,1.0057,0;5.9482,5.2014,0;3.4726,1.0054,0;3.4722,-.0024,0;1.7371,0,0;5.9475,3.191,0;.8679,1.5135,0;;6.8167,12.7011,0;5.9485,6.2014,0;7.815,7.7008,0;4.4307,-.3142,0;5.0234,.501,0;4.4313,1.3165,0;-.8653,-.5012,0;6.813,1.6907,0;6.8157,9.7011,0;6.8154,8.7011,0;6.816,10.7011,0;6.815,7.7011,0;7.6277,13.2861,0;.8679,-.4978,0;0,1.0057,0;6.0058,13.2869,0;6.3173,14.242,0;6.8147,6.7011,0;5.9471,2.191,0;5.0826,6.7017,0;8.3147,6.8346,0;7.8164,11.7008,0;5.8164,11.7014,0;.8679,2.5135,0;8.3153,8.5666,0;6.8164,11.7011,0;8.9776,.44,0;4.6479,4.955,0;7.2482,4.9541,0;4.6463,3.4504,0;7.2488,3.4495,0;2.6005,2.0124,0;2.6029,-.9989,0;7.6136,14.6428,0;4.8636,-.5643,0;4.2272,-.7709,0;5.3951,.8354,0;5.3949,.1663,0;4.2281,1.7733,0;-1.1159,-.0686,0;-.6147,-.9339,0;-1.298,-.7518,0;7.0631,2.1236,0;6.5629,1.2578,0;6.3157,9.7013,0;7.3157,9.7009,0;7.3154,8.7009,0;6.3154,8.7013,0;6.316,10.7013,0;7.316,10.7009,0;6.315,7.7013,0;-.4337,1.2544,0;5.5304,13.132,0;7.2476,6.4509,0;
Duplicates	CHEMBL102954_t1;CHEMBL103105_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102954_t1.sdf