CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191453 (2533780)

Formula C₂₇H₂₄ClN₇O

MW 497.99

InChIKey AVDPIGFSKCEXFJ-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 66

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 5.22

logP 5.2806

PSA 92.59

MR 143.835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.11691

PM7_Total_Energy_ev -5504.21978

PM7_Electronic_Energy_ev -55859.94019

PM7_Dipole_Debye 6.60793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 438.47

PM7_COSMO_Volue_cubic_ang 558.06

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 2.9626115992970123

OPENEYE_Name 2-[(2~{S},3~{a}~{S},7~{a}~{S})-1-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl)-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-2-yl]-5-chloro-3-phenyl-quinazolin-4-one

SMILES c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC5CCCCC5N4c6c7cn[nH]c7ncn6

Canonical_SMILES Clc1cccc2c1c(=O)n(c(n2)[C@@H]1C[C@H]2[C@@H](N1c1ncnc3c1cn[nH]3)CCCC2)c1ccccc1

InChI 1/C27H24ClN7O/c28-19-10-6-11-20-23(19)27(36)34(17-8-2-1-3-9-17)26(32-20)22-13-16-7-4-5-12-21(16)35(22)25-18-14-31-33-24(18)29-15-30-25/h1-3,6,8-11,14-16,21-22H,4-5,7,12-13H2,(H,29,30,31,33)/f/h33H

InChI_3D 1S/C27H24ClN7O/c28-19-10-6-11-20-23(19)27(36)34(17-8-2-1-3-9-17)26(32-20)22-13-16-7-4-5-12-21(16)35(22)25-18-14-31-33-24(18)29-15-30-25/h1-3,6,8-11,14-16,21-22H,4-5,7,12-13H2,(H,29,30,31,33)/t16-,21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,20,21,4,22,6,7,8,5,23,24,9,10,26,14,11,15,13,27,25,12,16,17,19,18,36,29,30,28,31,32,33,34,35/E:(2,3)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s9;;s5d12;d6s7;d8s12;d11;s11;s12;;;s20;s20;s21;;s19s24;s22s24;s23s26;d9;d10s16;s10d17;s13d19;s16s28;s14s18s19;s17s25s27;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s32;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;3.1991,4.5232,0;1.8833,1.8289,0;2.8884,3.5653,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;1.8813,3.5649,0;3.3967,2.6975,0;2.6038,-.4989,0;3.4735,1.0079,0;6.4807,4.8537,0;5.524,5.1642,0;6.6863,3.8745,0;4.7729,4.4953,0;5.9465,2.195,0;4.9888,1.8834,0;5.946,3.2021,0;4.9882,3.5129,0;2.3842,5.1149,0;1.3851,2.6967,0;2.8891,1.8293,0;2.6012,1.5123,0;1.5697,4.5226,0;3.4748,.0023,0;4.3967,2.6979,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;3.6745,4.6779,0;1.6328,1.3962,0;6.9804,4.8704,0;6.5506,5.3488,0;5.7594,5.6053,0;5.1311,5.4734,0;6.9521,3.451,0;7.1499,4.0617,0;4.5086,4.9198,0;4.3097,4.3069,0;6.0507,1.706,0;6.4437,2.2475,0;5.1923,1.4267,0;5.8409,3.6909,0;4.4988,3.6152,0;1.0941,4.6769,0;

Duplicates CHEMBL5191453

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191453.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191453.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191453.sdf

Formula	C₂₇H₂₄ClN₇O
MW	497.99
InChIKey	AVDPIGFSKCEXFJ-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	66
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	5.22
logP	5.2806
PSA	92.59
MR	143.835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.11691
PM7_Total_Energy_ev	-5504.21978
PM7_Electronic_Energy_ev	-55859.94019
PM7_Dipole_Debye	6.60793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	438.47
PM7_COSMO_Volue_cubic_ang	558.06
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	2.9626115992970123
OPENEYE_Name	2-[(2~{S},3~{a}~{S},7~{a}~{S})-1-(1~{H}-pyrazolo[5,4-d]pyrimidin-4-yl)-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-2-yl]-5-chloro-3-phenyl-quinazolin-4-one
SMILES	c1ccc(cc1)n2c(=O)c3c(cccc3Cl)nc2C4CC5CCCCC5N4c6c7cn[nH]c7ncn6
Canonical_SMILES	Clc1cccc2c1c(=O)n(c(n2)[C@@H]1C[C@H]2[C@@H](N1c1ncnc3c1cn[nH]3)CCCC2)c1ccccc1
InChI	1/C27H24ClN7O/c28-19-10-6-11-20-23(19)27(36)34(17-8-2-1-3-9-17)26(32-20)22-13-16-7-4-5-12-21(16)35(22)25-18-14-31-33-24(18)29-15-30-25/h1-3,6,8-11,14-16,21-22H,4-5,7,12-13H2,(H,29,30,31,33)/f/h33H
InChI_3D	1S/C27H24ClN7O/c28-19-10-6-11-20-23(19)27(36)34(17-8-2-1-3-9-17)26(32-20)22-13-16-7-4-5-12-21(16)35(22)25-18-14-31-33-24(18)29-15-30-25/h1-3,6,8-11,14-16,21-22H,4-5,7,12-13H2,(H,29,30,31,33)/t16-,21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,20,21,4,22,6,7,8,5,23,24,9,10,26,14,11,15,13,27,25,12,16,17,19,18,36,29,30,28,31,32,33,34,35/E:(2,3)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s9;;s5d12;d6s7;d8s12;d11;s11;s12;;;s20;s20;s21;;s19s24;s22s24;s23s26;d9;d10s16;s10d17;s13d19;s16s28;s14s18s19;s17s25s27;d18;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s32;/rC:6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;3.1991,4.5232,0;1.8833,1.8289,0;2.8884,3.5653,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;1.8813,3.5649,0;3.3967,2.6975,0;2.6038,-.4989,0;3.4735,1.0079,0;6.4807,4.8537,0;5.524,5.1642,0;6.6863,3.8745,0;4.7729,4.4953,0;5.9465,2.195,0;4.9888,1.8834,0;5.946,3.2021,0;4.9882,3.5129,0;2.3842,5.1149,0;1.3851,2.6967,0;2.8891,1.8293,0;2.6012,1.5123,0;1.5697,4.5226,0;3.4748,.0023,0;4.3967,2.6979,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;3.6745,4.6779,0;1.6328,1.3962,0;6.9804,4.8704,0;6.5506,5.3488,0;5.7594,5.6053,0;5.1311,5.4734,0;6.9521,3.451,0;7.1499,4.0617,0;4.5086,4.9198,0;4.3097,4.3069,0;6.0507,1.706,0;6.4437,2.2475,0;5.1923,1.4267,0;5.8409,3.6909,0;4.4988,3.6152,0;1.0941,4.6769,0;
Duplicates	CHEMBL5191453
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191453.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191453.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191453.sdf