CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193121_t0 (2535581)

Formula C₂₇H₂₄ClN₇O

MW 497.99

InChIKey MICGSOGPUDLKQS-SREBMQDQNA-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 5.3

logP 5.2806

PSA 92.59

MR 143.835

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.88004

PM7_Total_Energy_ev -5504.75158

PM7_Electronic_Energy_ev -55892.1262

PM7_Dipole_Debye 5.81942

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.647

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 442.53

PM7_COSMO_Volue_cubic_ang 558.53

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.647

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 2.849101166942992

OPENEYE_Name 2-[(2~{S},3~{a}~{S},7~{a}~{S})-1-(9~{H}-purin-6-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)nc2C4CC5CCCCC5N4c6c7c(ncn6)[nH]cn7

Canonical_SMILES Clc1cccc2c1c(=O)n(c(n2)[C@@H]1C[C@H]2[C@@H](N1c1ncnc3c1nc[nH]3)CCCC2)c1ccccc1

InChI 1/C27H24ClN7O/c28-18-10-6-11-19-22(18)27(36)34(17-8-2-1-3-9-17)25(33-19)21-13-16-7-4-5-12-20(16)35(21)26-23-24(30-14-29-23)31-15-32-26/h1-3,6,8-11,14-16,20-21H,4-5,7,12-13H2,(H,29,30,31,32)/f/h30H

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

AuxInfo 1/1/N:1,2,3,20,21,4,22,6,7,8,5,23,24,10,9,26,14,15,13,27,25,11,12,16,19,17,18,36,30,32,28,29,31,33,34,35/E:(2,3)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d11;d6s7;d8s11;d12;s12;s11;;;s20;s20;s21;;s19s24;s22s24;s23s26;d9s16;s9d17;d10s12;s13d19;s10s16;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;;1.8833,1.8289,0;2.3842,5.1149,0;1.7371,0,0;2.8884,3.5653,0;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;1.3851,2.6967,0;2.8891,1.8293,0;3.1991,4.5232,0;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;1.6328,1.3962,0;2.3841,5.6149,0;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 CHEMBL5193121_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193121_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193121_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193121_t0.sdf

Formula	C₂₇H₂₄ClN₇O
MW	497.99
InChIKey	MICGSOGPUDLKQS-SREBMQDQNA-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	5.3
logP	5.2806
PSA	92.59
MR	143.835
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.88004
PM7_Total_Energy_ev	-5504.75158
PM7_Electronic_Energy_ev	-55892.1262
PM7_Dipole_Debye	5.81942
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.647
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	442.53
PM7_COSMO_Volue_cubic_ang	558.53
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.647
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	2.849101166942992
OPENEYE_Name	2-[(2~{S},3~{a}~{S},7~{a}~{S})-1-(9~{H}-purin-6-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)nc2C4CC5CCCCC5N4c6c7c(ncn6)[nH]cn7
Canonical_SMILES	Clc1cccc2c1c(=O)n(c(n2)[C@@H]1C[C@H]2[C@@H](N1c1ncnc3c1nc[nH]3)CCCC2)c1ccccc1
InChI	1/C27H24ClN7O/c28-18-10-6-11-19-22(18)27(36)34(17-8-2-1-3-9-17)25(33-19)21-13-16-7-4-5-12-20(16)35(21)26-23-24(30-14-29-23)31-15-32-26/h1-3,6,8-11,14-16,20-21H,4-5,7,12-13H2,(H,29,30,31,32)/f/h30H
InChI_3D	1S/C27H24ClN7O/c28-18-10-6-11-19-22(18)27(36)34(17-8-2-1-3-9-17)25(33-19)21-13-16-7-4-5-12-20(16)35(21)26-23-24(30-14-29-23)31-15-32-26/h1-3,6,8-11,14-16,20-21H,4-5,7,12-13H2,(H,29,30,31,32)/t16-,20-,21-/m0/s1
AuxInfo	1/1/N:1,2,3,20,21,4,22,6,7,8,5,23,24,10,9,26,14,15,13,27,25,11,12,16,19,17,18,36,30,32,28,29,31,33,34,35/E:(2,3)(8,9)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;;;s5d11;d6s7;d8s11;d12;s12;s11;;;s20;s20;s21;;s19s24;s22s24;s23s26;d9s16;s9d17;d10s12;s13d19;s10s16;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;;1.8833,1.8289,0;2.3842,5.1149,0;1.7371,0,0;2.8884,3.5653,0;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;1.3851,2.6967,0;2.8891,1.8293,0;3.1991,4.5232,0;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;1.6328,1.3962,0;2.3841,5.6149,0;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	CHEMBL5193121_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193121_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193121_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193121_t0.sdf