CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187196 (2529091)

Formula C₂₇H₂₆ClN₅O

MW 471.99

InChIKey NPGFIIMITCLDDF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.6

logP 5.7127

PSA 63.91

MR 139.149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.9847

PM7_Total_Energy_ev -5160.07724

PM7_Electronic_Energy_ev -51701.47993

PM7_Dipole_Debye 4.49567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 439

PM7_COSMO_Volue_cubic_ang 549.46

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.716

PM7_Electronigativity_ev 4.716

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 2.8060378501135506

OPENEYE_Name 2-[(2~{S},3~{a}~{S},7~{a}~{S})-1-(4-methylpyrimidin-2-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)nc2C4CC5CCCCC5N4c6nccc(n6)C

Canonical_SMILES Cc1ccnc(n1)N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl

InChI 1/C27H26ClN5O/c1-17-14-15-29-27(30-17)33-22-13-6-5-8-18(22)16-23(33)25-31-21-12-7-11-20(28)24(21)26(34)32(25)19-9-3-2-4-10-19/h2-4,7,9-12,14-15,18,22-23H,5-6,8,13,16H2,1H3

InChI_3D 1S/C27H26ClN5O/c1-17-14-15-29-27(30-17)33-22-13-6-5-8-18(22)16-23(33)25-31-21-12-7-11-20(28)24(21)26(34)32(25)19-9-3-2-4-10-19/h2-4,7,9-12,14-15,18,22-23H,5-6,8,13,16H2,1H3/t18-,22-,23-/m0/s1

AuxInfo 1/0/N:27,1,2,3,19,20,4,21,6,7,8,5,22,9,10,23,15,25,13,14,12,26,24,11,18,17,16,34,28,29,30,31,32,33/E:(3,4)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s5d11;d6s7;d8s11;s9;;s11;;;s19;s19;s20;;s18s23;s21s23;s22s25;s15;s10d16;d15s16;s12d18;s13s17s18;s16s24s26;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;/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;;1.3917,2.7056,0;1.8921,1.8339,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;1.8963,3.569,0;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;1.3985,4.4362,0;2.897,1.8256,0;2.8963,3.5692,0;2.6012,1.5123,0;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;.8917,2.7075,0;1.6398,1.4022,0;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;1.8321,4.6851,0;.9648,4.1873,0;1.1496,4.8699,0;

Duplicates CHEMBL5187196

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187196.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187196.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187196.sdf

Formula	C₂₇H₂₆ClN₅O
MW	471.99
InChIKey	NPGFIIMITCLDDF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.6
logP	5.7127
PSA	63.91
MR	139.149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.9847
PM7_Total_Energy_ev	-5160.07724
PM7_Electronic_Energy_ev	-51701.47993
PM7_Dipole_Debye	4.49567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	439
PM7_COSMO_Volue_cubic_ang	549.46
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.716
PM7_Electronigativity_ev	4.716
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	2.8060378501135506
OPENEYE_Name	2-[(2~{S},3~{a}~{S},7~{a}~{S})-1-(4-methylpyrimidin-2-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)nc2C4CC5CCCCC5N4c6nccc(n6)C
Canonical_SMILES	Cc1ccnc(n1)N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl
InChI	1/C27H26ClN5O/c1-17-14-15-29-27(30-17)33-22-13-6-5-8-18(22)16-23(33)25-31-21-12-7-11-20(28)24(21)26(34)32(25)19-9-3-2-4-10-19/h2-4,7,9-12,14-15,18,22-23H,5-6,8,13,16H2,1H3
InChI_3D	1S/C27H26ClN5O/c1-17-14-15-29-27(30-17)33-22-13-6-5-8-18(22)16-23(33)25-31-21-12-7-11-20(28)24(21)26(34)32(25)19-9-3-2-4-10-19/h2-4,7,9-12,14-15,18,22-23H,5-6,8,13,16H2,1H3/t18-,22-,23-/m0/s1
AuxInfo	1/0/N:27,1,2,3,19,20,4,21,6,7,8,5,22,9,10,23,15,25,13,14,12,26,24,11,18,17,16,34,28,29,30,31,32,33/E:(3,4)(9,10)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;d9;;s5d11;d6s7;d8s11;s9;;s11;;;s19;s19;s20;;s18s23;s21s23;s22s25;s15;s10d16;d15s16;s12d18;s13s17s18;s16s24s26;d17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s27;/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;;1.3917,2.7056,0;1.8921,1.8339,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;1.8963,3.569,0;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;1.3985,4.4362,0;2.897,1.8256,0;2.8963,3.5692,0;2.6012,1.5123,0;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;.8917,2.7075,0;1.6398,1.4022,0;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;1.8321,4.6851,0;.9648,4.1873,0;1.1496,4.8699,0;
Duplicates	CHEMBL5187196
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187196.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187196.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187196.sdf