CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187939 (2529878)

Formula C₂₇H₂₃ClFN₇O

MW 515.98

InChIKey XUANUANWNLHHLZ-KEAFGAQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.8

logP 5.57848

PSA 113.72

MR 143.26

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.04299

PM7_Total_Energy_ev -5957.25134

PM7_Electronic_Energy_ev -58911.70787

PM7_Dipole_Debye 2.27569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.183

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 452.11

PM7_COSMO_Volue_cubic_ang 575

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 9.183

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -5.1095

PM7_Electronigativity_ev 5.1095

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.204491254449491

OPENEYE_Name 4-[(2~{S},3~{a}~{S},7~{a}~{S})-2-[5-chloro-3-(3-fluorophenyl)-4-oxo-quinazolin-2-yl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]-6-amino-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(ncnc1N)N2C(CC3C2CCCC3)c4nc5cccc(c5c(=O)n4c6cccc(c6)F)Cl

Canonical_SMILES N#Cc1c(N)ncnc1N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(c2c(=O)n1c1cccc(c1)F)Cl

InChI 1/C27H23ClFN7O/c28-19-8-4-9-20-23(19)27(37)35(17-7-3-6-16(29)12-17)26(34-20)22-11-15-5-1-2-10-21(15)36(22)25-18(13-30)24(31)32-14-33-25/h3-4,6-9,12,14-15,21-22H,1-2,5,10-11H2,(H2,31,32,33)/f/h31H2

InChI_3D 1S/C27H23ClFN7O/c28-19-8-4-9-20-23(19)27(37)35(17-7-3-6-16(29)12-17)26(34-20)22-11-15-5-1-2-10-21(15)36(22)25-18(13-30)24(31)32-14-33-25/h3-4,6-9,12,14-15,21-22H,1-2,5,10-11H2,(H2,31,32,33)/t15-,21-,22-/m0/s1

AuxInfo 1/1/N:20,21,3,2,22,6,5,7,4,23,24,8,1,9,26,14,13,10,15,12,27,25,11,17,16,19,18,37,36,28,34,30,29,31,32,33,35/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;s2;;;s1;;s4d11;s5d8;d6s8;d7s11;d10;s10;s11;;;s20;s20;s21;;s19s24;s22s24;s23s26;t1;d9s16;s9d17;s12d19;s13s18s19;s16s25s27;s17;d18;s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s34;s34;/rC:3.3973,4.4347,0;0,1.0056,0;6.7253,-.8704,0;.8679,1.5135,0;5.8571,-.3741,0;6.7267,-1.8756,0;;4.9917,-1.878,0;1.8921,1.8339,0;2.8963,3.5692,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.8599,-2.3845,0;.8679,-.4977,0;3.3967,2.6975,0;1.8963,3.569,0;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;3.8982,5.3001,0;2.897,1.8256,0;1.3917,2.7056,0;2.6012,1.5123,0;3.4748,.0023,0;4.3967,2.6979,0;1.3985,4.4362,0;2.6037,-1.4989,0;5.8612,-3.3845,0;.8676,-1.4977,0;-.4337,1.2543,0;7.1576,-.6192,0;.8679,2.0135,0;5.8564,.1259,0;7.1608,-2.1237,0;-.4326,-.2506,0;4.5583,-2.1273,0;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;1.6496,4.8686,0;.8985,4.4375,0;

Duplicates CHEMBL5187939

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187939.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187939.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187939.sdf

Formula	C₂₇H₂₃ClFN₇O
MW	515.98
InChIKey	XUANUANWNLHHLZ-KEAFGAQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.8
logP	5.57848
PSA	113.72
MR	143.26
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.04299
PM7_Total_Energy_ev	-5957.25134
PM7_Electronic_Energy_ev	-58911.70787
PM7_Dipole_Debye	2.27569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.183
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	452.11
PM7_COSMO_Volue_cubic_ang	575
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	9.183
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-5.1095
PM7_Electronigativity_ev	5.1095
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.204491254449491
OPENEYE_Name	4-[(2~{S},3~{a}~{S},7~{a}~{S})-2-[5-chloro-3-(3-fluorophenyl)-4-oxo-quinazolin-2-yl]-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]-6-amino-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(ncnc1N)N2C(CC3C2CCCC3)c4nc5cccc(c5c(=O)n4c6cccc(c6)F)Cl
Canonical_SMILES	N#Cc1c(N)ncnc1N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(c2c(=O)n1c1cccc(c1)F)Cl
InChI	1/C27H23ClFN7O/c28-19-8-4-9-20-23(19)27(37)35(17-7-3-6-16(29)12-17)26(34-20)22-11-15-5-1-2-10-21(15)36(22)25-18(13-30)24(31)32-14-33-25/h3-4,6-9,12,14-15,21-22H,1-2,5,10-11H2,(H2,31,32,33)/f/h31H2
InChI_3D	1S/C27H23ClFN7O/c28-19-8-4-9-20-23(19)27(37)35(17-7-3-6-16(29)12-17)26(34-20)22-11-15-5-1-2-10-21(15)36(22)25-18(13-30)24(31)32-14-33-25/h3-4,6-9,12,14-15,21-22H,1-2,5,10-11H2,(H2,31,32,33)/t15-,21-,22-/m0/s1
AuxInfo	1/1/N:20,21,3,2,22,6,5,7,4,23,24,8,1,9,26,14,13,10,15,12,27,25,11,17,16,19,18,37,36,28,34,30,29,31,32,33,35/F:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;s3;s2;;;s1;;s4d11;s5d8;d6s8;d7s11;d10;s10;s11;;;s20;s20;s21;;s19s24;s22s24;s23s26;t1;d9s16;s9d17;s12d19;s13s18s19;s16s25s27;s17;d18;s14;s15;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s34;s34;/rC:3.3973,4.4347,0;0,1.0056,0;6.7253,-.8704,0;.8679,1.5135,0;5.8571,-.3741,0;6.7267,-1.8756,0;;4.9917,-1.878,0;1.8921,1.8339,0;2.8963,3.5692,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;5.8599,-2.3845,0;.8679,-.4977,0;3.3967,2.6975,0;1.8963,3.569,0;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;3.8982,5.3001,0;2.897,1.8256,0;1.3917,2.7056,0;2.6012,1.5123,0;3.4748,.0023,0;4.3967,2.6979,0;1.3985,4.4362,0;2.6037,-1.4989,0;5.8612,-3.3845,0;.8676,-1.4977,0;-.4337,1.2543,0;7.1576,-.6192,0;.8679,2.0135,0;5.8564,.1259,0;7.1608,-2.1237,0;-.4326,-.2506,0;4.5583,-2.1273,0;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;1.6496,4.8686,0;.8985,4.4375,0;
Duplicates	CHEMBL5187939
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187939.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187939.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187939.sdf