CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192528 (2534922)

Formula C₂₃H₁₆ClF₂N₇O

MW 479.88

InChIKey DTDJOUMUGFQFTJ-DFLUKEIKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.44

logP 4.51588

PSA 113.72

MR 126.328

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.49177

PM7_Total_Energy_ev -5836.72138

PM7_Electronic_Energy_ev -51537.40574

PM7_Dipole_Debye 0.39997

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.224

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 414.49

PM7_COSMO_Volue_cubic_ang 511.59

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.224

PM7_Energy_Gap_ev 8.108

PM7_Global_Hardness_ev 4.054

PM7_Global_Softness_ev 0.246669955599408

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.0135

PM7_Electrophilicity_ev 3.2966082881105083

OPENEYE_Name 4-amino-6-[(2~{S})-2-(5-chloro-4-oxo-3-phenyl-quinazolin-2-yl)-4,4-difluoro-pyrrolidin-1-yl]pyrimidine-5-carbonitrile

SMILES C(#N)c1c(ncnc1N)N2CC(CC2c3nc4cccc(c4c(=O)n3c5ccccc5)Cl)(F)F

Canonical_SMILES N#Cc1c(N)ncnc1N1CC(C[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)(F)F

InChI 1/C23H16ClF2N7O/c24-15-7-4-8-16-18(15)22(34)33(13-5-2-1-3-6-13)21(31-16)17-9-23(25,26)11-32(17)20-14(10-27)19(28)29-12-30-20/h1-8,12,17H,9,11H2,(H2,28,29,30)/f/h28H2

InChI_3D 1S/C23H16ClF2N7O/c24-15-7-4-8-16-18(15)22(34)33(13-5-2-1-3-6-13)21(31-16)17-9-23(25,26)11-32(17)20-14(10-27)19(28)29-12-30-20/h1-8,12,17H,9,11H2,(H2,28,29,30)/t17-/m0/s1

AuxInfo 1/1/N:2,3,4,5,7,8,9,6,20,1,21,10,14,11,15,13,22,12,17,16,19,18,23,34,32,33,24,30,26,25,27,29,28,31/E:(2,3)(5,6)(25,26)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFClHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s1;;s6d12;d7s8;d9s12;d11;s11;s12;;;;s19s20;s20s21;t1;d10s16;s10d17;s13d19;s14s18s19;s16s21s22;s17;d18;s23;s23;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s30;s30;/rC:8.3779,2.562,0;6.0818,-1.5031,0;5.2171,-2.0056,0;6.0847,-.5031,0;0,1.0056,0;.8679,1.5135,0;4.3466,-1.5029,0;5.2143,-.0004,0;;8.0626,-.4263,0;8.273,1.5676,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;7.3553,1.1578,0;9.081,.9784,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3991,2.691,0;5.9412,3.1935,0;4.9888,1.8834,0;4.988,3.501,0;8.4827,3.5565,0;7.2455,.1588,0;8.9803,-.0165,0;2.6012,1.5123,0;3.4748,.0023,0;5.9413,2.189,0;9.9941,1.3861,0;2.6037,-1.4989,0;5.3936,4.4151,0;4.1218,4.0006,0;.8676,-1.4977,0;6.5148,-1.7531,0;5.2178,-2.5056,0;6.5181,-.2537,0;-.4337,1.2543,0;.8679,2.0135,0;3.9144,-1.7541,0;5.2158,.4996,0;-.4326,-.2506,0;8.0123,-.9238,0;4.0274,3.0253,0;4.0281,2.3559,0;6.4385,3.1417,0;6.0445,3.6828,0;5.1914,1.4263,0;10.0459,1.8834,0;10.399,1.0927,0;

Duplicates CHEMBL5192528

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192528.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192528.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192528.sdf

Formula	C₂₃H₁₆ClF₂N₇O
MW	479.88
InChIKey	DTDJOUMUGFQFTJ-DFLUKEIKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.44
logP	4.51588
PSA	113.72
MR	126.328
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.49177
PM7_Total_Energy_ev	-5836.72138
PM7_Electronic_Energy_ev	-51537.40574
PM7_Dipole_Debye	0.39997
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.224
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	414.49
PM7_COSMO_Volue_cubic_ang	511.59
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.224
PM7_Energy_Gap_ev	8.108
PM7_Global_Hardness_ev	4.054
PM7_Global_Softness_ev	0.246669955599408
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.0135
PM7_Electrophilicity_ev	3.2966082881105083
OPENEYE_Name	4-amino-6-[(2~{S})-2-(5-chloro-4-oxo-3-phenyl-quinazolin-2-yl)-4,4-difluoro-pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(ncnc1N)N2CC(CC2c3nc4cccc(c4c(=O)n3c5ccccc5)Cl)(F)F
Canonical_SMILES	N#Cc1c(N)ncnc1N1CC(C[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl)(F)F
InChI	1/C23H16ClF2N7O/c24-15-7-4-8-16-18(15)22(34)33(13-5-2-1-3-6-13)21(31-16)17-9-23(25,26)11-32(17)20-14(10-27)19(28)29-12-30-20/h1-8,12,17H,9,11H2,(H2,28,29,30)/f/h28H2
InChI_3D	1S/C23H16ClF2N7O/c24-15-7-4-8-16-18(15)22(34)33(13-5-2-1-3-6-13)21(31-16)17-9-23(25,26)11-32(17)20-14(10-27)19(28)29-12-30-20/h1-8,12,17H,9,11H2,(H2,28,29,30)/t17-/m0/s1
AuxInfo	1/1/N:2,3,4,5,7,8,9,6,20,1,21,10,14,11,15,13,22,12,17,16,19,18,23,34,32,33,24,30,26,25,27,29,28,31/E:(2,3)(5,6)(25,26)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFFClHHHHHHHHHHHHHHHH/rB:;d2;s2;;d5;s3;d4;s5;;s1;;s6d12;d7s8;d9s12;d11;s11;s12;;;;s19s20;s20s21;t1;d10s16;s10d17;s13d19;s14s18s19;s16s21s22;s17;d18;s23;s23;s15;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s30;s30;/rC:8.3779,2.562,0;6.0818,-1.5031,0;5.2171,-2.0056,0;6.0847,-.5031,0;0,1.0056,0;.8679,1.5135,0;4.3466,-1.5029,0;5.2143,-.0004,0;;8.0626,-.4263,0;8.273,1.5676,0;1.7371,0,0;1.7358,1.0056,0;4.3408,-.4978,0;.8679,-.4977,0;7.3553,1.1578,0;9.081,.9784,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3991,2.691,0;5.9412,3.1935,0;4.9888,1.8834,0;4.988,3.501,0;8.4827,3.5565,0;7.2455,.1588,0;8.9803,-.0165,0;2.6012,1.5123,0;3.4748,.0023,0;5.9413,2.189,0;9.9941,1.3861,0;2.6037,-1.4989,0;5.3936,4.4151,0;4.1218,4.0006,0;.8676,-1.4977,0;6.5148,-1.7531,0;5.2178,-2.5056,0;6.5181,-.2537,0;-.4337,1.2543,0;.8679,2.0135,0;3.9144,-1.7541,0;5.2158,.4996,0;-.4326,-.2506,0;8.0123,-.9238,0;4.0274,3.0253,0;4.0281,2.3559,0;6.4385,3.1417,0;6.0445,3.6828,0;5.1914,1.4263,0;10.0459,1.8834,0;10.399,1.0927,0;
Duplicates	CHEMBL5192528
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192528.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192528.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192528.sdf