CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191731 (2534068)

Formula C₁₈H₁₂ClFN₂

MW 310.76

InChIKey VAGRGVBSDHXTCB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.03

logP 5.186

PSA 17.82

MR 88.905

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.4108

PM7_Total_Energy_ev -3476.69787

PM7_Electronic_Energy_ev -23873.02726

PM7_Dipole_Debye 5.9609

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -1.102

PM7_COSMO_Area_square_ang 307.97

PM7_COSMO_Volue_cubic_ang 345.85

PM7_Electron_Affinity_ev 1.102

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.211143985924504

OPENEYE_Name 4-(4-chlorophenyl)-7-fluoro-3-methyl-pyrrolo[2,3-c]quinoline

SMILES c1cc(cc2c1c3ccn(c3c(n2)c4ccc(cc4)Cl)C)F

Canonical_SMILES Clc1ccc(cc1)c1nc2cc(F)ccc2c2c1n(C)cc2

InChI 1/C18H12ClFN2/c1-22-9-8-15-14-7-6-13(20)10-16(14)21-17(18(15)22)11-2-4-12(19)5-3-11/h2-10H,1H3

InChI_3D 1S/C18H12ClFN2/c1-22-9-8-15-14-7-6-13(20)10-16(14)21-17(18(15)22)11-2-4-12(19)5-3-11/h2-10H,1H3

AuxInfo 1/0/N:18,2,3,5,6,4,1,7,9,8,12,16,15,10,11,13,17,14,22,21,19,20/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCCCNNFClHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s1;s7d10;s2d3;s8s10;s11;s4d8;s5d6;s12d14;;d13s17;s9s14s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;/rC:.8679,1.5134,0;5.8551,-.3695,0;4.9881,-1.8723,0;0,1.0056,0;6.7258,-.8718,0;5.8588,-2.3746,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.9906,-.8723,0;1.7371,0,0;3.4726,1.0054,0;;6.732,-1.8769,0;3.4748,.0022,0;5.2015,1.4663,0;2.6038,-.4989,0;4.224,1.6775,0;-.8653,-.5012,0;7.5982,-2.3766,0;.8679,2.0134,0;5.8542,.1305,0;4.5548,-2.1218,0;-.4337,1.2543,0;7.1579,-.6204,0;5.8575,-2.8746,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;5.307,1.9551,0;5.6902,1.3608,0;5.0959,.9776,0;

Duplicates CHEMBL5191731

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191731.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191731.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191731.sdf

Formula	C₁₈H₁₂ClFN₂
MW	310.76
InChIKey	VAGRGVBSDHXTCB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.03
logP	5.186
PSA	17.82
MR	88.905
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.4108
PM7_Total_Energy_ev	-3476.69787
PM7_Electronic_Energy_ev	-23873.02726
PM7_Dipole_Debye	5.9609
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-1.102
PM7_COSMO_Area_square_ang	307.97
PM7_COSMO_Volue_cubic_ang	345.85
PM7_Electron_Affinity_ev	1.102
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.211143985924504
OPENEYE_Name	4-(4-chlorophenyl)-7-fluoro-3-methyl-pyrrolo[2,3-c]quinoline
SMILES	c1cc(cc2c1c3ccn(c3c(n2)c4ccc(cc4)Cl)C)F
Canonical_SMILES	Clc1ccc(cc1)c1nc2cc(F)ccc2c2c1n(C)cc2
InChI	1/C18H12ClFN2/c1-22-9-8-15-14-7-6-13(20)10-16(14)21-17(18(15)22)11-2-4-12(19)5-3-11/h2-10H,1H3
InChI_3D	1S/C18H12ClFN2/c1-22-9-8-15-14-7-6-13(20)10-16(14)21-17(18(15)22)11-2-4-12(19)5-3-11/h2-10H,1H3
AuxInfo	1/0/N:18,2,3,5,6,4,1,7,9,8,12,16,15,10,11,13,17,14,22,21,19,20/E:(2,3)(4,5)/rA:34nCCCCCCCCCCCCCCCCCCNNFClHHHHHHHHHHHH/rB:;;d1;d2;s3;;;d7;s1;s7d10;s2d3;s8s10;s11;s4d8;s5d6;s12d14;;d13s17;s9s14s18;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;/rC:.8679,1.5134,0;5.8551,-.3695,0;4.9881,-1.8723,0;0,1.0056,0;6.7258,-.8718,0;5.8588,-2.3746,0;2.814,2.4976,0;.8679,-.4978,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.9906,-.8723,0;1.7371,0,0;3.4726,1.0054,0;;6.732,-1.8769,0;3.4748,.0022,0;5.2015,1.4663,0;2.6038,-.4989,0;4.224,1.6775,0;-.8653,-.5012,0;7.5982,-2.3766,0;.8679,2.0134,0;5.8542,.1305,0;4.5548,-2.1218,0;-.4337,1.2543,0;7.1579,-.6204,0;5.8575,-2.8746,0;2.4806,2.8702,0;.8677,-.9978,0;4.0684,3.0321,0;5.307,1.9551,0;5.6902,1.3608,0;5.0959,.9776,0;
Duplicates	CHEMBL5191731
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191731.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191731.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191731.sdf