CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196597 (2539405)

Formula C₂₃H₁₅ClFN₃

MW 387.84

InChIKey BVNGZKQLPTVURN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.57

logP 6.3416

PSA 30.71

MR 111.741

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.83702

PM7_Total_Energy_ev -4317.26255

PM7_Electronic_Energy_ev -34123.94342

PM7_Dipole_Debye 3.75581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.993

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 370.66

PM7_COSMO_Volue_cubic_ang 434.06

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 8.993

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 3.3254678205128205

OPENEYE_Name 8-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinoline

SMILES c1cc2c(cc1c3ccc(cc3)Cl)c4c(cn2)nc(n4c5ccc(cc5)F)C

Canonical_SMILES Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc(cc1)Cl

InChI 1/C23H15ClFN3/c1-14-27-22-13-26-21-11-4-16(15-2-5-17(24)6-3-15)12-20(21)23(22)28(14)19-9-7-18(25)8-10-19/h2-13H,1H3

InChI_3D 1S/C23H15ClFN3/c1-14-27-22-13-26-21-11-4-16(15-2-5-17(24)6-3-15)12-20(21)23(22)28(14)19-9-7-18(25)8-10-19/h2-13H,1H3

AuxInfo 1/0/N:23,2,3,1,9,10,7,8,5,6,4,11,12,22,14,15,21,20,19,13,16,17,18,28,27,24,25,26/E:(2,3)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHHHH/rB:;;d1;;;d5;s6;d2;s3;;;s11;s2d3;s1d11s14;s4s13;d12;d13s17;s5d6;s7d8;s9d10;;s22;s12d16;s17d22;s18s19s22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-2.6026,1.4981,0;-1.7394,3.0032,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;-2.6114,2.5033,0;3.817,2.5999,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-.36,6.0454,0;-3.4789,3.0007,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-3.0341,1.2456,0;-1.7394,3.5032,0;.8679,2.0134,0;3.9079,-.2477,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;

Duplicates CHEMBL5196597

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196597.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196597.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196597.sdf

Formula	C₂₃H₁₅ClFN₃
MW	387.84
InChIKey	BVNGZKQLPTVURN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.57
logP	6.3416
PSA	30.71
MR	111.741
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.83702
PM7_Total_Energy_ev	-4317.26255
PM7_Electronic_Energy_ev	-34123.94342
PM7_Dipole_Debye	3.75581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.993
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	370.66
PM7_COSMO_Volue_cubic_ang	434.06
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	8.993
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	3.3254678205128205
OPENEYE_Name	8-(4-chlorophenyl)-1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinoline
SMILES	c1cc2c(cc1c3ccc(cc3)Cl)c4c(cn2)nc(n4c5ccc(cc5)F)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc(cc1)Cl
InChI	1/C23H15ClFN3/c1-14-27-22-13-26-21-11-4-16(15-2-5-17(24)6-3-15)12-20(21)23(22)28(14)19-9-7-18(25)8-10-19/h2-13H,1H3
InChI_3D	1S/C23H15ClFN3/c1-14-27-22-13-26-21-11-4-16(15-2-5-17(24)6-3-15)12-20(21)23(22)28(14)19-9-7-18(25)8-10-19/h2-13H,1H3
AuxInfo	1/0/N:23,2,3,1,9,10,7,8,5,6,4,11,12,22,14,15,21,20,19,13,16,17,18,28,27,24,25,26/E:(2,3)(5,6)(7,8)(9,10)/rA:43nCCCCCCCCCCCCCCCCCCCCCCCNNNFClHHHHHHHHHHHHHHH/rB:;;d1;;;d5;s6;d2;s3;;;s11;s2d3;s1d11s14;s4s13;d12;d13s17;s5d6;s7d8;s9d10;;s22;s12d16;s17d22;s18s19s22;s20;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s23;/rC:;-1.7306,.9981,0;-.8675,2.5031,0;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;-2.6026,1.4981,0;-1.7394,3.0032,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;-.8675,1.5031,0;0,1.0056,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;-2.6114,2.5033,0;3.817,2.5999,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;-.36,6.0454,0;-3.4789,3.0007,0;-.4327,-.2506,0;-1.7284,.4981,0;-.4348,2.7537,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;-3.0341,1.2456,0;-1.7394,3.5032,0;.8679,2.0134,0;3.9079,-.2477,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;
Duplicates	CHEMBL5196597
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196597.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196597.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196597.sdf