CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189007 (2531035)

Formula C₁₇H₁₀Cl₂N₂

MW 313.19

InChIKey ACBLNBVBBVQLQO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.6899

PSA 28.68

MR 89.0557

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.07808

PM7_Total_Energy_ev -3128.18968

PM7_Electronic_Energy_ev -21472.34117

PM7_Dipole_Debye 2.2932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 304.29

PM7_COSMO_Volue_cubic_ang 334.91

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -5.0745

PM7_Electronigativity_ev 5.0745

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.3815561720288905

OPENEYE_Name 1-chloro-4-(4-chlorophenyl)-3~{H}-pyrrolo[2,3-c]quinoline

SMILES c1ccc2c(c1)c3c(c(n2)c4ccc(cc4)Cl)[nH]cc3Cl

Canonical_SMILES Clc1ccc(cc1)c1nc2ccccc2c2c1[nH]cc2Cl

InChI 1/C17H10Cl2N2/c18-11-7-5-10(6-8-11)16-17-15(13(19)9-20-17)12-3-1-2-4-14(12)21-16/h1-9,20H

InChI_3D 1S/C17H10Cl2N2/c18-11-7-5-10(6-8-11)16-17-15(13(19)9-20-17)12-3-1-2-4-14(12)21-16/h1-9,20H

AuxInfo 1/0/N:1,2,3,6,4,5,7,8,9,12,15,10,16,13,11,17,14,20,21,19,18/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s10;s4d5;d6s10;d11;s7d8;d9s11;s12s14;s13d17;s9s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:0,1.0056,0;;.8679,1.5134,0;5.2054,.0053,0;4.3384,-1.4975,0;.8679,-.4978,0;6.0761,-.497,0;5.2091,-1.9999,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;1.7371,0,0;3.4726,1.0054,0;6.0824,-1.5021,0;2.814,2.4976,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;6.9486,-2.0018,0;2.1472,3.2429,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;5.2045,.5053,0;3.9051,-1.7471,0;.8677,-.9978,0;6.5083,-.2456,0;5.2078,-2.4998,0;4.0684,3.0321,0;4.7127,1.5719,0;

Duplicates CHEMBL5189007

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189007.sdf

Formula	C₁₇H₁₀Cl₂N₂
MW	313.19
InChIKey	ACBLNBVBBVQLQO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.6899
PSA	28.68
MR	89.0557
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.07808
PM7_Total_Energy_ev	-3128.18968
PM7_Electronic_Energy_ev	-21472.34117
PM7_Dipole_Debye	2.2932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	304.29
PM7_COSMO_Volue_cubic_ang	334.91
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-5.0745
PM7_Electronigativity_ev	5.0745
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.3815561720288905
OPENEYE_Name	1-chloro-4-(4-chlorophenyl)-3~{H}-pyrrolo[2,3-c]quinoline
SMILES	c1ccc2c(c1)c3c(c(n2)c4ccc(cc4)Cl)[nH]cc3Cl
Canonical_SMILES	Clc1ccc(cc1)c1nc2ccccc2c2c1[nH]cc2Cl
InChI	1/C17H10Cl2N2/c18-11-7-5-10(6-8-11)16-17-15(13(19)9-20-17)12-3-1-2-4-14(12)21-16/h1-9,20H
InChI_3D	1S/C17H10Cl2N2/c18-11-7-5-10(6-8-11)16-17-15(13(19)9-20-17)12-3-1-2-4-14(12)21-16/h1-9,20H
AuxInfo	1/0/N:1,2,3,6,4,5,7,8,9,12,15,10,16,13,11,17,14,20,21,19,18/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCCCCNNClClHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s10;s4d5;d6s10;d11;s7d8;d9s11;s12s14;s13d17;s9s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;/rC:0,1.0056,0;;.8679,1.5134,0;5.2054,.0053,0;4.3384,-1.4975,0;.8679,-.4978,0;6.0761,-.497,0;5.2091,-1.9999,0;3.817,2.5999,0;1.7358,1.0056,0;2.6012,1.5124,0;4.341,-.4975,0;1.7371,0,0;3.4726,1.0054,0;6.0824,-1.5021,0;2.814,2.4976,0;3.4748,.0022,0;2.6038,-.4989,0;4.224,1.6775,0;6.9486,-2.0018,0;2.1472,3.2429,0;-.4337,1.2543,0;-.4327,-.2506,0;.8679,2.0134,0;5.2045,.5053,0;3.9051,-1.7471,0;.8677,-.9978,0;6.5083,-.2456,0;5.2078,-2.4998,0;4.0684,3.0321,0;4.7127,1.5719,0;
Duplicates	CHEMBL5189007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189007.sdf