CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111579 (12629)

Formula C₈H₆ClN

MW 151.6

InChIKey WMYQAKANKREQLM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 2.8213

PSA 15.79

MR 43.3087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.6764

PM7_Total_Energy_ev -1516.21163

PM7_Electronic_Energy_ev -7288.95127

PM7_Dipole_Debye 1.5585

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 169.24

PM7_COSMO_Volue_cubic_ang 168.67

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 2.5741715222141295

OPENEYE_Name 7-chloro-1~{H}-indole

SMILES c1cc2cc[nH]c2c(c1)Cl

Canonical_SMILES Clc1cccc2c1[nH]cc2

InChI 1/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H

InChI_3D 1S/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,10,9/rA:16nCCCCCCCCNClHHHHHH/rB:d1;s1;;d4;s2s4;d6;d3s7;s5s7;s8;s1;s2;s3;s4;s5;s9;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;

Duplicates CHEMBL111579

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111579.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111579.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111579.sdf

Formula	C₈H₆ClN
MW	151.6
InChIKey	WMYQAKANKREQLM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	2.8213
PSA	15.79
MR	43.3087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.6764
PM7_Total_Energy_ev	-1516.21163
PM7_Electronic_Energy_ev	-7288.95127
PM7_Dipole_Debye	1.5585
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	169.24
PM7_COSMO_Volue_cubic_ang	168.67
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	2.5741715222141295
OPENEYE_Name	7-chloro-1~{H}-indole
SMILES	c1cc2cc[nH]c2c(c1)Cl
Canonical_SMILES	Clc1cccc2c1[nH]cc2
InChI	1/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
InChI_3D	1S/C8H6ClN/c9-7-3-1-2-6-4-5-10-8(6)7/h1-5,10H
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,10,9/rA:16nCCCCCCCCNClHHHHHH/rB:d1;s1;;d4;s2s4;d6;d3s7;s5s7;s8;s1;s2;s3;s4;s5;s9;/rC:;.868,-.4978,0;0,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,1.5138,0;2.6938,1.3169,0;.868,2.5138,0;-.4327,-.2506,0;.8677,-.9978,0;-.4337,1.2545,0;2.8483,-.788,0;3.7858,.5023,0;2.8483,1.7924,0;
Duplicates	CHEMBL111579
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111579.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111579.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111579.sdf