CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48985 (14140)

Formula C₉H₆ClN

MW 163.61

InChIKey RUSMDMDNFUYZTM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.8882

PSA 12.89

MR 46.753

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.18226

PM7_Total_Energy_ev -1638.83708

PM7_Electronic_Energy_ev -8184.05846

PM7_Dipole_Debye 4.27062

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -1.353

PM7_COSMO_Area_square_ang 179.63

PM7_COSMO_Volue_cubic_ang 182.42

PM7_Electron_Affinity_ev 1.353

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 3.5577369471549867

OPENEYE_Name 8-chloroquinoline

SMILES c1cc2cccnc2c(c1)Cl

Canonical_SMILES Clc1cccc2c1nccc2

InChI 1/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H

InChI_3D 1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,8,11,10/rA:17nCCCCCCCCCNClHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s1;s2;s3;s4;s5;s6;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6125,1.5125,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;

Duplicates ChEBI48985

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48985.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48985.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48985.sdf

Formula	C₉H₆ClN
MW	163.61
InChIKey	RUSMDMDNFUYZTM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.8882
PSA	12.89
MR	46.753
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.18226
PM7_Total_Energy_ev	-1638.83708
PM7_Electronic_Energy_ev	-8184.05846
PM7_Dipole_Debye	4.27062
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-1.353
PM7_COSMO_Area_square_ang	179.63
PM7_COSMO_Volue_cubic_ang	182.42
PM7_Electron_Affinity_ev	1.353
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	3.5577369471549867
OPENEYE_Name	8-chloroquinoline
SMILES	c1cc2cccnc2c(c1)Cl
Canonical_SMILES	Clc1cccc2c1nccc2
InChI	1/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
InChI_3D	1S/C9H6ClN/c10-8-5-1-3-7-4-2-6-11-9(7)8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,8,11,10/rA:17nCCCCCCCCCNClHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s1;s2;s3;s4;s5;s6;/rC:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;2.6125,1.5125,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;
Duplicates	ChEBI48985
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48985.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48985.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48985.sdf