CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39174 (12665)

Formula C₅H₄ClN

MW 113.55

InChIKey OKDGRDCXVWSXDC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 11

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 1.77

logP 1.735

PSA 12.89

MR 29.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.92038

PM7_Total_Energy_ev -1120.78042

PM7_Electronic_Energy_ev -4295.52997

PM7_Dipole_Debye 3.73047

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.248

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 134.71

PM7_COSMO_Volue_cubic_ang 125.35

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 10.248

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -5.4585

PM7_Electronigativity_ev 5.4585

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 3.110473144378328

OPENEYE_Name 2-chloropyridine

SMILES c1ccnc(c1)Cl

Canonical_SMILES Clc1ccccn1

InChI 1/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H

InChI_3D 1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,7,6/rA:11nCCCCCNClHHHH/rB:d1;s1;s2;d3;d4s5;s5;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;

Duplicates ChEBI39174

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39174.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39174.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39174.sdf

Formula	C₅H₄ClN
MW	113.55
InChIKey	OKDGRDCXVWSXDC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	11
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	1.77
logP	1.735
PSA	12.89
MR	29.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.92038
PM7_Total_Energy_ev	-1120.78042
PM7_Electronic_Energy_ev	-4295.52997
PM7_Dipole_Debye	3.73047
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.248
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	134.71
PM7_COSMO_Volue_cubic_ang	125.35
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	10.248
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-5.4585
PM7_Electronigativity_ev	5.4585
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	3.110473144378328
OPENEYE_Name	2-chloropyridine
SMILES	c1ccnc(c1)Cl
Canonical_SMILES	Clc1ccccn1
InChI	1/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H
InChI_3D	1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,7,6/rA:11nCCCCCNClHHHH/rB:d1;s1;s2;d3;d4s5;s5;s1;s2;s3;s4;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;
Duplicates	ChEBI39174
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39174.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39174.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39174.sdf