CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194642 (107816)

Formula C₇H₄ClNO

MW 153.57

InChIKey OPFFYLJLHPZSEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.4812

PSA 26.03

MR 39.019

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.86527

PM7_Total_Energy_ev -1660.88515

PM7_Electronic_Energy_ev -7491.52122

PM7_Dipole_Debye 3.50633

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 162.12

PM7_COSMO_Volue_cubic_ang 159.3

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -5.312

PM7_Electronigativity_ev 5.312

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 3.3189066102093623

OPENEYE_Name 4-chlorofuro[3,2-c]pyridine

SMILES c1cnc(c2c1occ2)Cl

Canonical_SMILES Clc1nccc2c1cco2

InChI 1/C7H4ClNO/c8-7-5-2-4-10-6(5)1-3-9-7/h1-4H

InChI_3D 1S/C7H4ClNO/c8-7-5-2-4-10-6(5)1-3-9-7/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,8,9/rA:14nCCCCCCCNOClHHHH/rB:;d1;d2;s2;s1d5;s5;s3d7;s4s6;s7;s1;s2;s3;s4;/rC:.868,1.5138,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.0138,0;2.8483,-.788,0;-.4337,1.2545,0;3.7858,.5023,0;

Duplicates ChEBI194642

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194642.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194642.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194642.sdf

Formula	C₇H₄ClNO
MW	153.57
InChIKey	OPFFYLJLHPZSEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.4812
PSA	26.03
MR	39.019
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.86527
PM7_Total_Energy_ev	-1660.88515
PM7_Electronic_Energy_ev	-7491.52122
PM7_Dipole_Debye	3.50633
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	162.12
PM7_COSMO_Volue_cubic_ang	159.3
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-5.312
PM7_Electronigativity_ev	5.312
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	3.3189066102093623
OPENEYE_Name	4-chlorofuro[3,2-c]pyridine
SMILES	c1cnc(c2c1occ2)Cl
Canonical_SMILES	Clc1nccc2c1cco2
InChI	1/C7H4ClNO/c8-7-5-2-4-10-6(5)1-3-9-7/h1-4H
InChI_3D	1S/C7H4ClNO/c8-7-5-2-4-10-6(5)1-3-9-7/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,8,9/rA:14nCCCCCCCNOClHHHH/rB:;d1;d2;s2;s1d5;s5;s3d7;s4s6;s7;s1;s2;s3;s4;/rC:.868,1.5138,0;2.6938,-.3125,0;0,1.0058,0;3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.0138,0;2.8483,-.788,0;-.4337,1.2545,0;3.7858,.5023,0;
Duplicates	ChEBI194642
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194642.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194642.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194642.sdf