CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194636 (107810)

Formula C₇H₄ClNO₂

MW 169.57

InChIKey SJAPSPJRTQCDNO-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.7745

PSA 46

MR 41.8447

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.50883

PM7_Total_Energy_ev -1955.44713

PM7_Electronic_Energy_ev -8945.83061

PM7_Dipole_Debye 2.14652

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -1.123

PM7_COSMO_Area_square_ang 172.69

PM7_COSMO_Volue_cubic_ang 170.39

PM7_Electron_Affinity_ev 1.123

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 8.672

PM7_Global_Hardness_ev 4.336

PM7_Global_Softness_ev 0.23062730627306274

PM7_Chemical_Potential_ev -5.459

PM7_Electronigativity_ev 5.459

PM7_Back_Donation_Energy_ev -1.084

PM7_Electrophilicity_ev 3.4364253920664205

OPENEYE_Name 6-chloro-1,2-benzoxazol-3-one

SMILES c1cc(cc2c1c(=O)[nH]o2)Cl

Canonical_SMILES Clc1ccc2c(c1)o[nH]c2=O

InChI 1/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)/f/h9H

InChI_3D 1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)

AuxInfo 1/1/N:2,1,3,6,4,5,7,11,8,9,10/F:m/rA:15nCCCCCCCNOOClHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;d7;s5s8;s6;s1;s2;s3;s8;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.7858,.5022,0;

Duplicates ChEBI194636

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194636.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194636.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194636.sdf

Formula	C₇H₄ClNO₂
MW	169.57
InChIKey	SJAPSPJRTQCDNO-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.7745
PSA	46
MR	41.8447
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.50883
PM7_Total_Energy_ev	-1955.44713
PM7_Electronic_Energy_ev	-8945.83061
PM7_Dipole_Debye	2.14652
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-1.123
PM7_COSMO_Area_square_ang	172.69
PM7_COSMO_Volue_cubic_ang	170.39
PM7_Electron_Affinity_ev	1.123
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	8.672
PM7_Global_Hardness_ev	4.336
PM7_Global_Softness_ev	0.23062730627306274
PM7_Chemical_Potential_ev	-5.459
PM7_Electronigativity_ev	5.459
PM7_Back_Donation_Energy_ev	-1.084
PM7_Electrophilicity_ev	3.4364253920664205
OPENEYE_Name	6-chloro-1,2-benzoxazol-3-one
SMILES	c1cc(cc2c1c(=O)[nH]o2)Cl
Canonical_SMILES	Clc1ccc2c(c1)o[nH]c2=O
InChI	1/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)/f/h9H
InChI_3D	1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-9-7(5)10/h1-3H,(H,9,10)
AuxInfo	1/1/N:2,1,3,6,4,5,7,11,8,9,10/F:m/rA:15nCCCCCCCNOOClHHHH/rB:d1;;s1;s3d4;s2d3;s4;s7;d7;s5s8;s6;s1;s2;s3;s8;/rC:.868,-.4979,0;;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;3.0028,-1.2637,0;2.6938,1.3168,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;3.7858,.5022,0;
Duplicates	ChEBI194636
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194636.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194636.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194636.sdf