CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194759 (107941)

Formula C₅H₃Cl₂NO

MW 163.99

InChIKey ZICOPWJJZSJEDL-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.6817

PSA 32.86

MR 37.0827

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.83223

PM7_Total_Energy_ev -1669.75773

PM7_Electronic_Energy_ev -6785.58306

PM7_Dipole_Debye 3.69232

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.551

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 163.34

PM7_COSMO_Volue_cubic_ang 159.71

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.551

PM7_Energy_Gap_ev 8.418

PM7_Global_Hardness_ev 4.209

PM7_Global_Softness_ev 0.23758612497030174

PM7_Chemical_Potential_ev -5.342

PM7_Electronigativity_ev 5.342

PM7_Back_Donation_Energy_ev -1.05225

PM7_Electrophilicity_ev 3.3899933475885007

OPENEYE_Name 3,5-dichloro-1~{H}-pyridin-2-one

SMILES c1c(c(=O)[nH]cc1Cl)Cl

Canonical_SMILES Clc1cc(Cl)c[nH]c1=O

InChI 1/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)/f/h8H

InChI_3D 1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)

AuxInfo 1/1/N:1,2,4,3,5,9,8,6,7/F:m/rA:12nCCCCCNOClClHHH/rB:;d1;s1d2;s3;s2s5;d5;s3;s4;s1;s2;s6;/rC:;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;0,2.5104,0;

Duplicates ChEBI194759

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194759.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194759.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194759.sdf

Formula	C₅H₃Cl₂NO
MW	163.99
InChIKey	ZICOPWJJZSJEDL-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.6817
PSA	32.86
MR	37.0827
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.83223
PM7_Total_Energy_ev	-1669.75773
PM7_Electronic_Energy_ev	-6785.58306
PM7_Dipole_Debye	3.69232
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.551
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	163.34
PM7_COSMO_Volue_cubic_ang	159.71
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.551
PM7_Energy_Gap_ev	8.418
PM7_Global_Hardness_ev	4.209
PM7_Global_Softness_ev	0.23758612497030174
PM7_Chemical_Potential_ev	-5.342
PM7_Electronigativity_ev	5.342
PM7_Back_Donation_Energy_ev	-1.05225
PM7_Electrophilicity_ev	3.3899933475885007
OPENEYE_Name	3,5-dichloro-1~{H}-pyridin-2-one
SMILES	c1c(c(=O)[nH]cc1Cl)Cl
Canonical_SMILES	Clc1cc(Cl)c[nH]c1=O
InChI	1/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)/f/h8H
InChI_3D	1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
AuxInfo	1/1/N:1,2,4,3,5,9,8,6,7/F:m/rA:12nCCCCCNOClClHHH/rB:;d1;s1d2;s3;s2s5;d5;s3;s4;s1;s2;s6;/rC:;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-.5,0;1.3012,1.7514,0;0,2.5104,0;
Duplicates	ChEBI194759
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194759.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194759.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194759.sdf