CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09257 (8913)

Formula C₅H₄ClNO₂

MW 145.55

InChIKey ZPLQIPFOCGIIHV-ZKXRSSAFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 0.7339

PSA 53.09

MR 34.0957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.99444

PM7_Total_Energy_ev -1711.76616

PM7_Electronic_Energy_ev -7015.0089

PM7_Dipole_Debye 1.85921

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 153.45

PM7_COSMO_Volue_cubic_ang 147.44

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 3.1459225323856472

OPENEYE_Name 5-chloro-4-hydroxy-1~{H}-pyridin-2-one

SMILES c1c(c(c[nH]c1=O)Cl)O

Canonical_SMILES Clc1c[nH]c(=O)cc1O

InChI 1/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)/f/h7-8H

InChI_3D 1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)

AuxInfo 1/1/N:1,2,4,3,5,9,6,8,7/F:m/rA:13nCCCCCNOOClHHHH/rB:;d1;d2s3;s1;s2s5;d5;s3;s4;s1;s2;s6;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;1.3012,1.7514,0;0,2.5104,0;.433,-1.25,0;

Duplicates DB09257

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09257.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09257.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09257.sdf

Formula	C₅H₄ClNO₂
MW	145.55
InChIKey	ZPLQIPFOCGIIHV-ZKXRSSAFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	0.7339
PSA	53.09
MR	34.0957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.99444
PM7_Total_Energy_ev	-1711.76616
PM7_Electronic_Energy_ev	-7015.0089
PM7_Dipole_Debye	1.85921
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	153.45
PM7_COSMO_Volue_cubic_ang	147.44
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	3.1459225323856472
OPENEYE_Name	5-chloro-4-hydroxy-1~{H}-pyridin-2-one
SMILES	c1c(c(c[nH]c1=O)Cl)O
Canonical_SMILES	Clc1c[nH]c(=O)cc1O
InChI	1/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)/f/h7-8H
InChI_3D	1S/C5H4ClNO2/c6-3-2-7-5(9)1-4(3)8/h1-2H,(H2,7,8,9)
AuxInfo	1/1/N:1,2,4,3,5,9,6,8,7/F:m/rA:13nCCCCCNOOClHHHH/rB:;d1;d2s3;s1;s2s5;d5;s3;s4;s1;s2;s6;s8;/rC:-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;1.3012,1.7514,0;0,2.5104,0;.433,-1.25,0;
Duplicates	DB09257
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09257.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09257.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09257.sdf