CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194653 (107827)

Formula C₅H₄ClNO

MW 129.55

InChIKey TUIDQYRZDZRHPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.5

logP 1.4406

PSA 33.12

MR 31.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.43141

PM7_Total_Energy_ev -1416.0729

PM7_Electronic_Energy_ev -5569.00798

PM7_Dipole_Debye 2.74952

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.967

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 144.7

PM7_COSMO_Volue_cubic_ang 137.06

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 9.967

PM7_Energy_Gap_ev 9.054

PM7_Global_Hardness_ev 4.527

PM7_Global_Softness_ev 0.2208968411751712

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -1.13175

PM7_Electrophilicity_ev 3.2685663795007733

OPENEYE_Name 5-chloropyridin-3-ol

SMILES c1c(cncc1Cl)O

Canonical_SMILES Oc1cncc(c1)Cl

InChI 1/C5H4ClNO/c6-4-1-5(8)3-7-2-4/h1-3,8H

InChI_3D 1S/C5H4ClNO/c6-4-1-5(8)3-7-2-4/h1-3,8H

AuxInfo 1/0/N:1,3,2,5,4,8,6,7/rA:12nCCCCCNOClHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s1;s2;s3;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-.5038,0;

Duplicates ChEBI194653

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194653.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194653.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194653.sdf

Formula	C₅H₄ClNO
MW	129.55
InChIKey	TUIDQYRZDZRHPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.5
logP	1.4406
PSA	33.12
MR	31.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.43141
PM7_Total_Energy_ev	-1416.0729
PM7_Electronic_Energy_ev	-5569.00798
PM7_Dipole_Debye	2.74952
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.967
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	144.7
PM7_COSMO_Volue_cubic_ang	137.06
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	9.967
PM7_Energy_Gap_ev	9.054
PM7_Global_Hardness_ev	4.527
PM7_Global_Softness_ev	0.2208968411751712
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-1.13175
PM7_Electrophilicity_ev	3.2685663795007733
OPENEYE_Name	5-chloropyridin-3-ol
SMILES	c1c(cncc1Cl)O
Canonical_SMILES	Oc1cncc(c1)Cl
InChI	1/C5H4ClNO/c6-4-1-5(8)3-7-2-4/h1-3,8H
InChI_3D	1S/C5H4ClNO/c6-4-1-5(8)3-7-2-4/h1-3,8H
AuxInfo	1/0/N:1,3,2,5,4,8,6,7/rA:12nCCCCCNOClHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s1;s2;s3;s7;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-.5038,0;
Duplicates	ChEBI194653
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194653.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194653.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194653.sdf