CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194694 (107871)

Formula C₈H₇ClN₂O

MW 182.61

InChIKey CEIUMKPKEXHJEN-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.51678

PSA 56.65

MR 46.7197

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.11792

PM7_Total_Energy_ev -2011.6704

PM7_Electronic_Energy_ev -10180.53213

PM7_Dipole_Debye 7.28445

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.686

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 197.74

PM7_COSMO_Volue_cubic_ang 203.44

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 9.686

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -5.4775

PM7_Electronigativity_ev 5.4775

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 3.5645724426755376

OPENEYE_Name 5-chloro-4,6-dimethyl-2-oxo-1~{H}-pyridine-3-carbonitrile

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

Canonical_SMILES N#Cc1c(=O)[nH]c(c(c1C)Cl)C

InChI 1/C8H7ClN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H7ClN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)

AuxInfo 1/1/N:7,8,1,3,5,2,4,6,12,9,10,11/F:m/rA:19nCCCCCCCCNNOClHHHHHHH/rB:s1;d2;s3;d4;s2;s3;s5;t1;s5s6;d6;s4;s7;s7;s7;s8;s8;s8;s10;/rC:-1.7328,-.0038,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;2.3856,2.3732,0;-2.5981,-.505,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;0,2.5104,0;

Duplicates ChEBI194694

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194694.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194694.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194694.sdf

Formula	C₈H₇ClN₂O
MW	182.61
InChIKey	CEIUMKPKEXHJEN-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.51678
PSA	56.65
MR	46.7197
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.11792
PM7_Total_Energy_ev	-2011.6704
PM7_Electronic_Energy_ev	-10180.53213
PM7_Dipole_Debye	7.28445
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.686
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	197.74
PM7_COSMO_Volue_cubic_ang	203.44
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	9.686
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-5.4775
PM7_Electronigativity_ev	5.4775
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	3.5645724426755376
OPENEYE_Name	5-chloro-4,6-dimethyl-2-oxo-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1c(c(c([nH]c1=O)C)Cl)C
Canonical_SMILES	N#Cc1c(=O)[nH]c(c(c1C)Cl)C
InChI	1/C8H7ClN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H7ClN2O/c1-4-6(3-10)8(12)11-5(2)7(4)9/h1-2H3,(H,11,12)
AuxInfo	1/1/N:7,8,1,3,5,2,4,6,12,9,10,11/F:m/rA:19nCCCCCCCCNNOClHHHHHHH/rB:s1;d2;s3;d4;s2;s3;s5;t1;s5s6;d6;s4;s7;s7;s7;s8;s8;s8;s10;/rC:-1.7328,-.0038,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;0,-1,0;2.3856,2.3732,0;-2.5981,-.505,0;0,2.0104,0;-1.735,2.0001,0;1.7328,-.0038,0;.5,-1,0;0,-1.5,0;-.5,-1,0;2.1369,2.807,0;2.6343,1.9395,0;2.8194,2.6219,0;0,2.5104,0;
Duplicates	ChEBI194694
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194694.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194694.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194694.sdf