CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194823 (108008)

Formula C₈H₈N₂O

MW 148.16

InChIKey OCYMJCILWYHKAU-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

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 0.58

logP 0.86338

PSA 56.65

MR 41.7097

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.34685

PM7_Total_Energy_ev -1758.28037

PM7_Electronic_Energy_ev -8714.89961

PM7_Dipole_Debye 8.89263

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.596

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 184.33

PM7_COSMO_Volue_cubic_ang 184.15

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 9.596

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 3.2080380171019183

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

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

Canonical_SMILES Cc1cc(C)[nH]c(=O)c1C#N

InChI 1/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)

AuxInfo 1/1/N:7,8,2,1,4,5,3,6,9,10,11/F:m/rA:19nCCCCCCCCNNOHHHHHHHH/rB:;s1;s2d3;d2;s3;s4;s5;t1;s5s6;d6;s2;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;-1.735,2.0001,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;0,2.5104,0;

Duplicates ChEBI194823

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194823.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194823.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194823.sdf

Formula	C₈H₈N₂O
MW	148.16
InChIKey	OCYMJCILWYHKAU-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
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	0.58
logP	0.86338
PSA	56.65
MR	41.7097
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.34685
PM7_Total_Energy_ev	-1758.28037
PM7_Electronic_Energy_ev	-8714.89961
PM7_Dipole_Debye	8.89263
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.596
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	184.33
PM7_COSMO_Volue_cubic_ang	184.15
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	9.596
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	3.2080380171019183
OPENEYE_Name	4,6-dimethyl-2-oxo-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1c(cc([nH]c1=O)C)C
Canonical_SMILES	Cc1cc(C)[nH]c(=O)c1C#N
InChI	1/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H8N2O/c1-5-3-6(2)10-8(11)7(5)4-9/h3H,1-2H3,(H,10,11)
AuxInfo	1/1/N:7,8,2,1,4,5,3,6,9,10,11/F:m/rA:19nCCCCCCCCNNOHHHHHHHH/rB:;s1;s2d3;d2;s3;s4;s5;t1;s5s6;d6;s2;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;-1.735,2.0001,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;0,2.5104,0;
Duplicates	ChEBI194823
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194823.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194823.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194823.sdf