CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189264 (103512)

Formula C₆H₄N₂O

MW 120.11

InChIKey DYUMBFTYRJMAFK-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 13

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 0.05

logP 0.24658

PSA 56.65

MR 31.7777

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.86745

PM7_Total_Energy_ev -1457.85251

PM7_Electronic_Energy_ev -6075.43203

PM7_Dipole_Debye 7.70912

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.838

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 149.27

PM7_COSMO_Volue_cubic_ang 141.45

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 9.838

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -5.5625

PM7_Electronigativity_ev 5.5625

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 3.618454712899076

OPENEYE_Name 2-oxo-1~{H}-pyridine-3-carbonitrile

SMILES C(#N)c1ccc[nH]c1=O

Canonical_SMILES O=c1c(ccc[nH]1)C#N

InChI 1/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)/f/h8H

InChI_3D 1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9/F:m/rA:13nCCCCCCNNOHHHH/rB:;s2;d2;s1d3;s5;t1;s4s6;d6;s2;s3;s4;s8;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;0,2.5104,0;

Duplicates ChEBI189264

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189264.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189264.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189264.sdf

Formula	C₆H₄N₂O
MW	120.11
InChIKey	DYUMBFTYRJMAFK-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	13
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	0.05
logP	0.24658
PSA	56.65
MR	31.7777
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.86745
PM7_Total_Energy_ev	-1457.85251
PM7_Electronic_Energy_ev	-6075.43203
PM7_Dipole_Debye	7.70912
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.838
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	149.27
PM7_COSMO_Volue_cubic_ang	141.45
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	9.838
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-5.5625
PM7_Electronigativity_ev	5.5625
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	3.618454712899076
OPENEYE_Name	2-oxo-1~{H}-pyridine-3-carbonitrile
SMILES	C(#N)c1ccc[nH]c1=O
Canonical_SMILES	O=c1c(ccc[nH]1)C#N
InChI	1/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)/f/h8H
InChI_3D	1S/C6H4N2O/c7-4-5-2-1-3-8-6(5)9/h1-3H,(H,8,9)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9/F:m/rA:13nCCCCCCNNOHHHH/rB:;s2;d2;s1d3;s5;t1;s4s6;d6;s2;s3;s4;s8;/rC:1.7328,-.0038,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;0,2.5104,0;
Duplicates	ChEBI189264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189264.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189264.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189264.sdf