CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18043 (6786)

Formula C₈H₈N₂O₂

MW 164.16

InChIKey PETSAYFQSGAEQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP 0.26558

PSA 55.02

MR 43.171

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.73895

PM7_Total_Energy_ev -2052.44163

PM7_Electronic_Energy_ev -10452.99072

PM7_Dipole_Debye 8.60224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 193.44

PM7_COSMO_Volue_cubic_ang 196.32

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -5.3775

PM7_Electronigativity_ev 5.3775

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 3.403260709662234

OPENEYE_Name 4-methoxy-1-methyl-2-oxo-pyridine-3-carbonitrile

SMILES C(#N)c1c(ccn(c1=O)C)OC

Canonical_SMILES N#Cc1c(OC)ccn(c1=O)C

InChI 1/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3

InChI_3D 1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3

AuxInfo 1/0/N:7,8,2,3,1,4,5,6,9,10,11,12/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:;d2;s1;s2d4;s4;;;t1;s3s6s7;d6;s5s8;s2;s3;s7;s7;s7;s8;s8;s8;/rC:1.7328,-.0038,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,3.0104,0;.866,-1.5,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;

Duplicates ChEBI18043

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18043.sdf

Formula	C₈H₈N₂O₂
MW	164.16
InChIKey	PETSAYFQSGAEQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	0.26558
PSA	55.02
MR	43.171
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.73895
PM7_Total_Energy_ev	-2052.44163
PM7_Electronic_Energy_ev	-10452.99072
PM7_Dipole_Debye	8.60224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	193.44
PM7_COSMO_Volue_cubic_ang	196.32
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-5.3775
PM7_Electronigativity_ev	5.3775
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	3.403260709662234
OPENEYE_Name	4-methoxy-1-methyl-2-oxo-pyridine-3-carbonitrile
SMILES	C(#N)c1c(ccn(c1=O)C)OC
Canonical_SMILES	N#Cc1c(OC)ccn(c1=O)C
InChI	1/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
InChI_3D	1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3
AuxInfo	1/0/N:7,8,2,3,1,4,5,6,9,10,11,12/rA:20nCCCCCCCCNNOOHHHHHHHH/rB:;d2;s1;s2d4;s4;;;t1;s3s6s7;d6;s5s8;s2;s3;s7;s7;s7;s8;s8;s8;/rC:1.7328,-.0038,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,3.0104,0;.866,-1.5,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;
Duplicates	ChEBI18043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18043.sdf