CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27410 (7581)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey JLQSXXWTCJPCBC-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP 0.1845

PSA 65.09

MR 40.0589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.84924

PM7_Total_Energy_ev -1931.06047

PM7_Electronic_Energy_ev -9363.86531

PM7_Dipole_Debye 2.42052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.43

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 178.52

PM7_COSMO_Volue_cubic_ang 176.84

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.43

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -5.031

PM7_Electronigativity_ev 5.031

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 2.876899408956581

OPENEYE_Name 1-methyl-6-oxo-pyridine-3-carboxamide

SMILES c1cc(=O)n(cc1C(=O)N)C

Canonical_SMILES NC(=O)c1ccc(=O)n(c1)C

InChI 1/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/f/h8H2

InChI_3D 1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)

AuxInfo 1/1/N:7,1,2,3,4,5,6,9,8,10,11/F:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;;s1d3;s2;s4;;s3s5s7;s6;d5;d6;s1;s2;s3;s7;s7;s7;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;0,3.0104,0;0,2.0104,0;2.5995,.495,0;-1.735,2.0001,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6003,.995,0;3.0322,.2444,0;

Duplicates ChEBI27410;ChEBI145118

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27410.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27410.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27410.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	JLQSXXWTCJPCBC-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	0.1845
PSA	65.09
MR	40.0589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.84924
PM7_Total_Energy_ev	-1931.06047
PM7_Electronic_Energy_ev	-9363.86531
PM7_Dipole_Debye	2.42052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.43
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	178.52
PM7_COSMO_Volue_cubic_ang	176.84
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.43
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-5.031
PM7_Electronigativity_ev	5.031
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	2.876899408956581
OPENEYE_Name	1-methyl-6-oxo-pyridine-3-carboxamide
SMILES	c1cc(=O)n(cc1C(=O)N)C
Canonical_SMILES	NC(=O)c1ccc(=O)n(c1)C
InChI	1/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)/f/h8H2
InChI_3D	1S/C7H8N2O2/c1-9-4-5(7(8)11)2-3-6(9)10/h2-4H,1H3,(H2,8,11)
AuxInfo	1/1/N:7,1,2,3,4,5,6,9,8,10,11/F:m/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;;s1d3;s2;s4;;s3s5s7;s6;d5;d6;s1;s2;s3;s7;s7;s7;s9;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;0,3.0104,0;0,2.0104,0;2.5995,.495,0;-1.735,2.0001,0;1.7313,-1.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;2.6003,.995,0;3.0322,.2444,0;
Duplicates	ChEBI27410;ChEBI145118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27410.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27410.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27410.sdf