CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27838 (7865)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey KTLRWTOPTKGYQY-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 -0.85

logP 0.1845

PSA 65.09

MR 40.0589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.5201

PM7_Total_Energy_ev -1930.81421

PM7_Electronic_Energy_ev -9423.1724

PM7_Dipole_Debye 6.6931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 177.32

PM7_COSMO_Volue_cubic_ang 175.6

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 2.7919790071975323

OPENEYE_Name 1-methyl-4-oxo-pyridine-3-carboxamide

SMILES c1cn(cc(c1=O)C(=O)N)C

Canonical_SMILES Cn1ccc(=O)c(c1)C(=O)N

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

InChI_3D 1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/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;;d3;s1s4;s4;;s2s3s7;s6;d5;d6;s1;s2;s3;s7;s7;s7;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;1.7328,-.0038,0;0,3.0104,0;0,2.0104,0;2.5995,.495,0;0,-1,0;1.7313,-1.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.0322,.2444,0;2.6003,.995,0;

Duplicates ChEBI27838

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27838.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27838.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27838.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	KTLRWTOPTKGYQY-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	-0.85
logP	0.1845
PSA	65.09
MR	40.0589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.5201
PM7_Total_Energy_ev	-1930.81421
PM7_Electronic_Energy_ev	-9423.1724
PM7_Dipole_Debye	6.6931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	177.32
PM7_COSMO_Volue_cubic_ang	175.6
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	2.7919790071975323
OPENEYE_Name	1-methyl-4-oxo-pyridine-3-carboxamide
SMILES	c1cn(cc(c1=O)C(=O)N)C
Canonical_SMILES	Cn1ccc(=O)c(c1)C(=O)N
InChI	1/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)/f/h8H2
InChI_3D	1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/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;;d3;s1s4;s4;;s2s3s7;s6;d5;d6;s1;s2;s3;s7;s7;s7;s9;s9;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;1.7328,-.0038,0;0,3.0104,0;0,2.0104,0;2.5995,.495,0;0,-1,0;1.7313,-1.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;3.0322,.2444,0;2.6003,.995,0;
Duplicates	ChEBI27838
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27838.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27838.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27838.sdf