CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181438 (96987)

Formula C₇H₆NO₃

MW 152.13

InChIKey XRIHTJYXIHOBDQ-ZMAUPKRQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.28

logP 0.3815

PSA 70.16

MR 38.988

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.74263

PM7_Total_Energy_ev -2014.77163

PM7_Electronic_Energy_ev -9233.55299

PM7_Dipole_Debye 15.23222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.722

PM7_LUMO_Energy_ev 3.227

PM7_COSMO_Area_square_ang 174.98

PM7_COSMO_Volue_cubic_ang 171.66

PM7_Electron_Affinity_ev -3.227

PM7_Ionization_Energy_ev 4.722

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -0.7475

PM7_Electronigativity_ev 0.7475

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 0.0702926468738206

OPENEYE_Name 6-methyl-2-oxo-1~{H}-pyridine-3-carboxylate

SMILES c1cc([nH]c(=O)c1C(=O)[O-])C

Canonical_SMILES Cc1ccc(c(=O)[nH]1)C(=O)O

InChI 1/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)/p-1/fC7H6NO3/h8H/q-1

InChI_3D 1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)

AuxInfo 1/1/N:7,2,1,4,3,5,6,8,10,9,11/E:(10,11)/F:m/E:m/rA:17nCCCCCCCNO-OOHHHHHH/rB:s1;d1;d2;s3;s3;s4;s4s5;s6;d5;d6;s1;s2;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;0,2.5104,0;

Duplicates ChEBI181438

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181438.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181438.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181438.sdf

Formula	C₇H₆NO₃
MW	152.13
InChIKey	XRIHTJYXIHOBDQ-ZMAUPKRQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.28
logP	0.3815
PSA	70.16
MR	38.988
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.74263
PM7_Total_Energy_ev	-2014.77163
PM7_Electronic_Energy_ev	-9233.55299
PM7_Dipole_Debye	15.23222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.722
PM7_LUMO_Energy_ev	3.227
PM7_COSMO_Area_square_ang	174.98
PM7_COSMO_Volue_cubic_ang	171.66
PM7_Electron_Affinity_ev	-3.227
PM7_Ionization_Energy_ev	4.722
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-0.7475
PM7_Electronigativity_ev	0.7475
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	0.0702926468738206
OPENEYE_Name	6-methyl-2-oxo-1~{H}-pyridine-3-carboxylate
SMILES	c1cc([nH]c(=O)c1C(=O)[O-])C
Canonical_SMILES	Cc1ccc(c(=O)[nH]1)C(=O)O
InChI	1/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)/p-1/fC7H6NO3/h8H/q-1
InChI_3D	1S/C7H7NO3/c1-4-2-3-5(7(10)11)6(9)8-4/h2-3H,1H3,(H,8,9)(H,10,11)
AuxInfo	1/1/N:7,2,1,4,3,5,6,8,10,9,11/E:(10,11)/F:m/E:m/rA:17nCCCCCCCNO-OOHHHHHH/rB:s1;d1;d2;s3;s3;s4;s4s5;s6;d5;d6;s1;s2;s7;s7;s7;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;-1.735,2.0001,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;0,2.5104,0;
Duplicates	ChEBI181438
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181438.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181438.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181438.sdf