CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17693 (6555)

Formula C₈H₉NO₄

MW 183.16

InChIKey RYHGOZKWYMCMKG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.22

logP 0.0921

PSA 68.53

MR 45.4153

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.51765

PM7_Total_Energy_ev -2471.2174

PM7_Electronic_Energy_ev -13024.7101

PM7_Dipole_Debye 5.95857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.876

PM7_COSMO_Area_square_ang 199.69

PM7_COSMO_Volue_cubic_ang 205.54

PM7_Electron_Affinity_ev 0.876

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 3.1279332312492776

OPENEYE_Name 4-methoxy-1-methyl-2-oxo-pyridine-3-carboxylic acid

SMILES c1cn(c(=O)c(c1OC)C(=O)O)C

Canonical_SMILES COc1ccn(c(=O)c1C(=O)O)C

InChI 1/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)

AuxInfo 1/1/N:7,8,1,2,4,3,5,6,9,10,11,12,13/E:(11,12)/F:7,8,1,2,4,3,5,6,9,10,12,11,13/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s3;s3;;;s2s5s7;d5;d6;s6;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;2.3818,-.3797,0;0,3.0104,0;.866,-1.5,0;0,2.0104,0;1.735,2.0001,0;2.3803,-1.3797,0;3.2485,.119,0;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;3.6812,-.1316,0;

Duplicates ChEBI17693

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17693.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17693.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17693.sdf

Formula	C₈H₉NO₄
MW	183.16
InChIKey	RYHGOZKWYMCMKG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.22
logP	0.0921
PSA	68.53
MR	45.4153
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.51765
PM7_Total_Energy_ev	-2471.2174
PM7_Electronic_Energy_ev	-13024.7101
PM7_Dipole_Debye	5.95857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.876
PM7_COSMO_Area_square_ang	199.69
PM7_COSMO_Volue_cubic_ang	205.54
PM7_Electron_Affinity_ev	0.876
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	3.1279332312492776
OPENEYE_Name	4-methoxy-1-methyl-2-oxo-pyridine-3-carboxylic acid
SMILES	c1cn(c(=O)c(c1OC)C(=O)O)C
Canonical_SMILES	COc1ccn(c(=O)c1C(=O)O)C
InChI	1/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)
AuxInfo	1/1/N:7,8,1,2,4,3,5,6,9,10,11,12,13/E:(11,12)/F:7,8,1,2,4,3,5,6,9,10,12,11,13/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:d1;;s1d3;s3;s3;;;s2s5s7;d5;d6;s6;s4s8;s1;s2;s7;s7;s7;s8;s8;s8;s12;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;2.3818,-.3797,0;0,3.0104,0;.866,-1.5,0;0,2.0104,0;1.735,2.0001,0;2.3803,-1.3797,0;3.2485,.119,0;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;3.6812,-.1316,0;
Duplicates	ChEBI17693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17693.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17693.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17693.sdf