CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11807 (4818)

Formula C₈H₅NO₅

MW 195.13

InChIKey LVJJEIJOKPHQOU-KSVLHJDONA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.95

logP 0.492

PSA 107.72

MR 45.1446

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.57535

PM7_Total_Energy_ev -2713.83336

PM7_Electronic_Energy_ev -13633.84914

PM7_Dipole_Debye 12.37612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.823

PM7_LUMO_Energy_ev 6.386

PM7_COSMO_Area_square_ang 196.83

PM7_COSMO_Volue_cubic_ang 202.2

PM7_Electron_Affinity_ev -6.386

PM7_Ionization_Energy_ev 1.823

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev 2.2815

PM7_Electronigativity_ev -2.2815

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 0.6340896881471556

OPENEYE_Name 5-hydroxy-6-methyl-pyridine-3,4-dicarboxylate

SMILES c1c(c(c(c(n1)C)O)C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)c1c(cnc(c1O)C)C(=O)O

InChI 1/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2/fC8H5NO5/q-2

InChI_3D 1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)

AuxInfo 1/1/N:8,1,5,2,3,4,6,7,9,14,10,12,11,13/E:(11,12)(13,14)/F:m/E:m/rA:19nCCCCCCCCNO-O-OOOHHHHH/rB:d1;s2;d3;s4;s2;s3;s5;s1d5;s6;s7;d6;d7;s4;s1;s8;s8;s8;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.7313,-1.0038,0;.866,-1.5,0;-2.5995,.495,0;-.866,-1.5,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;2.1662,.2456,0;

Duplicates ChEBI11807;ChEBI77620_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11807.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11807.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11807.sdf

Formula	C₈H₅NO₅
MW	195.13
InChIKey	LVJJEIJOKPHQOU-KSVLHJDONA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.95
logP	0.492
PSA	107.72
MR	45.1446
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.57535
PM7_Total_Energy_ev	-2713.83336
PM7_Electronic_Energy_ev	-13633.84914
PM7_Dipole_Debye	12.37612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.823
PM7_LUMO_Energy_ev	6.386
PM7_COSMO_Area_square_ang	196.83
PM7_COSMO_Volue_cubic_ang	202.2
PM7_Electron_Affinity_ev	-6.386
PM7_Ionization_Energy_ev	1.823
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	2.2815
PM7_Electronigativity_ev	-2.2815
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	0.6340896881471556
OPENEYE_Name	5-hydroxy-6-methyl-pyridine-3,4-dicarboxylate
SMILES	c1c(c(c(c(n1)C)O)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)c1c(cnc(c1O)C)C(=O)O
InChI	1/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)/p-2/fC8H5NO5/q-2
InChI_3D	1S/C8H7NO5/c1-3-6(10)5(8(13)14)4(2-9-3)7(11)12/h2,10H,1H3,(H,11,12)(H,13,14)
AuxInfo	1/1/N:8,1,5,2,3,4,6,7,9,14,10,12,11,13/E:(11,12)(13,14)/F:m/E:m/rA:19nCCCCCCCCNO-O-OOOHHHHH/rB:d1;s2;d3;s4;s2;s3;s5;s1d5;s6;s7;d6;d7;s4;s1;s8;s8;s8;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;0,-1,0;1.735,2.0001,0;0,2.0104,0;-1.7313,-1.0038,0;.866,-1.5,0;-2.5995,.495,0;-.866,-1.5,0;1.7328,-.0038,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;2.1662,.2456,0;
Duplicates	ChEBI11807;ChEBI77620_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11807.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11807.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11807.sdf