CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30960 (9012)

Formula C₈H₈NO₄

MW 182.16

InChIKey VJZTVPVXKYQRJZ-XJIWPMPYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP 0.2861

PSA 90.65

MR 44.3131

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.3836

PM7_Total_Energy_ev -2460.12107

PM7_Electronic_Energy_ev -12653.87659

PM7_Dipole_Debye 11.24468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.55

PM7_LUMO_Energy_ev 2.879

PM7_COSMO_Area_square_ang 192.42

PM7_COSMO_Volue_cubic_ang 197.85

PM7_Electron_Affinity_ev -2.879

PM7_Ionization_Energy_ev 5.55

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -1.3355

PM7_Electronigativity_ev 1.3355

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 0.21159808399572902

OPENEYE_Name 5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridine-3-carboxylate

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

Canonical_SMILES OCc1c(cnc(c1O)C)C(=O)O

InChI 1/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1/fC8H8NO4/q-1

InChI_3D 1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)

AuxInfo 1/1/N:7,1,8,5,2,3,4,6,9,13,12,10,11/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCNO-OOOHHHHHHHH/rB:d1;s2;d3;s4;s2;s5;s3;s1d5;s6;d6;s4;s8;s1;s7;s7;s7;s8;s8;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,-2,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;.433,-2.25,0;

Duplicates ChEBI30960

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30960.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30960.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30960.sdf

Formula	C₈H₈NO₄
MW	182.16
InChIKey	VJZTVPVXKYQRJZ-XJIWPMPYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	0.2861
PSA	90.65
MR	44.3131
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.3836
PM7_Total_Energy_ev	-2460.12107
PM7_Electronic_Energy_ev	-12653.87659
PM7_Dipole_Debye	11.24468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.55
PM7_LUMO_Energy_ev	2.879
PM7_COSMO_Area_square_ang	192.42
PM7_COSMO_Volue_cubic_ang	197.85
PM7_Electron_Affinity_ev	-2.879
PM7_Ionization_Energy_ev	5.55
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-1.3355
PM7_Electronigativity_ev	1.3355
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	0.21159808399572902
OPENEYE_Name	5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridine-3-carboxylate
SMILES	c1c(c(c(c(n1)C)O)CO)C(=O)[O-]
Canonical_SMILES	OCc1c(cnc(c1O)C)C(=O)O
InChI	1/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)/p-1/fC8H8NO4/q-1
InChI_3D	1S/C8H9NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2,10-11H,3H2,1H3,(H,12,13)
AuxInfo	1/1/N:7,1,8,5,2,3,4,6,9,13,12,10,11/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCNO-OOOHHHHHHHH/rB:d1;s2;d3;s4;s2;s5;s3;s1d5;s6;d6;s4;s8;s1;s7;s7;s7;s8;s8;s12;s13;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-1.7328,-.0038,0;1.735,2.0001,0;0,-1,0;0,2.0104,0;-1.7313,-1.0038,0;-2.5995,.495,0;1.7328,-.0038,0;0,-2,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;2.1662,.2456,0;.433,-2.25,0;
Duplicates	ChEBI30960
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30960.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30960.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30960.sdf