CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17405 (6353)

Formula C₈H₉NO₄

MW 183.16

InChIKey HXACOUQIXZGNBF-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.02

logP 0.2861

PSA 90.65

MR 44.3131

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.5507

PM7_Total_Energy_ev -2471.59761

PM7_Electronic_Energy_ev -13018.03216

PM7_Dipole_Debye 4.09656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 195.72

PM7_COSMO_Volue_cubic_ang 201.47

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 8.753

PM7_Global_Hardness_ev 4.3765

PM7_Global_Softness_ev 0.22849308808408544

PM7_Chemical_Potential_ev -5.5045

PM7_Electronigativity_ev 5.5045

PM7_Back_Donation_Energy_ev -1.094125

PM7_Electrophilicity_ev 3.4616154746943906

OPENEYE_Name 3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxylic acid

SMILES c1c(c(c(c(n1)C)O)C(=O)O)CO

Canonical_SMILES OCc1cnc(c(c1C(=O)O)O)C

InChI 1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H

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

AuxInfo 1/1/N:7,1,8,5,3,2,4,6,9,13,11,10,12/E:(12,13)/F:7,1,8,5,3,2,4,6,9,13,11,12,10/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:;d1s2;d2;s4;s2;s5;s3;s1d5;d6;s4;s6;s8;s1;s7;s7;s7;s8;s8;s11;s12;s13;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;.866,-1.5,0;-2.5981,-.505,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;.866,-2,0;-2.5974,-1.005,0;

Duplicates ChEBI17405

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17405.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17405.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17405.sdf

Formula	C₈H₉NO₄
MW	183.16
InChIKey	HXACOUQIXZGNBF-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.02
logP	0.2861
PSA	90.65
MR	44.3131
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.5507
PM7_Total_Energy_ev	-2471.59761
PM7_Electronic_Energy_ev	-13018.03216
PM7_Dipole_Debye	4.09656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	195.72
PM7_COSMO_Volue_cubic_ang	201.47
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	8.753
PM7_Global_Hardness_ev	4.3765
PM7_Global_Softness_ev	0.22849308808408544
PM7_Chemical_Potential_ev	-5.5045
PM7_Electronigativity_ev	5.5045
PM7_Back_Donation_Energy_ev	-1.094125
PM7_Electrophilicity_ev	3.4616154746943906
OPENEYE_Name	3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxylic acid
SMILES	c1c(c(c(c(n1)C)O)C(=O)O)CO
Canonical_SMILES	OCc1cnc(c(c1C(=O)O)O)C
InChI	1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)
AuxInfo	1/1/N:7,1,8,5,3,2,4,6,9,13,11,10,12/E:(12,13)/F:7,1,8,5,3,2,4,6,9,13,11,12,10/rA:22nCCCCCCCCNOOOOHHHHHHHHH/rB:;d1s2;d2;s4;s2;s5;s3;s1d5;d6;s4;s6;s8;s1;s7;s7;s7;s8;s8;s11;s12;s13;/rC:-.8675,1.5027,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;-.866,-1.5,0;1.7328,-.0038,0;.866,-1.5,0;-2.5981,-.505,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.4822,-.4364,0;-1.9834,.4289,0;2.1662,.2456,0;.866,-2,0;-2.5974,-1.005,0;
Duplicates	ChEBI17405
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17405.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17405.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17405.sdf