CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30959 (9011)

Formula C₈H₈NO₄

MW 182.16

InChIKey HXACOUQIXZGNBF-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 -0.31

logP 0.2861

PSA 90.65

MR 44.3131

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.98415

PM7_Total_Energy_ev -2460.52999

PM7_Electronic_Energy_ev -12747.69952

PM7_Dipole_Debye 6.33043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.857

PM7_LUMO_Energy_ev 2.882

PM7_COSMO_Area_square_ang 190.44

PM7_COSMO_Volue_cubic_ang 195.26

PM7_Electron_Affinity_ev -2.882

PM7_Ionization_Energy_ev 5.857

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -1.4875

PM7_Electronigativity_ev 1.4875

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 0.25319330014875846

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

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)/p-1/fC8H8NO4/q-1

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:7,1,8,5,3,2,4,6,9,13,12,10,11/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCNO-OOOHHHHHHHH/rB:;d1s2;d2;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;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;1.7328,-.0038,0;-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;-2.5974,-1.005,0;

Duplicates ChEBI30959

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30959.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30959.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30959.sdf

Formula	C₈H₈NO₄
MW	182.16
InChIKey	HXACOUQIXZGNBF-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	-0.31
logP	0.2861
PSA	90.65
MR	44.3131
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.98415
PM7_Total_Energy_ev	-2460.52999
PM7_Electronic_Energy_ev	-12747.69952
PM7_Dipole_Debye	6.33043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.857
PM7_LUMO_Energy_ev	2.882
PM7_COSMO_Area_square_ang	190.44
PM7_COSMO_Volue_cubic_ang	195.26
PM7_Electron_Affinity_ev	-2.882
PM7_Ionization_Energy_ev	5.857
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-1.4875
PM7_Electronigativity_ev	1.4875
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	0.25319330014875846
OPENEYE_Name	3-hydroxy-5-(hydroxymethyl)-2-methyl-pyridine-4-carboxylate
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)/p-1/fC8H8NO4/q-1
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:7,1,8,5,3,2,4,6,9,13,12,10,11/E:(12,13)/F:m/E:m/rA:21nCCCCCCCCNO-OOOHHHHHHHH/rB:;d1s2;d2;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;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;.866,-1.5,0;-.866,-1.5,0;1.7328,-.0038,0;-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;-2.5974,-1.005,0;
Duplicates	ChEBI30959
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30959.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30959.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030750-0000030999/ChEBI30959.sdf