CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16683_t0 (5811)

Formula C₅H₅NO₃

MW 127.1

InChIKey YXJHZIOEJRCYHK-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.91

logP 0.1984

PSA 73.58

MR 30.306

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.31986

PM7_Total_Energy_ev -1753.04081

PM7_Electronic_Energy_ev -7253.73848

PM7_Dipole_Debye 4.25578

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 144.22

PM7_COSMO_Volue_cubic_ang 134.99

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 8.493

PM7_Global_Hardness_ev 4.2465

PM7_Global_Softness_ev 0.23548804898151418

PM7_Chemical_Potential_ev -4.9205

PM7_Electronigativity_ev 4.9205

PM7_Back_Donation_Energy_ev -1.061625

PM7_Electrophilicity_ev 2.8507382844695632

OPENEYE_Name pyridine-2,3,6-triol

SMILES c1cc(nc(c1O)O)O

Canonical_SMILES Oc1ccc(c(n1)O)O

InChI 1/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)/f/h8-9H

InChI_3D 1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:14nCCCCCNOOOHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s1;s2;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.1662,.2456,0;-2.1673,1.7489,0;1.7365,2.5001,0;

Duplicates ChEBI16683_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t0.sdf

Formula	C₅H₅NO₃
MW	127.1
InChIKey	YXJHZIOEJRCYHK-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.91
logP	0.1984
PSA	73.58
MR	30.306
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.31986
PM7_Total_Energy_ev	-1753.04081
PM7_Electronic_Energy_ev	-7253.73848
PM7_Dipole_Debye	4.25578
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	144.22
PM7_COSMO_Volue_cubic_ang	134.99
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	8.493
PM7_Global_Hardness_ev	4.2465
PM7_Global_Softness_ev	0.23548804898151418
PM7_Chemical_Potential_ev	-4.9205
PM7_Electronigativity_ev	4.9205
PM7_Back_Donation_Energy_ev	-1.061625
PM7_Electrophilicity_ev	2.8507382844695632
OPENEYE_Name	pyridine-2,3,6-triol
SMILES	c1cc(nc(c1O)O)O
Canonical_SMILES	Oc1ccc(c(n1)O)O
InChI	1/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)/f/h8-9H
InChI_3D	1S/C5H5NO3/c7-3-1-2-4(8)6-5(3)9/h1-2,7H,(H2,6,8,9)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9/F:m/rA:14nCCCCCNOOOHHHHH/rB:d1;s1;s2;d3;d4s5;s3;s4;s5;s1;s2;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;2.1662,.2456,0;-2.1673,1.7489,0;1.7365,2.5001,0;
Duplicates	ChEBI16683_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16683_t0.sdf