CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29053_t0 (8566)

Formula C₅H₅NO₂

MW 111.1

InChIKey ZCUUVWCJGRQCMZ-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 0.4928

PSA 53.35

MR 28.283

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.03801

PM7_Total_Energy_ev -1457.79488

PM7_Electronic_Energy_ev -5841.58321

PM7_Dipole_Debye 1.3246

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 134.6

PM7_COSMO_Volue_cubic_ang 125.46

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -5.049

PM7_Electronigativity_ev 5.049

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 2.8451340401785714

OPENEYE_Name pyridine-3,4-diol

SMILES c1cncc(c1O)O

Canonical_SMILES Oc1cnccc1O

InChI 1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/f/h7H

InChI_3D 1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/F:m/rA:13nCCCCCNOOHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;2.1662,.2456,0;

Duplicates ChEBI29053_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t0.sdf

Formula	C₅H₅NO₂
MW	111.1
InChIKey	ZCUUVWCJGRQCMZ-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	0.4928
PSA	53.35
MR	28.283
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.03801
PM7_Total_Energy_ev	-1457.79488
PM7_Electronic_Energy_ev	-5841.58321
PM7_Dipole_Debye	1.3246
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	134.6
PM7_COSMO_Volue_cubic_ang	125.46
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-5.049
PM7_Electronigativity_ev	5.049
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	2.8451340401785714
OPENEYE_Name	pyridine-3,4-diol
SMILES	c1cncc(c1O)O
Canonical_SMILES	Oc1cnccc1O
InChI	1/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)/f/h7H
InChI_3D	1S/C5H5NO2/c7-4-1-2-6-3-5(4)8/h1-3,8H,(H,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/F:m/rA:13nCCCCCNOOHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s1;s2;s3;s7;s8;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;0,-1,0;1.7328,-.0038,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,-1.25,0;2.1662,.2456,0;
Duplicates	ChEBI29053_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29053_t0.sdf