CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16971 (6042)

Formula C₆H₆O₃

MW 126.11

InChIKey GGNQRNBDZQJCCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.8034

PSA 60.69

MR 32.511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.88203

PM7_Total_Energy_ev -1703.51964

PM7_Electronic_Energy_ev -7150.19801

PM7_Dipole_Debye 1.32941

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -0.338

PM7_COSMO_Area_square_ang 148.18

PM7_COSMO_Volue_cubic_ang 141.12

PM7_Electron_Affinity_ev 0.338

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 8.38

PM7_Global_Hardness_ev 4.19

PM7_Global_Softness_ev 0.2386634844868735

PM7_Chemical_Potential_ev -4.528

PM7_Electronigativity_ev 4.528

PM7_Back_Donation_Energy_ev -1.0475

PM7_Electrophilicity_ev 2.446632935560859

OPENEYE_Name benzene-1,2,4-triol

SMILES c1cc(c(cc1O)O)O

Canonical_SMILES Oc1ccc(c(c1)O)O

InChI 1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

InChI_3D 1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:15nCCCCCCOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI16971

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16971.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16971.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16971.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	GGNQRNBDZQJCCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.8034
PSA	60.69
MR	32.511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.88203
PM7_Total_Energy_ev	-1703.51964
PM7_Electronic_Energy_ev	-7150.19801
PM7_Dipole_Debye	1.32941
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-0.338
PM7_COSMO_Area_square_ang	148.18
PM7_COSMO_Volue_cubic_ang	141.12
PM7_Electron_Affinity_ev	0.338
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	8.38
PM7_Global_Hardness_ev	4.19
PM7_Global_Softness_ev	0.2386634844868735
PM7_Chemical_Potential_ev	-4.528
PM7_Electronigativity_ev	4.528
PM7_Back_Donation_Energy_ev	-1.0475
PM7_Electrophilicity_ev	2.446632935560859
OPENEYE_Name	benzene-1,2,4-triol
SMILES	c1cc(c(cc1O)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)O
InChI	1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
InChI_3D	1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:15nCCCCCCOOOHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;s5;s6;s1;s2;s3;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;-2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI16971
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16971.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16971.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16971.sdf