CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12944 (10707)

Formula C₆H₆O₃

MW 126.11

InChIKey QCDYQQDYXPDABM-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -0.7

logP 0.8034

PSA 60.69

MR 32.511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.75732

PM7_Total_Energy_ev -1703.94945

PM7_Electronic_Energy_ev -7109.24317

PM7_Dipole_Debye 2.56703

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 148.67

PM7_COSMO_Volue_cubic_ang 141.15

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 9.475

PM7_Global_Hardness_ev 4.7375

PM7_Global_Softness_ev 0.21108179419525067

PM7_Chemical_Potential_ev -4.7355

PM7_Electronigativity_ev 4.7355

PM7_Back_Donation_Energy_ev -1.184375

PM7_Electrophilicity_ev 2.366750422163588

OPENEYE_Name benzene-1,3,5-triol

SMILES c1c(cc(cc1O)O)O

Canonical_SMILES Oc1cc(O)cc(c1)O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:15nCCCCCCOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s8;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates DB12944

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12944.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12944.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12944.sdf

Formula	C₆H₆O₃
MW	126.11
InChIKey	QCDYQQDYXPDABM-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-0.7
logP	0.8034
PSA	60.69
MR	32.511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.75732
PM7_Total_Energy_ev	-1703.94945
PM7_Electronic_Energy_ev	-7109.24317
PM7_Dipole_Debye	2.56703
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	148.67
PM7_COSMO_Volue_cubic_ang	141.15
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	9.475
PM7_Global_Hardness_ev	4.7375
PM7_Global_Softness_ev	0.21108179419525067
PM7_Chemical_Potential_ev	-4.7355
PM7_Electronigativity_ev	4.7355
PM7_Back_Donation_Energy_ev	-1.184375
PM7_Electrophilicity_ev	2.366750422163588
OPENEYE_Name	benzene-1,3,5-triol
SMILES	c1c(cc(cc1O)O)O
Canonical_SMILES	Oc1cc(O)cc(c1)O
InChI	1/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
InChI_3D	1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(1,2,3)(4,5,6)(7,8,9)/rA:15nCCCCCCOOOHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;s1;s2;s3;s7;s8;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	DB12944
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12944.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12944.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12944.sdf