CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10702 (4782)

Formula C₆H₈O₂

MW 112.13

InChIKey YDRSQRPHLBEPTP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP -0.1658

PSA 40.46

MR 30.2176

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.06728

PM7_Total_Energy_ev -1434.59728

PM7_Electronic_Energy_ev -6215.95526

PM7_Dipole_Debye 1.58374

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.606

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 143.9

PM7_COSMO_Volue_cubic_ang 138.02

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 9.606

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 2.656630777933412

OPENEYE_Name (1~{R},2~{R})-cyclohexa-3,5-diene-1,2-diol

SMILES C1=CC(C(C=C1)O)O

Canonical_SMILES O[C@@H]1C=CC=C[C@H]1O

InChI 1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H

InChI_3D 1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16cCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;

Duplicates ChEBI10702;ChEBI12855;ChEBI16190

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10702.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10702.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10702.sdf

Formula	C₆H₈O₂
MW	112.13
InChIKey	YDRSQRPHLBEPTP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	-0.1658
PSA	40.46
MR	30.2176
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.06728
PM7_Total_Energy_ev	-1434.59728
PM7_Electronic_Energy_ev	-6215.95526
PM7_Dipole_Debye	1.58374
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.606
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	143.9
PM7_COSMO_Volue_cubic_ang	138.02
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	9.606
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	2.656630777933412
OPENEYE_Name	(1~{R},2~{R})-cyclohexa-3,5-diene-1,2-diol
SMILES	C1=CC(C(C=C1)O)O
Canonical_SMILES	O[C@@H]1C=CC=C[C@H]1O
InChI	1/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H
InChI_3D	1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-8H/t5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16cCCCCCCOOHHHHHHHH/rB:s1;d1;d2;s3;s4s5;s5;s6;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;3.4587,.3022,0;2.0807,1.9435,0;-.4326,-.2506,0;-.4337,1.2539,0;.8675,-.9975,0;.8675,2.0129,0;1.9051,-.4702,0;2.2272,.9174,0;3.7797,-.0811,0;2.5735,2.0284,0;
Duplicates	ChEBI10702;ChEBI12855;ChEBI16190
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10702.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10702.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010500-0000010749/ChEBI10702.sdf