CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32922 (10431)

Formula C₁₂H₁₂O₂

MW 188.23

InChIKey UMAHGMFKBJHGME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

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 1.48

logP 1.3616

PSA 40.46

MR 55.4966

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.61461

PM7_Total_Energy_ev -2225.37948

PM7_Electronic_Energy_ev -12930.64546

PM7_Dipole_Debye 3.19441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.056

PM7_LUMO_Energy_ev -0.558

PM7_COSMO_Area_square_ang 217.48

PM7_COSMO_Volue_cubic_ang 229.62

PM7_Electron_Affinity_ev 0.558

PM7_Ionization_Energy_ev 9.056

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.807

PM7_Electronigativity_ev 4.807

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.7191396799246883

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

SMILES c1ccc(cc1)C2=CC=CC(C2O)O

Canonical_SMILES O[C@H]1[C@@H](O)C=CC=C1c1ccccc1

InChI 1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H

InChI_3D 1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1

AuxInfo 1/0/N:1,2,3,7,4,5,8,9,6,10,11,12,13,14/E:(2,3)(5,6)/rA:26cCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s6d8;s9;s10s11;s11;s12;s1;s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.8675,5.2733,0;.8675,4.2681,0;0,5.7708,0;0,3.7604,0;-.8675,5.2733,0;-.8675,4.2681,0;-2.5912,4.9711,0;-1.2132,3.3298,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.5239,0;1.3012,4.0194,0;0,6.2708,0;-1.0376,5.7435,0;-1.3597,4.3559,0;-2.9122,5.3544,0;-1.706,3.2449,0;

Duplicates ChEBI32922;ChEBI35440;ChEBI48949_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32922.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32922.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32922.sdf

Formula	C₁₂H₁₂O₂
MW	188.23
InChIKey	UMAHGMFKBJHGME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
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	1.48
logP	1.3616
PSA	40.46
MR	55.4966
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.61461
PM7_Total_Energy_ev	-2225.37948
PM7_Electronic_Energy_ev	-12930.64546
PM7_Dipole_Debye	3.19441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.056
PM7_LUMO_Energy_ev	-0.558
PM7_COSMO_Area_square_ang	217.48
PM7_COSMO_Volue_cubic_ang	229.62
PM7_Electron_Affinity_ev	0.558
PM7_Ionization_Energy_ev	9.056
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.807
PM7_Electronigativity_ev	4.807
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.7191396799246883
OPENEYE_Name	(1~{S},2~{R})-3-phenylcyclohexa-3,5-diene-1,2-diol
SMILES	c1ccc(cc1)C2=CC=CC(C2O)O
Canonical_SMILES	O[C@H]1[C@@H](O)C=CC=C1c1ccccc1
InChI	1/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H
InChI_3D	1S/C12H12O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,11-14H/t11-,12+/m0/s1
AuxInfo	1/0/N:1,2,3,7,4,5,8,9,6,10,11,12,13,14/E:(2,3)(5,6)/rA:26cCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s6d8;s9;s10s11;s11;s12;s1;s2;s3;s4;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.8675,5.2733,0;.8675,4.2681,0;0,5.7708,0;0,3.7604,0;-.8675,5.2733,0;-.8675,4.2681,0;-2.5912,4.9711,0;-1.2132,3.3298,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,5.5239,0;1.3012,4.0194,0;0,6.2708,0;-1.0376,5.7435,0;-1.3597,4.3559,0;-2.9122,5.3544,0;-1.706,3.2449,0;
Duplicates	ChEBI32922;ChEBI35440;ChEBI48949_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32922.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32922.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32922.sdf