CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02923 (3199)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey YKOQAAJBYBTSBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.7648

PSA 40.46

MR 55.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.90138

PM7_Total_Energy_ev -2198.93294

PM7_Electronic_Energy_ev -12333.03249

PM7_Dipole_Debye 2.38254

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 215.29

PM7_COSMO_Volue_cubic_ang 225.26

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 8.833

PM7_Global_Hardness_ev 4.4165

PM7_Global_Softness_ev 0.22642363862787274

PM7_Chemical_Potential_ev -4.5975

PM7_Electronigativity_ev 4.5975

PM7_Back_Donation_Energy_ev -1.104125

PM7_Electrophilicity_ev 2.3929589324125438

OPENEYE_Name 3-phenylbenzene-1,2-diol

SMILES c1ccc(cc1)c2cccc(c2O)O

Canonical_SMILES Oc1c(O)cccc1c1ccccc1

InChI 1/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H

InChI_3D 1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(5,6)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,4.5105,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.0089,5.0155,0;0,2.0104,0;0,3.0104,0;-.8631,4.5155,0;-.872,3.5104,0;-1.7261,5.0206,0;-1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,4.7592,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;.0111,5.5155,0;-2.1606,4.7732,0;-2.1717,3.2642,0;

Duplicates DB02923

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02923.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02923.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02923.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	YKOQAAJBYBTSBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.7648
PSA	40.46
MR	55.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.90138
PM7_Total_Energy_ev	-2198.93294
PM7_Electronic_Energy_ev	-12333.03249
PM7_Dipole_Debye	2.38254
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	215.29
PM7_COSMO_Volue_cubic_ang	225.26
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	8.833
PM7_Global_Hardness_ev	4.4165
PM7_Global_Softness_ev	0.22642363862787274
PM7_Chemical_Potential_ev	-4.5975
PM7_Electronigativity_ev	4.5975
PM7_Back_Donation_Energy_ev	-1.104125
PM7_Electrophilicity_ev	2.3929589324125438
OPENEYE_Name	3-phenylbenzene-1,2-diol
SMILES	c1ccc(cc1)c2cccc(c2O)O
Canonical_SMILES	Oc1c(O)cccc1c1ccccc1
InChI	1/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H
InChI_3D	1S/C12H10O2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(5,6)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7s9;d8;d10s11;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;.8721,4.5105,0;-.8675,1.5027,0;.8675,1.5027,0;.872,3.5104,0;.0089,5.0155,0;0,2.0104,0;0,3.0104,0;-.8631,4.5155,0;-.872,3.5104,0;-1.7261,5.0206,0;-1.7395,3.013,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3058,4.7592,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3046,3.2598,0;.0111,5.5155,0;-2.1606,4.7732,0;-2.1717,3.2642,0;
Duplicates	DB02923
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02923.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02923.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02923.sdf