CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28970 (8519)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey IMHDGJOMLMDPJN-UHFFFAOYNA-N

Entry_Date 2023-11-01

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 2.05

logP 2.7648

PSA 40.46

MR 55.924

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.11775

PM7_Total_Energy_ev -2199.03781

PM7_Electronic_Energy_ev -12446.65366

PM7_Dipole_Debye 0.31467

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.139

PM7_COSMO_Area_square_ang 213.24

PM7_COSMO_Volue_cubic_ang 223.09

PM7_Electron_Affinity_ev 0.139

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.71

PM7_Global_Hardness_ev 4.355

PM7_Global_Softness_ev 0.2296211251435132

PM7_Chemical_Potential_ev -4.494

PM7_Electronigativity_ev 4.494

PM7_Back_Donation_Energy_ev -1.08875

PM7_Electrophilicity_ev 2.3187182548794487

OPENEYE_Name 2-(2-hydroxyphenyl)phenol

SMILES c1ccc(c(c1)c2ccccc2O)O

Canonical_SMILES Oc1ccccc1c1ccccc1O

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;2.6025,3.5028,0;-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,1.4924,0;0,3.0104,0;2.6025,.4924,0;0,-.5,0;2.6025,4.0028,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;-.433,3.2604,0;3.0355,.2424,0;

Duplicates ChEBI28970

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28970.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28970.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28970.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	IMHDGJOMLMDPJN-UHFFFAOYNA-N
Entry_Date	2023-11-01
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	2.05
logP	2.7648
PSA	40.46
MR	55.924
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.11775
PM7_Total_Energy_ev	-2199.03781
PM7_Electronic_Energy_ev	-12446.65366
PM7_Dipole_Debye	0.31467
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.139
PM7_COSMO_Area_square_ang	213.24
PM7_COSMO_Volue_cubic_ang	223.09
PM7_Electron_Affinity_ev	0.139
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.71
PM7_Global_Hardness_ev	4.355
PM7_Global_Softness_ev	0.2296211251435132
PM7_Chemical_Potential_ev	-4.494
PM7_Electronigativity_ev	4.494
PM7_Back_Donation_Energy_ev	-1.08875
PM7_Electrophilicity_ev	2.3187182548794487
OPENEYE_Name	2-(2-hydroxyphenyl)phenol
SMILES	c1ccc(c(c1)c2ccccc2O)O
Canonical_SMILES	Oc1ccccc1c1ccccc1O
InChI	1/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
InChI_3D	1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6s9;d7s9;d8s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;/rC:;2.6025,3.5028,0;-.8675,.4975,0;3.47,3.0053,0;.8675,.4975,0;1.735,3.0053,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;2.6025,1.4924,0;0,3.0104,0;2.6025,.4924,0;0,-.5,0;2.6025,4.0028,0;-1.3001,.2469,0;3.9026,3.256,0;1.3001,.2469,0;1.3023,3.256,0;-1.3012,1.7514,0;3.9037,1.7514,0;-.433,3.2604,0;3.0355,.2424,0;
Duplicates	ChEBI28970
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28970.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28970.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28970.sdf