CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39261 (12689)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey KDTZBYPBMTXCSO-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.1845

PSA 29.46

MR 54.981

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.36916

PM7_Total_Energy_ev -2198.41004

PM7_Electronic_Energy_ev -12353.58935

PM7_Dipole_Debye 2.16516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.964

PM7_LUMO_Energy_ev -0.217

PM7_COSMO_Area_square_ang 216.63

PM7_COSMO_Volue_cubic_ang 226.86

PM7_Electron_Affinity_ev 0.217

PM7_Ionization_Energy_ev 8.964

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 2.4091334457528295

OPENEYE_Name 2-phenoxyphenol

SMILES c1ccc(cc1)Oc2ccccc2O

Canonical_SMILES Oc1ccccc1Oc1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(6,7)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6071,5.2656,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7425,5.7681,0;-1.7395,3.763,0;0,2.0104,0;-.872,5.2655,0;-.866,4.2604,0;-.0074,5.7681,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0401,5.5156,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7432,6.2681,0;-1.7409,3.263,0;-.0089,6.2681,0;

Duplicates ChEBI39261

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39261.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39261.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39261.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	KDTZBYPBMTXCSO-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.1845
PSA	29.46
MR	54.981
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.36916
PM7_Total_Energy_ev	-2198.41004
PM7_Electronic_Energy_ev	-12353.58935
PM7_Dipole_Debye	2.16516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.964
PM7_LUMO_Energy_ev	-0.217
PM7_COSMO_Area_square_ang	216.63
PM7_COSMO_Volue_cubic_ang	226.86
PM7_Electron_Affinity_ev	0.217
PM7_Ionization_Energy_ev	8.964
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	2.4091334457528295
OPENEYE_Name	2-phenoxyphenol
SMILES	c1ccc(cc1)Oc2ccccc2O
Canonical_SMILES	Oc1ccccc1Oc1ccccc1
InChI	1/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H
InChI_3D	1S/C12H10O2/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10/h1-9,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(6,7)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.6071,5.2656,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7425,5.7681,0;-1.7395,3.763,0;0,2.0104,0;-.872,5.2655,0;-.866,4.2604,0;-.0074,5.7681,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0401,5.5156,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7432,6.2681,0;-1.7409,3.263,0;-.0089,6.2681,0;
Duplicates	ChEBI39261
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39261.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39261.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39261.sdf