CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39258 (12687)

Formula C₁₂H₁₀O

MW 170.21

InChIKey USIUVYZYUHIAEV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.4789

PSA 9.23

MR 52.958

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.69639

PM7_Total_Energy_ev -1903.22467

PM7_Electronic_Energy_ev -10561.23302

PM7_Dipole_Debye 1.31375

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.061

PM7_COSMO_Area_square_ang 207.95

PM7_COSMO_Volue_cubic_ang 214.83

PM7_Electron_Affinity_ev 0.061

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 9.092

PM7_Global_Hardness_ev 4.546

PM7_Global_Softness_ev 0.21997360316761988

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.1365

PM7_Electrophilicity_ev 2.3344092608886933

OPENEYE_Name phenoxybenzene

SMILES c1ccc(cc1)Oc2ccccc2

Canonical_SMILES c1ccc(cc1)Oc1ccccc1

InChI 1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI_3D 1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:23nCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;

Duplicates ChEBI39258

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39258.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39258.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39258.sdf

Formula	C₁₂H₁₀O
MW	170.21
InChIKey	USIUVYZYUHIAEV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.4789
PSA	9.23
MR	52.958
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.69639
PM7_Total_Energy_ev	-1903.22467
PM7_Electronic_Energy_ev	-10561.23302
PM7_Dipole_Debye	1.31375
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.061
PM7_COSMO_Area_square_ang	207.95
PM7_COSMO_Volue_cubic_ang	214.83
PM7_Electron_Affinity_ev	0.061
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	9.092
PM7_Global_Hardness_ev	4.546
PM7_Global_Softness_ev	0.21997360316761988
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.1365
PM7_Electrophilicity_ev	2.3344092608886933
OPENEYE_Name	phenoxybenzene
SMILES	c1ccc(cc1)Oc2ccccc2
Canonical_SMILES	c1ccc(cc1)Oc1ccccc1
InChI	1/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
InChI_3D	1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/rA:23nCCCCCCCCCCCCOHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;
Duplicates	ChEBI39258
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39258.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39258.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39258.sdf