CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39264 (12691)

Formula C₁₂H₁₀O₂

MW 186.21

InChIKey ZSBDGXGICLIJGD-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 2.56

logP 3.1845

PSA 29.46

MR 54.981

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.51813

PM7_Total_Energy_ev -2198.5989

PM7_Electronic_Energy_ev -12152.36523

PM7_Dipole_Debye 0.93831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.22

PM7_COSMO_Area_square_ang 217.5

PM7_COSMO_Volue_cubic_ang 225.32

PM7_Electron_Affinity_ev 0.22

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.691

PM7_Global_Hardness_ev 4.3455

PM7_Global_Softness_ev 0.23012311586698883

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.086375

PM7_Electrophilicity_ev 2.398318979403981

OPENEYE_Name 4-phenoxyphenol

SMILES c1ccc(cc1)Oc2ccc(cc2)O

Canonical_SMILES Oc1ccc(cc1)Oc1ccccc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4731,5.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.9061,5.5156,0;

Duplicates ChEBI39264

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39264.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39264.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39264.sdf

Formula	C₁₂H₁₀O₂
MW	186.21
InChIKey	ZSBDGXGICLIJGD-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	2.56
logP	3.1845
PSA	29.46
MR	54.981
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.51813
PM7_Total_Energy_ev	-2198.5989
PM7_Electronic_Energy_ev	-12152.36523
PM7_Dipole_Debye	0.93831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.22
PM7_COSMO_Area_square_ang	217.5
PM7_COSMO_Volue_cubic_ang	225.32
PM7_Electron_Affinity_ev	0.22
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.691
PM7_Global_Hardness_ev	4.3455
PM7_Global_Softness_ev	0.23012311586698883
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.086375
PM7_Electrophilicity_ev	2.398318979403981
OPENEYE_Name	4-phenoxyphenol
SMILES	c1ccc(cc1)Oc2ccc(cc2)O
Canonical_SMILES	Oc1ccc(cc1)Oc1ccccc1
InChI	1/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
InChI_3D	1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(6,7)(8,9)/rA:24nCCCCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.872,5.2655,0;-1.7395,3.763,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;-3.4731,5.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-.4397,5.5168,0;-1.7409,3.263,0;-3.9061,5.5156,0;
Duplicates	ChEBI39264
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39264.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39264.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39264.sdf