CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34368 (10898)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey XLAIWHIOIFKLEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

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 2.79

logP 3.2682

PSA 40.46

MR 65.858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.20125

PM7_Total_Energy_ev -2471.47037

PM7_Electronic_Energy_ev -14053.08805

PM7_Dipole_Debye 1.6078

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 252.72

PM7_COSMO_Volue_cubic_ang 262.07

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 8.264

PM7_Global_Hardness_ev 4.132

PM7_Global_Softness_ev 0.2420135527589545

PM7_Chemical_Potential_ev -4.56

PM7_Electronigativity_ev 4.56

PM7_Back_Donation_Energy_ev -1.033

PM7_Electrophilicity_ev 2.516166505324298

OPENEYE_Name 4-[(~{E})-2-(4-hydroxyphenyl)vinyl]phenol

SMILES c1cc(ccc1C=Cc2ccc(cc2)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/c1ccc(cc1)O

InChI 1/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H

InChI_3D 1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;1.299,-5.7604,0;

Duplicates ChEBI34368;ChEBI36012;ChEBI36013

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34368.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	XLAIWHIOIFKLEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
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	2.79
logP	3.2682
PSA	40.46
MR	65.858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.20125
PM7_Total_Energy_ev	-2471.47037
PM7_Electronic_Energy_ev	-14053.08805
PM7_Dipole_Debye	1.6078
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	252.72
PM7_COSMO_Volue_cubic_ang	262.07
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	8.264
PM7_Global_Hardness_ev	4.132
PM7_Global_Softness_ev	0.2420135527589545
PM7_Chemical_Potential_ev	-4.56
PM7_Electronigativity_ev	4.56
PM7_Back_Donation_Energy_ev	-1.033
PM7_Electrophilicity_ev	2.516166505324298
OPENEYE_Name	4-[(~{E})-2-(4-hydroxyphenyl)vinyl]phenol
SMILES	c1cc(ccc1C=Cc2ccc(cc2)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/c1ccc(cc1)O
InChI	1/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H
InChI_3D	1S/C14H12O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h1-10,15-16H/b2-1+
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-2.9975,0;-.0015,-2.9975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-4.0027,0;-.0015,-4.0027,0;;.866,-2.5,0;0,2.0104,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;.866,-5.5104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-2.7469,0;-.4341,-2.7469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1673,-4.2514,0;-.4352,-4.2514,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;1.299,-5.7604,0;
Duplicates	ChEBI34368;ChEBI36012;ChEBI36013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34368.sdf