CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100016 (16)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey VLOHFQFIKQIMBT-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -29.32856

PM7_Total_Energy_ev -2471.47454

PM7_Electronic_Energy_ev -14128.69715

PM7_Dipole_Debye 1.17693

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.101

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 252.94

PM7_COSMO_Volue_cubic_ang 262.1

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 9.101

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.9055

PM7_Electronigativity_ev 4.9055

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.867826272196401

OPENEYE_Name 3-[(~{E})-2-(3-hydroxyphenyl)vinyl]phenol

SMILES c1cc(cc(c1)O)C=Cc2cccc(c2)O

Canonical_SMILES Oc1cccc(c1)/C=C/c1cccc(c1)O

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

InChI_3D 1S/C14H12O2/c15-13-5-1-3-11(9-13)7-8-12-4-2-6-14(16)10-12/h1-10,15-16H/b8-7+

AuxInfo 1/0/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;/rC:-.8675,.4975,0;5.1998,-.0063,0;;4.3323,.4912,0;-.8675,1.5027,0;5.1998,-1.0115,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;4.3323,-1.5192,0;1.7328,-.0038,0;2.5995,.495,0;0,3.0104,0;4.3323,-2.5192,0;-1.3001,.2469,0;5.6325,.2444,0;0,-.5,0;4.3323,.9912,0;-1.3012,1.7514,0;5.6336,-1.2602,0;1.3012,1.7514,0;3.0311,-1.2602,0;1.7321,-.5038,0;2.6003,.995,0;-.433,3.2604,0;4.7654,-2.7692,0;

Duplicates CHEMBL100016

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100016.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100016.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100016.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	VLOHFQFIKQIMBT-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-29.32856
PM7_Total_Energy_ev	-2471.47454
PM7_Electronic_Energy_ev	-14128.69715
PM7_Dipole_Debye	1.17693
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.101
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	252.94
PM7_COSMO_Volue_cubic_ang	262.1
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	9.101
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.9055
PM7_Electronigativity_ev	4.9055
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.867826272196401
OPENEYE_Name	3-[(~{E})-2-(3-hydroxyphenyl)vinyl]phenol
SMILES	c1cc(cc(c1)O)C=Cc2cccc(c2)O
Canonical_SMILES	Oc1cccc(c1)/C=C/c1cccc(c1)O
InChI	1/C14H12O2/c15-13-5-1-3-11(9-13)7-8-12-4-2-6-14(16)10-12/h1-10,15-16H
InChI_3D	1S/C14H12O2/c15-13-5-1-3-11(9-13)7-8-12-4-2-6-14(16)10-12/h1-10,15-16H/b8-7+
AuxInfo	1/0/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d7;s4d8;d5s7;d6s8;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;/rC:-.8675,.4975,0;5.1998,-.0063,0;;4.3323,.4912,0;-.8675,1.5027,0;5.1998,-1.0115,0;.8675,1.5027,0;3.4648,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;0,2.0104,0;4.3323,-1.5192,0;1.7328,-.0038,0;2.5995,.495,0;0,3.0104,0;4.3323,-2.5192,0;-1.3001,.2469,0;5.6325,.2444,0;0,-.5,0;4.3323,.9912,0;-1.3012,1.7514,0;5.6336,-1.2602,0;1.3012,1.7514,0;3.0311,-1.2602,0;1.7321,-.5038,0;2.6003,.995,0;-.433,3.2604,0;4.7654,-2.7692,0;
Duplicates	CHEMBL100016
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100016.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100016.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100016.sdf