CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101506 (1595)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey YCVPRTHEGLPYPB-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 -30.35189

PM7_Total_Energy_ev -2471.51545

PM7_Electronic_Energy_ev -14224.71862

PM7_Dipole_Debye 3.08522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev -0.658

PM7_COSMO_Area_square_ang 252.92

PM7_COSMO_Volue_cubic_ang 261.46

PM7_Electron_Affinity_ev 0.658

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 8.536

PM7_Global_Hardness_ev 4.268

PM7_Global_Softness_ev 0.23430178069353327

PM7_Chemical_Potential_ev -4.926

PM7_Electronigativity_ev 4.926

PM7_Back_Donation_Energy_ev -1.067

PM7_Electrophilicity_ev 2.8427221180880973

OPENEYE_Name 5-[(~{E})-styryl]benzene-1,3-diol

SMILES c1ccc(cc1)C=Cc2cc(cc(c2)O)O

Canonical_SMILES Oc1cc(/C=C/c2ccccc2)cc(c1)O

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

InChI_3D 1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15,16/E:(2,3)(4,5)(8,9)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;0,2.0104,0;-.866,4.5104,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;.433,3.2604,0;-1.299,3.2604,0;.8726,7.0092,0;-3.039,6.2713,0;

Duplicates CHEMBL101506;CHEMBL2203685

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101506.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	YCVPRTHEGLPYPB-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	-30.35189
PM7_Total_Energy_ev	-2471.51545
PM7_Electronic_Energy_ev	-14224.71862
PM7_Dipole_Debye	3.08522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	-0.658
PM7_COSMO_Area_square_ang	252.92
PM7_COSMO_Volue_cubic_ang	261.46
PM7_Electron_Affinity_ev	0.658
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	8.536
PM7_Global_Hardness_ev	4.268
PM7_Global_Softness_ev	0.23430178069353327
PM7_Chemical_Potential_ev	-4.926
PM7_Electronigativity_ev	4.926
PM7_Back_Donation_Energy_ev	-1.067
PM7_Electrophilicity_ev	2.8427221180880973
OPENEYE_Name	5-[(~{E})-styryl]benzene-1,3-diol
SMILES	c1ccc(cc1)C=Cc2cc(cc(c2)O)O
Canonical_SMILES	Oc1cc(/C=C/c2ccccc2)cc(c1)O
InChI	1/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H
InChI_3D	1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,11,12,15,16/E:(2,3)(4,5)(8,9)(13,14)(15,16)/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s9;s10w13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0007,5.0117,0;-1.7358,5.0143,0;-.8661,6.5156,0;0,2.0104,0;-.866,4.5104,0;.0037,6.0117,0;-1.7403,6.0194,0;0,3.0104,0;-.866,3.5104,0;.8711,6.5092,0;-2.6056,6.5207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4319,4.761,0;-2.1685,4.7636,0;-.8639,7.0156,0;.433,3.2604,0;-1.299,3.2604,0;.8726,7.0092,0;-3.039,6.2713,0;
Duplicates	CHEMBL101506;CHEMBL2203685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101506.sdf