CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02709 (2987)

Formula C₁₄H₁₂O₃

MW 228.25

InChIKey LUKBXSAWLPMMSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 2.9738

PSA 60.69

MR 67.881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.60334

PM7_Total_Energy_ev -2766.93487

PM7_Electronic_Energy_ev -15889.74975

PM7_Dipole_Debye 3.1359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 262.3

PM7_COSMO_Volue_cubic_ang 271.65

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.7759890162368674

OPENEYE_Name 5-[(~{E})-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol

SMILES c1cc(ccc1C=Cc2cc(cc(c2)O)O)O

Canonical_SMILES Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O

InChI 1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H

InChI_3D 1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(3,4)(5,6)(7,8)(13,14)(16,17)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;.8661,-4.5052,0;;.866,-2.5,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;-.8726,-4.9988,0;3.039,-4.2609,0;

Duplicates DB02709

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02709.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02709.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02709.sdf

Formula	C₁₄H₁₂O₃
MW	228.25
InChIKey	LUKBXSAWLPMMSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	2.9738
PSA	60.69
MR	67.881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.60334
PM7_Total_Energy_ev	-2766.93487
PM7_Electronic_Energy_ev	-15889.74975
PM7_Dipole_Debye	3.1359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	262.3
PM7_COSMO_Volue_cubic_ang	271.65
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.7759890162368674
OPENEYE_Name	5-[(~{E})-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)O)O)O
Canonical_SMILES	Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O
InChI	1/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H
InChI_3D	1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17/E:(3,4)(5,6)(7,8)(13,14)(16,17)/rA:29nCCCCCCCCCCCCCCOOOHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;.8661,-4.5052,0;;.866,-2.5,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;-.8726,-4.9988,0;3.039,-4.2609,0;
Duplicates	DB02709
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02709.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02709.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02709.sdf