CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101659 (1775)

Formula C₁₄H₁₂O₄

MW 244.25

InChIKey NPUWPQJIMKMGDE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.6794

PSA 80.92

MR 69.904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.81984

PM7_Total_Energy_ev -3062.39132

PM7_Electronic_Energy_ev -17789.47092

PM7_Dipole_Debye 0.02445

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 271.99

PM7_COSMO_Volue_cubic_ang 282.73

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -5.118

PM7_Electronigativity_ev 5.118

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 3.0708

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

SMILES c1c(cc(cc1O)O)C=Cc2cc(cc(c2)O)O

Canonical_SMILES Oc1cc(/C=C/c2cc(O)cc(c2)O)cc(c1)O

InChI 1/C14H12O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h1-8,15-18H

InChI_3D 1S/C14H12O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h1-8,15-18H/b2-1+

AuxInfo 1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s7;s8w13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;/rC:;-.8675,1.5027,0;-3.4641,-1.0075,0;-2.5966,-2.5102,0;.8675,1.5027,0;-4.3316,-2.5102,0;-.8675,.4975,0;-2.5966,-1.505,0;.8675,.4975,0;0,2.0104,0;-4.3316,-1.505,0;-3.4641,-3.0179,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;-5.1969,-1.0038,0;-3.4641,-4.0179,0;0,-.5,0;-1.3012,1.7514,0;-3.4641,-.5075,0;-2.1629,-2.7589,0;1.3012,1.7514,0;-4.7654,-2.7589,0;-2.1662,.2456,0;-1.298,-1.2531,0;2.1662,.2456,0;-.433,3.2604,0;-5.6303,-1.2531,0;-3.0311,-4.2679,0;

Duplicates CHEMBL101659

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101659.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101659.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101659.sdf

Formula	C₁₄H₁₂O₄
MW	244.25
InChIKey	NPUWPQJIMKMGDE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.6794
PSA	80.92
MR	69.904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.81984
PM7_Total_Energy_ev	-3062.39132
PM7_Electronic_Energy_ev	-17789.47092
PM7_Dipole_Debye	0.02445
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	271.99
PM7_COSMO_Volue_cubic_ang	282.73
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-5.118
PM7_Electronigativity_ev	5.118
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	3.0708
OPENEYE_Name	5-[(~{E})-2-(3,5-dihydroxyphenyl)vinyl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)C=Cc2cc(cc(c2)O)O
Canonical_SMILES	Oc1cc(/C=C/c2cc(O)cc(c2)O)cc(c1)O
InChI	1/C14H12O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h1-8,15-18H
InChI_3D	1S/C14H12O4/c15-11-3-9(4-12(16)7-11)1-2-10-5-13(17)8-14(18)6-10/h1-8,15-18H/b2-1+
AuxInfo	1/0/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,16,17,18/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)/rA:30nCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;s1d5;d2s5;s3d6;d4s6;s7;s8w13;s9;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;/rC:;-.8675,1.5027,0;-3.4641,-1.0075,0;-2.5966,-2.5102,0;.8675,1.5027,0;-4.3316,-2.5102,0;-.8675,.4975,0;-2.5966,-1.505,0;.8675,.4975,0;0,2.0104,0;-4.3316,-1.505,0;-3.4641,-3.0179,0;-1.7328,-.0038,0;-1.7313,-1.0038,0;1.7328,-.0038,0;0,3.0104,0;-5.1969,-1.0038,0;-3.4641,-4.0179,0;0,-.5,0;-1.3012,1.7514,0;-3.4641,-.5075,0;-2.1629,-2.7589,0;1.3012,1.7514,0;-4.7654,-2.7589,0;-2.1662,.2456,0;-1.298,-1.2531,0;2.1662,.2456,0;-.433,3.2604,0;-5.6303,-1.2531,0;-3.0311,-4.2679,0;
Duplicates	CHEMBL101659
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101659.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101659.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101659.sdf