CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103586 (3693)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey LFKFXGRMKCMWJH-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.672

PSA 97.99

MR 74.8403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.10757

PM7_Total_Energy_ev -3480.28831

PM7_Electronic_Energy_ev -20843.00455

PM7_Dipole_Debye 2.61501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 292.07

PM7_COSMO_Volue_cubic_ang 307.94

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 2.933953256632717

OPENEYE_Name 5-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-2-hydroxy-benzoic acid

SMILES c1cc(c(cc1C=Cc2ccc(c(c2)O)O)C(=O)O)O

Canonical_SMILES Oc1cc(/C=C/c2ccc(c(c2)C(=O)O)O)ccc1O

InChI 1/C15H12O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h1-8,16-18H,(H,19,20)/f/h19H

InChI_3D 1S/C15H12O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h1-8,16-18H,(H,19,20)/b2-1+

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,17,18,19,16,20/E:(19,20)/F:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,17,18,19,20,16/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s3d9;s4;s6d11;s7;s8w13;s9;d15;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;/rC:-.8675,.4975,0;1.7314,-3.0013,0;-.8675,1.5027,0;1.7357,-4.0013,0;.8675,.4975,0;-.0038,-3.0039,0;;.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;.8659,-4.5052,0;-.0082,-4.009,0;0,-1,0;.866,-1.5,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;.8703,-5.5051,0;-.8735,-4.5103,0;1.7379,3.0001,0;-1.3001,.2469,0;2.164,-2.7506,0;-1.3012,1.7514,0;2.1694,-4.25,0;1.3001,.2469,0;-.4364,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;1.3044,-5.7532,0;-.8728,-5.0103,0;2.1717,3.2489,0;

Duplicates CHEMBL103586

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103586.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	LFKFXGRMKCMWJH-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.672
PSA	97.99
MR	74.8403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.10757
PM7_Total_Energy_ev	-3480.28831
PM7_Electronic_Energy_ev	-20843.00455
PM7_Dipole_Debye	2.61501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	292.07
PM7_COSMO_Volue_cubic_ang	307.94
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	2.933953256632717
OPENEYE_Name	5-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1C=Cc2ccc(c(c2)O)O)C(=O)O)O
Canonical_SMILES	Oc1cc(/C=C/c2ccc(c(c2)C(=O)O)O)ccc1O
InChI	1/C15H12O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h1-8,16-18H,(H,19,20)/f/h19H
InChI_3D	1S/C15H12O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h1-8,16-18H,(H,19,20)/b2-1+
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,17,18,19,16,20/E:(19,20)/F:13,14,1,2,3,4,5,6,7,8,9,10,11,12,15,17,18,19,20,16/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s5;s3d9;s4;s6d11;s7;s8w13;s9;d15;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;/rC:-.8675,.4975,0;1.7314,-3.0013,0;-.8675,1.5027,0;1.7357,-4.0013,0;.8675,.4975,0;-.0038,-3.0039,0;;.866,-2.5,0;.8675,1.5027,0;0,2.0104,0;.8659,-4.5052,0;-.0082,-4.009,0;0,-1,0;.866,-1.5,0;1.735,2.0001,0;2.5995,1.4976,0;0,3.0104,0;.8703,-5.5051,0;-.8735,-4.5103,0;1.7379,3.0001,0;-1.3001,.2469,0;2.164,-2.7506,0;-1.3012,1.7514,0;2.1694,-4.25,0;1.3001,.2469,0;-.4364,-2.7532,0;-.433,-1.25,0;1.299,-1.25,0;-.433,3.2604,0;1.3044,-5.7532,0;-.8728,-5.0103,0;2.1717,3.2489,0;
Duplicates	CHEMBL103586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103586.sdf