CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102362 (2516)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey AYPFKZQQTSLEJG-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 1.25

logP 2.672

PSA 97.99

MR 74.8403

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.90144

PM7_Total_Energy_ev -3480.44734

PM7_Electronic_Energy_ev -21062.15553

PM7_Dipole_Debye 3.26078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.849

PM7_COSMO_Area_square_ang 291.01

PM7_COSMO_Volue_cubic_ang 306.73

PM7_Electron_Affinity_ev 0.849

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.941

PM7_Global_Hardness_ev 3.9705

PM7_Global_Softness_ev 0.2518574486840448

PM7_Chemical_Potential_ev -4.8195

PM7_Electronigativity_ev 4.8195

PM7_Back_Donation_Energy_ev -0.992625

PM7_Electrophilicity_ev 2.9250195504344543

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

SMILES c1cc(c(cc1C=Cc2cc(ccc2O)O)C(=O)O)O

Canonical_SMILES Oc1ccc(c(c1)/C=C/c1ccc(c(c1)C(=O)O)O)O

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

InChI_3D 1S/C15H12O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h1-8,16-18H,(H,19,20)/b3-1+

AuxInfo 1/1/N:13,1,14,3,2,4,5,6,7,9,10,8,12,11,15,17,19,18,16,20/E:(19,20)/F:13,1,14,3,2,4,5,6,7,9,10,8,12,11,15,17,19,18,20,16/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s6;s3d6;s2d8;s4d9;s7;s9w13;s8;d15;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.875,-4.5051,0;.003,-4.0051,0;.8675,.4975,0;1.738,-3,0;;.8675,1.5027,0;.866,-2.5,0;1.7381,-4.0001,0;0,2.0104,0;-.0059,-3,0;0,-1,0;.866,-1.5,0;1.735,2.0001,0;2.5995,1.4976,0;2.6056,-4.4975,0;0,3.0104,0;-.8734,-2.5026,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;.8772,-5.0051,0;-.4286,-4.2577,0;1.3001,.2469,0;2.1707,-2.7494,0;-.433,-1.25,0;1.299,-1.25,0;3.0379,-4.2462,0;-.433,3.2604,0;-1.3057,-2.7538,0;2.1717,3.2489,0;

Duplicates CHEMBL102362

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102362.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102362.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102362.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	AYPFKZQQTSLEJG-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	1.25
logP	2.672
PSA	97.99
MR	74.8403
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.90144
PM7_Total_Energy_ev	-3480.44734
PM7_Electronic_Energy_ev	-21062.15553
PM7_Dipole_Debye	3.26078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.849
PM7_COSMO_Area_square_ang	291.01
PM7_COSMO_Volue_cubic_ang	306.73
PM7_Electron_Affinity_ev	0.849
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.941
PM7_Global_Hardness_ev	3.9705
PM7_Global_Softness_ev	0.2518574486840448
PM7_Chemical_Potential_ev	-4.8195
PM7_Electronigativity_ev	4.8195
PM7_Back_Donation_Energy_ev	-0.992625
PM7_Electrophilicity_ev	2.9250195504344543
OPENEYE_Name	5-[(~{E})-2-(2,5-dihydroxyphenyl)vinyl]-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1C=Cc2cc(ccc2O)O)C(=O)O)O
Canonical_SMILES	Oc1ccc(c(c1)/C=C/c1ccc(c(c1)C(=O)O)O)O
InChI	1/C15H12O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h1-8,16-18H,(H,19,20)/f/h19H
InChI_3D	1S/C15H12O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h1-8,16-18H,(H,19,20)/b3-1+
AuxInfo	1/1/N:13,1,14,3,2,4,5,6,7,9,10,8,12,11,15,17,19,18,16,20/E:(19,20)/F:13,1,14,3,2,4,5,6,7,9,10,8,12,11,15,17,19,18,20,16/rA:32nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s5;s6;s3d6;s2d8;s4d9;s7;s9w13;s8;d15;s10;s11;s12;s15;s1;s2;s3;s4;s5;s6;s13;s14;s17;s18;s19;s20;/rC:-.8675,.4975,0;-.8675,1.5027,0;.875,-4.5051,0;.003,-4.0051,0;.8675,.4975,0;1.738,-3,0;;.8675,1.5027,0;.866,-2.5,0;1.7381,-4.0001,0;0,2.0104,0;-.0059,-3,0;0,-1,0;.866,-1.5,0;1.735,2.0001,0;2.5995,1.4976,0;2.6056,-4.4975,0;0,3.0104,0;-.8734,-2.5026,0;1.7379,3.0001,0;-1.3001,.2469,0;-1.3012,1.7514,0;.8772,-5.0051,0;-.4286,-4.2577,0;1.3001,.2469,0;2.1707,-2.7494,0;-.433,-1.25,0;1.299,-1.25,0;3.0379,-4.2462,0;-.433,3.2604,0;-1.3057,-2.7538,0;2.1717,3.2489,0;
Duplicates	CHEMBL102362
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102362.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102362.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102362.sdf