CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102821 (2938)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey ZJYYJIKJRQVSND-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 8

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 0.9

logP 2.2868

PSA 97.99

MR 73.7303

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.85337

PM7_Total_Energy_ev -3507.95919

PM7_Electronic_Energy_ev -21718.76243

PM7_Dipole_Debye 3.48285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 295.69

PM7_COSMO_Volue_cubic_ang 318.65

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.111

PM7_Global_Hardness_ev 4.0555

PM7_Global_Softness_ev 0.24657872025644187

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.013875

PM7_Electrophilicity_ev 2.892305788435458

OPENEYE_Name 5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxy-benzoic acid

SMILES c1cc(c(cc1CCc2ccc(c(c2)O)O)C(=O)O)O

Canonical_SMILES Oc1cc(CCc2ccc(c(c2)C(=O)O)O)ccc1O

InChI 1/C15H14O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h3-8,16-18H,1-2H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H14O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h3-8,16-18H,1-2H2,(H,19,20)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,8,9,7,10,11,12,13,17,18,19,16,20/E:(19,20)/F:14,15,1,2,3,4,5,6,8,9,7,10,11,12,13,17,18,19,20,16/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2d6;s3d7;s4;s6d11;s7;s8;s9s14;d13;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8653,-3.5013,0;-.8675,1.5027,0;.8697,-4.5013,0;.8675,.4975,0;-.8698,-3.5039,0;.8675,1.5027,0;;0,-3,0;0,2.0104,0;-.0001,-5.0052,0;-.8743,-4.509,0;1.735,2.0001,0;0,-1,0;0,-2,0;2.5995,1.4976,0;0,3.0104,0;.0043,-6.0051,0;-1.7396,-5.0103,0;1.7379,3.0001,0;-1.3001,.2469,0;1.298,-3.2506,0;-1.3012,1.7514,0;1.3034,-4.75,0;1.3001,.2469,0;-1.3024,-3.2532,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;.4384,-6.2532,0;-1.7388,-5.5103,0;2.1717,3.2489,0;

Duplicates CHEMBL102821

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102821.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102821.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102821.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	ZJYYJIKJRQVSND-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	8
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	0.9
logP	2.2868
PSA	97.99
MR	73.7303
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.85337
PM7_Total_Energy_ev	-3507.95919
PM7_Electronic_Energy_ev	-21718.76243
PM7_Dipole_Debye	3.48285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	295.69
PM7_COSMO_Volue_cubic_ang	318.65
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.111
PM7_Global_Hardness_ev	4.0555
PM7_Global_Softness_ev	0.24657872025644187
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.013875
PM7_Electrophilicity_ev	2.892305788435458
OPENEYE_Name	5-[2-(3,4-dihydroxyphenyl)ethyl]-2-hydroxy-benzoic acid
SMILES	c1cc(c(cc1CCc2ccc(c(c2)O)O)C(=O)O)O
Canonical_SMILES	Oc1cc(CCc2ccc(c(c2)C(=O)O)O)ccc1O
InChI	1/C15H14O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h3-8,16-18H,1-2H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H14O5/c16-12-5-3-9(7-11(12)15(19)20)1-2-10-4-6-13(17)14(18)8-10/h3-8,16-18H,1-2H2,(H,19,20)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,8,9,7,10,11,12,13,17,18,19,16,20/E:(19,20)/F:14,15,1,2,3,4,5,6,8,9,7,10,11,12,13,17,18,19,20,16/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2d6;s3d7;s4;s6d11;s7;s8;s9s14;d13;s10;s11;s12;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s17;s18;s19;s20;/rC:-.8675,.4975,0;.8653,-3.5013,0;-.8675,1.5027,0;.8697,-4.5013,0;.8675,.4975,0;-.8698,-3.5039,0;.8675,1.5027,0;;0,-3,0;0,2.0104,0;-.0001,-5.0052,0;-.8743,-4.509,0;1.735,2.0001,0;0,-1,0;0,-2,0;2.5995,1.4976,0;0,3.0104,0;.0043,-6.0051,0;-1.7396,-5.0103,0;1.7379,3.0001,0;-1.3001,.2469,0;1.298,-3.2506,0;-1.3012,1.7514,0;1.3034,-4.75,0;1.3001,.2469,0;-1.3024,-3.2532,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,3.2604,0;.4384,-6.2532,0;-1.7388,-5.5103,0;2.1717,3.2489,0;
Duplicates	CHEMBL102821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102821.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102821.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102821.sdf