CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101353 (1432)

Formula C₁₈H₂₀O₄

MW 300.35

InChIKey LRDPYBIQUXZLPS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 3.8822

PSA 66.76

MR 85.6313

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.39771

PM7_Total_Energy_ev -3662.06133

PM7_Electronic_Energy_ev -24990.03154

PM7_Dipole_Debye 4.23105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 345.78

PM7_COSMO_Volue_cubic_ang 375.35

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 8.975

PM7_Global_Hardness_ev 4.4875

PM7_Global_Softness_ev 0.22284122562674094

PM7_Chemical_Potential_ev -5.0485

PM7_Electronigativity_ev 5.0485

PM7_Back_Donation_Energy_ev -1.121875

PM7_Electrophilicity_ev 2.839816406685237

OPENEYE_Name 2-hydroxy-6-(5-phenylpentoxy)benzoic acid

SMILES c1ccc(cc1)CCCCCOc2cccc(c2C(=O)O)O

Canonical_SMILES OC(=O)c1c(OCCCCCc2ccccc2)cccc1O

InChI 1/C18H20O4/c19-15-11-7-12-16(17(15)18(20)21)22-13-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,11-12,19H,2,5-6,10,13H2,(H,20,21)/f/h20H

InChI_3D 1S/C18H20O4/c19-15-11-7-12-16(17(15)18(20)21)22-13-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,11-12,19H,2,5-6,10,13H2,(H,20,21)

AuxInfo 1/1/N:1,16,2,3,15,17,4,5,6,14,7,8,18,10,11,12,9,13,20,19,21,22/E:(3,4)(8,9)(20,21)/F:1,16,2,3,15,17,4,5,6,14,7,8,18,10,11,12,9,13,20,21,19,22/E:(3,4)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;s10;s14;s15;s16;s17;d13;s11;s13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;2.61,8.5156,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,9.5156,0;1.7395,8.013,0;.872,9.5155,0;0,2.0104,0;1.7425,10.0181,0;.866,8.5104,0;.0074,10.0181,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;.0104,11.0181,0;1.7439,11.0181,0;-.8601,9.5206,0;0,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,8.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,9.7656,0;1.7409,7.513,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;1.3113,11.2688,0;-1.2924,9.7719,0;

Duplicates CHEMBL101353

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101353.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101353.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101353.sdf

Formula	C₁₈H₂₀O₄
MW	300.35
InChIKey	LRDPYBIQUXZLPS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	3.8822
PSA	66.76
MR	85.6313
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.39771
PM7_Total_Energy_ev	-3662.06133
PM7_Electronic_Energy_ev	-24990.03154
PM7_Dipole_Debye	4.23105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	345.78
PM7_COSMO_Volue_cubic_ang	375.35
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	8.975
PM7_Global_Hardness_ev	4.4875
PM7_Global_Softness_ev	0.22284122562674094
PM7_Chemical_Potential_ev	-5.0485
PM7_Electronigativity_ev	5.0485
PM7_Back_Donation_Energy_ev	-1.121875
PM7_Electrophilicity_ev	2.839816406685237
OPENEYE_Name	2-hydroxy-6-(5-phenylpentoxy)benzoic acid
SMILES	c1ccc(cc1)CCCCCOc2cccc(c2C(=O)O)O
Canonical_SMILES	OC(=O)c1c(OCCCCCc2ccccc2)cccc1O
InChI	1/C18H20O4/c19-15-11-7-12-16(17(15)18(20)21)22-13-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,11-12,19H,2,5-6,10,13H2,(H,20,21)/f/h20H
InChI_3D	1S/C18H20O4/c19-15-11-7-12-16(17(15)18(20)21)22-13-6-2-5-10-14-8-3-1-4-9-14/h1,3-4,7-9,11-12,19H,2,5-6,10,13H2,(H,20,21)
AuxInfo	1/1/N:1,16,2,3,15,17,4,5,6,14,7,8,18,10,11,12,9,13,20,19,21,22/E:(3,4)(8,9)(20,21)/F:1,16,2,3,15,17,4,5,6,14,7,8,18,10,11,12,9,13,20,21,19,22/E:(3,4)(8,9)/rA:42nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;s10;s14;s15;s16;s17;d13;s11;s13;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;2.61,8.5156,0;-.8675,1.5027,0;.8675,1.5027,0;2.6071,9.5156,0;1.7395,8.013,0;.872,9.5155,0;0,2.0104,0;1.7425,10.0181,0;.866,8.5104,0;.0074,10.0181,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;0,6.0104,0;0,7.0104,0;.0104,11.0181,0;1.7439,11.0181,0;-.8601,9.5206,0;0,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;3.0434,8.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0401,9.7656,0;1.7409,7.513,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;-.5,7.0104,0;.5,7.0104,0;1.3113,11.2688,0;-1.2924,9.7719,0;
Duplicates	CHEMBL101353
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101353.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101353.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101353.sdf