CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104147_s0 (4287)

Formula C₁₉H₂₂O₄

MW 314.38

InChIKey PVMHBPAKBFFGLR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.3391

PSA 55.76

MR 90.8278

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.865

PM7_Total_Energy_ev -3812.07452

PM7_Electronic_Energy_ev -27361.06216

PM7_Dipole_Debye 2.58924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 362.82

PM7_COSMO_Volue_cubic_ang 388.54

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 2.4591737111007896

OPENEYE_Name (2~{S})-2-[4-(3,5-diethoxyphenyl)phenyl]propanoic acid

SMILES c1cc(ccc1c2cc(cc(c2)OCC)OCC)C(C(=O)O)C

Canonical_SMILES CCOc1cc(OCC)cc(c1)c1ccc(cc1)[C@@H](C(=O)O)C

InChI 1/C19H22O4/c1-4-22-17-10-16(11-18(12-17)23-5-2)15-8-6-14(7-9-15)13(3)19(20)21/h6-13H,4-5H2,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H22O4/c1-4-22-17-10-16(11-18(12-17)23-5-2)15-8-6-14(7-9-15)13(3)19(20)21/h6-13H,4-5H2,1-3H3,(H,20,21)/t13-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,3,4,1,2,5,6,7,19,10,8,9,11,12,13,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(20,21)(22,23)/F:14,15,16,17,18,3,4,1,2,5,6,7,19,10,8,9,11,12,13,21,20,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(22,23)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;;;;;s14;s15;s10s13s16;d13;s13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;0,4.7604,0;-1.743,-4.9988,0;1.7367,-5.0103,0;-1,3.7604,0;-1.7401,-3.9988,0;1.7381,-4.0103,0;0,3.7604,0;-.866,5.2604,0;.866,5.2604,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-1.243,-5.0002,0;-2.243,-4.9973,0;-1.7444,-5.4988,0;1.2367,-5.0095,0;2.2367,-5.011,0;1.7359,-5.5103,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;-2.2401,-3.9973,0;-1.2401,-4.0002,0;2.2381,-4.011,0;1.2381,-4.0095,0;.5,3.7604,0;.866,5.7604,0;

Duplicates CHEMBL104147_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104147_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104147_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104147_s0.sdf

Formula	C₁₉H₂₂O₄
MW	314.38
InChIKey	PVMHBPAKBFFGLR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.3391
PSA	55.76
MR	90.8278
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.865
PM7_Total_Energy_ev	-3812.07452
PM7_Electronic_Energy_ev	-27361.06216
PM7_Dipole_Debye	2.58924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	362.82
PM7_COSMO_Volue_cubic_ang	388.54
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	2.4591737111007896
OPENEYE_Name	(2~{S})-2-[4-(3,5-diethoxyphenyl)phenyl]propanoic acid
SMILES	c1cc(ccc1c2cc(cc(c2)OCC)OCC)C(C(=O)O)C
Canonical_SMILES	CCOc1cc(OCC)cc(c1)c1ccc(cc1)[C@@H](C(=O)O)C
InChI	1/C19H22O4/c1-4-22-17-10-16(11-18(12-17)23-5-2)15-8-6-14(7-9-15)13(3)19(20)21/h6-13H,4-5H2,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H22O4/c1-4-22-17-10-16(11-18(12-17)23-5-2)15-8-6-14(7-9-15)13(3)19(20)21/h6-13H,4-5H2,1-3H3,(H,20,21)/t13-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,3,4,1,2,5,6,7,19,10,8,9,11,12,13,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(20,21)(22,23)/F:14,15,16,17,18,3,4,1,2,5,6,7,19,10,8,9,11,12,13,21,20,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)(17,18)(22,23)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6s8;s3d4;s5d7;d6s7;;;;;s14;s15;s10s13s16;d13;s13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,-1.5013,0;.8698,-1.5039,0;.0001,-3.0052,0;;0,-1,0;0,2.0104,0;-.8697,-2.5013,0;.8743,-2.509,0;0,4.7604,0;-1.743,-4.9988,0;1.7367,-5.0103,0;-1,3.7604,0;-1.7401,-3.9988,0;1.7381,-4.0103,0;0,3.7604,0;-.866,5.2604,0;.866,5.2604,0;-1.7372,-2.9988,0;1.7396,-3.0103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,-1.2506,0;1.3024,-1.2532,0;-.0021,-3.5052,0;-1.243,-5.0002,0;-2.243,-4.9973,0;-1.7444,-5.4988,0;1.2367,-5.0095,0;2.2367,-5.011,0;1.7359,-5.5103,0;-1,3.2604,0;-1.5,3.7604,0;-1,4.2604,0;-2.2401,-3.9973,0;-1.2401,-4.0002,0;2.2381,-4.011,0;1.2381,-4.0095,0;.5,3.7604,0;.866,5.7604,0;
Duplicates	CHEMBL104147_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104147_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104147_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104147_s0.sdf