CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107953_s0 (8512)

Formula C₁₉H₂₁FO₄

MW 332.37

InChIKey JMBMBPHJMMOLQL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

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 3.98

logP 4.4782

PSA 55.76

MR 90.7858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.98881

PM7_Total_Energy_ev -4264.20036

PM7_Electronic_Energy_ev -30172.12581

PM7_Dipole_Debye 3.66588

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 366.75

PM7_COSMO_Volue_cubic_ang 397.83

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.317

PM7_Global_Hardness_ev 4.1585

PM7_Global_Softness_ev 0.24047132379463748

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.039625

PM7_Electrophilicity_ev 2.6883145665504387

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

SMILES c1cc(cc(c1c2cc(cc(c2)OCC)OCC)F)C(C(=O)O)C

Canonical_SMILES CCOc1cc(OCC)cc(c1)c1ccc(cc1F)[C@@H](C(=O)O)C

InChI 1/C19H21FO4/c1-4-23-15-8-14(9-16(11-15)24-5-2)17-7-6-13(10-18(17)20)12(3)19(21)22/h6-12H,4-5H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H21FO4/c1-4-23-15-8-14(9-16(11-15)24-5-2)17-7-6-13(10-18(17)20)12(3)19(21)22/h6-12H,4-5H2,1-3H3,(H,21,22)/t12-/m0/s1

AuxInfo 1/1/N:14,15,16,17,18,2,1,3,4,5,6,19,9,8,10,11,7,12,13,24,20,21,22,23/E:(1,2)(4,5)(8,9)(15,16)(21,22)(23,24)/F:14,15,16,17,18,2,1,3,4,5,6,19,9,8,10,11,7,12,13,24,21,20,22,23/E:(1,2)(4,5)(8,9)(15,16)(23,24)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4s7;s2d5;s3d6;d4s6;s5d7;;;;;s14;s15;s9s13s16;d13;s13;s10s17;s11s18;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;/rC:-.8675,.4975,0;;-1.7394,3.0002,0;-2.6048,1.4962,0;.8675,1.5027,0;-3.4745,2.9975,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-2.6047,3.5014,0;-3.4789,1.9924,0;0,2.0104,0;3.2471,-.881,0;-4.3369,5.5013,0;-4.3412,-.5089,0;1.8805,-1.245,0;-3.4708,5.0014,0;-4.3427,.4911,0;2.3818,-.3797,0;3.2456,-1.881,0;4.1138,-.3822,0;-2.6048,4.5014,0;-4.3442,1.4911,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3068,3.2508,0;-2.6025,.9962,0;1.3012,1.7514,0;-3.9072,3.2481,0;-4.5869,5.0683,0;-4.0869,5.9343,0;-4.7699,5.7513,0;-3.8412,-.5082,0;-4.8412,-.5097,0;-4.3405,-1.0089,0;2.3132,-1.4956,0;1.6299,-1.6776,0;1.4479,-.9944,0;-3.2209,5.4344,0;-3.7208,4.5683,0;-4.8427,.4903,0;-3.8427,.4918,0;2.6324,.053,0;4.5465,-.6328,0;

Duplicates CHEMBL107953_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107953_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107953_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107953_s0.sdf

Formula	C₁₉H₂₁FO₄
MW	332.37
InChIKey	JMBMBPHJMMOLQL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
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	3.98
logP	4.4782
PSA	55.76
MR	90.7858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.98881
PM7_Total_Energy_ev	-4264.20036
PM7_Electronic_Energy_ev	-30172.12581
PM7_Dipole_Debye	3.66588
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	366.75
PM7_COSMO_Volue_cubic_ang	397.83
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.317
PM7_Global_Hardness_ev	4.1585
PM7_Global_Softness_ev	0.24047132379463748
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.039625
PM7_Electrophilicity_ev	2.6883145665504387
OPENEYE_Name	(2~{S})-2-[4-(3,5-diethoxyphenyl)-3-fluoro-phenyl]propanoic acid
SMILES	c1cc(cc(c1c2cc(cc(c2)OCC)OCC)F)C(C(=O)O)C
Canonical_SMILES	CCOc1cc(OCC)cc(c1)c1ccc(cc1F)[C@@H](C(=O)O)C
InChI	1/C19H21FO4/c1-4-23-15-8-14(9-16(11-15)24-5-2)17-7-6-13(10-18(17)20)12(3)19(21)22/h6-12H,4-5H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H21FO4/c1-4-23-15-8-14(9-16(11-15)24-5-2)17-7-6-13(10-18(17)20)12(3)19(21)22/h6-12H,4-5H2,1-3H3,(H,21,22)/t12-/m0/s1
AuxInfo	1/1/N:14,15,16,17,18,2,1,3,4,5,6,19,9,8,10,11,7,12,13,24,20,21,22,23/E:(1,2)(4,5)(8,9)(15,16)(21,22)(23,24)/F:14,15,16,17,18,2,1,3,4,5,6,19,9,8,10,11,7,12,13,24,21,20,22,23/E:(1,2)(4,5)(8,9)(15,16)(23,24)/rA:45cCCCCCCCCCCCCCCCCCCCOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4s7;s2d5;s3d6;d4s6;s5d7;;;;;s14;s15;s9s13s16;d13;s13;s10s17;s11s18;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s21;/rC:-.8675,.4975,0;;-1.7394,3.0002,0;-2.6048,1.4962,0;.8675,1.5027,0;-3.4745,2.9975,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-2.6047,3.5014,0;-3.4789,1.9924,0;0,2.0104,0;3.2471,-.881,0;-4.3369,5.5013,0;-4.3412,-.5089,0;1.8805,-1.245,0;-3.4708,5.0014,0;-4.3427,.4911,0;2.3818,-.3797,0;3.2456,-1.881,0;4.1138,-.3822,0;-2.6048,4.5014,0;-4.3442,1.4911,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3068,3.2508,0;-2.6025,.9962,0;1.3012,1.7514,0;-3.9072,3.2481,0;-4.5869,5.0683,0;-4.0869,5.9343,0;-4.7699,5.7513,0;-3.8412,-.5082,0;-4.8412,-.5097,0;-4.3405,-1.0089,0;2.3132,-1.4956,0;1.6299,-1.6776,0;1.4479,-.9944,0;-3.2209,5.4344,0;-3.7208,4.5683,0;-4.8427,.4903,0;-3.8427,.4918,0;2.6324,.053,0;4.5465,-.6328,0;
Duplicates	CHEMBL107953_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107953_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107953_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107953_s0.sdf