CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192157 (2534523)

Formula C₁₄H₁₃F₆NO₃

MW 357.26

InChIKey ISWIGCDQVGGYGK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 3.4691

PSA 49.77

MR 73.5588

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.1989

PM7_Total_Energy_ev -5762.0739

PM7_Electronic_Energy_ev -34665.08852

PM7_Dipole_Debye 6.93465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.732

PM7_LUMO_Energy_ev -1.054

PM7_COSMO_Area_square_ang 335.84

PM7_COSMO_Volue_cubic_ang 365.13

PM7_Electron_Affinity_ev 1.054

PM7_Ionization_Energy_ev 8.732

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.118188200052097

OPENEYE_Name 2-[(3~{R})-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid

SMILES c1c(cc(cc1C(F)(F)F)N2CCC(C2)OCC(=O)O)C(F)(F)F

Canonical_SMILES OC(=O)CO[C@@H]1CCN(C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C14H13F6NO3/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-2-1-11(6-21)24-7-12(22)23/h3-5,11H,1-2,6-7H2,(H,22,23)/f/h22H

InChI_3D 1S/C14H13F6NO3/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-2-1-11(6-21)24-7-12(22)23/h3-5,11H,1-2,6-7H2,(H,22,23)/t11-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,10,12,4,5,6,11,7,13,14,19,20,21,22,23,24,15,16,17,18/E:(4,5)(8,9)(13,14)(15,16,17,18,19,20)(22,23)/F:8,9,1,2,3,10,12,4,5,6,11,7,13,14,19,20,21,22,23,24,15,17,16,18/E:(4,5)(8,9)(13,14)(15,16,17,18,19,20)/rA:37cCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;s8s10;s7;s4;s5;s6s9s10;d7;s7;s11s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s17;/rC:.4962,4.553,0;1.366,3.0516,0;-.369,3.049,0;1.3645,4.0568,0;-.3705,4.0542,0;.4993,2.5426,0;4.6683,-.7856,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6905,-.5761,0;2.229,4.5594,0;-1.2366,4.5541,0;.5008,1.5426,0;4.9758,-1.7371,0;5.3386,-.0435,0;2.7127,-.3666,0;1.7264,5.4239,0;2.7316,3.6949,0;3.0935,5.062,0;-1.7365,3.688,0;-.7367,5.4202,0;-2.1027,5.054,0;.4954,5.053,0;1.8001,2.8036,0;-.8024,2.7996,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.5857,-1.065,0;3.7952,-.0872,0;5.8275,-.1482,0;

Duplicates CHEMBL5192157;CHEMBL5197485;CHEMBL5205078_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192157.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192157.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192157.sdf

Formula	C₁₄H₁₃F₆NO₃
MW	357.26
InChIKey	ISWIGCDQVGGYGK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	3.4691
PSA	49.77
MR	73.5588
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.1989
PM7_Total_Energy_ev	-5762.0739
PM7_Electronic_Energy_ev	-34665.08852
PM7_Dipole_Debye	6.93465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.732
PM7_LUMO_Energy_ev	-1.054
PM7_COSMO_Area_square_ang	335.84
PM7_COSMO_Volue_cubic_ang	365.13
PM7_Electron_Affinity_ev	1.054
PM7_Ionization_Energy_ev	8.732
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.118188200052097
OPENEYE_Name	2-[(3~{R})-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
SMILES	c1c(cc(cc1C(F)(F)F)N2CCC(C2)OCC(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)CO[C@@H]1CCN(C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C14H13F6NO3/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-2-1-11(6-21)24-7-12(22)23/h3-5,11H,1-2,6-7H2,(H,22,23)/f/h22H
InChI_3D	1S/C14H13F6NO3/c15-13(16,17)8-3-9(14(18,19)20)5-10(4-8)21-2-1-11(6-21)24-7-12(22)23/h3-5,11H,1-2,6-7H2,(H,22,23)/t11-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,10,12,4,5,6,11,7,13,14,19,20,21,22,23,24,15,16,17,18/E:(4,5)(8,9)(13,14)(15,16,17,18,19,20)(22,23)/F:8,9,1,2,3,10,12,4,5,6,11,7,13,14,19,20,21,22,23,24,15,17,16,18/E:(4,5)(8,9)(13,14)(15,16,17,18,19,20)/rA:37cCCCCCCCCCCCCCCNOOOFFFFFFHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;s8s10;s7;s4;s5;s6s9s10;d7;s7;s11s12;s13;s13;s13;s14;s14;s14;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s12;s17;/rC:.4962,4.553,0;1.366,3.0516,0;-.369,3.049,0;1.3645,4.0568,0;-.3705,4.0542,0;.4993,2.5426,0;4.6683,-.7856,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6905,-.5761,0;2.229,4.5594,0;-1.2366,4.5541,0;.5008,1.5426,0;4.9758,-1.7371,0;5.3386,-.0435,0;2.7127,-.3666,0;1.7264,5.4239,0;2.7316,3.6949,0;3.0935,5.062,0;-1.7365,3.688,0;-.7367,5.4202,0;-2.1027,5.054,0;.4954,5.053,0;1.8001,2.8036,0;-.8024,2.7996,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.5857,-1.065,0;3.7952,-.0872,0;5.8275,-.1482,0;
Duplicates	CHEMBL5192157;CHEMBL5197485;CHEMBL5205078_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192157.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192157.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192157.sdf