CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195905_s0 (2538650)

Formula C₁₄H₁₃F₆NO₂

MW 341.26

InChIKey BDEIXJKRMYWOCQ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.0902

PSA 40.54

MR 72.4738

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -380.27307

PM7_Total_Energy_ev -5467.57996

PM7_Electronic_Energy_ev -32399.05614

PM7_Dipole_Debye 7.67108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.68

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 319.31

PM7_COSMO_Volue_cubic_ang 351.67

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.68

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 3.0522637405574367

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

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

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

InChI 1/C14H13F6NO2/c15-13(16,17)9-4-10(14(18,19)20)6-11(5-9)21-2-1-8(7-21)3-12(22)23/h4-6,8H,1-3,7H2,(H,22,23)/f/h22H

InChI_3D 1S/C14H13F6NO2/c15-13(16,17)9-4-10(14(18,19)20)6-11(5-9)21-2-1-8(7-21)3-12(22)23/h4-6,8H,1-3,7H2,(H,22,23)/t8-/m1/s1

AuxInfo 1/1/N:8,9,12,1,2,3,10,11,4,5,6,7,13,14,18,19,20,21,22,23,15,16,17/E:(5,6)(9,10)(13,14)(15,16,17,18,19,20)(22,23)/F:8,9,12,1,2,3,10,11,4,5,6,7,13,14,18,19,20,21,22,23,15,17,16/E:(5,6)(9,10)(13,14)(15,16,17,18,19,20)/rA:36cCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;s8s10;s7s11;s4;s5;s6s9s10;d7;s7;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;3.6905,-.5761,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;2.229,4.5594,0;-1.2366,4.5541,0;.5008,1.5426,0;3.998,-1.5276,0;4.3608,.166,0;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;2.6079,-.8555,0;2.8174,.1223,0;4.8497,.0612,0;

Duplicates CHEMBL5195905_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195905_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195905_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195905_s0.sdf

Formula	C₁₄H₁₃F₆NO₂
MW	341.26
InChIKey	BDEIXJKRMYWOCQ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.0902
PSA	40.54
MR	72.4738
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-380.27307
PM7_Total_Energy_ev	-5467.57996
PM7_Electronic_Energy_ev	-32399.05614
PM7_Dipole_Debye	7.67108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.68
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	319.31
PM7_COSMO_Volue_cubic_ang	351.67
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.68
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	3.0522637405574367
OPENEYE_Name	2-[(3~{R})-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidin-3-yl]acetic acid
SMILES	c1c(cc(cc1C(F)(F)F)N2CCC(C2)CC(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)C[C@H]1CCN(C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C14H13F6NO2/c15-13(16,17)9-4-10(14(18,19)20)6-11(5-9)21-2-1-8(7-21)3-12(22)23/h4-6,8H,1-3,7H2,(H,22,23)/f/h22H
InChI_3D	1S/C14H13F6NO2/c15-13(16,17)9-4-10(14(18,19)20)6-11(5-9)21-2-1-8(7-21)3-12(22)23/h4-6,8H,1-3,7H2,(H,22,23)/t8-/m1/s1
AuxInfo	1/1/N:8,9,12,1,2,3,10,11,4,5,6,7,13,14,18,19,20,21,22,23,15,16,17/E:(5,6)(9,10)(13,14)(15,16,17,18,19,20)(22,23)/F:8,9,12,1,2,3,10,11,4,5,6,7,13,14,18,19,20,21,22,23,15,17,16/E:(5,6)(9,10)(13,14)(15,16,17,18,19,20)/rA:36cCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s8;;s8s10;s7s11;s4;s5;s6s9s10;d7;s7;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;3.6905,-.5761,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.7127,-.3666,0;2.229,4.5594,0;-1.2366,4.5541,0;.5008,1.5426,0;3.998,-1.5276,0;4.3608,.166,0;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;2.6079,-.8555,0;2.8174,.1223,0;4.8497,.0612,0;
Duplicates	CHEMBL5195905_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195905_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195905_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195905_s0.sdf