CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189895 (2532035)

Formula C₁₆H₁₇F₆NO₂

MW 369.31

InChIKey DMCFUMGIWXECOC-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 4.07

logP 4.8704

PSA 40.54

MR 82.0878

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.1768

PM7_Total_Energy_ev -5767.47778

PM7_Electronic_Energy_ev -36044.92021

PM7_Dipole_Debye 4.79334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.184

PM7_COSMO_Area_square_ang 354.79

PM7_COSMO_Volue_cubic_ang 397.71

PM7_Electron_Affinity_ev 1.184

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -5.0455

PM7_Electronigativity_ev 5.0455

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.2962670270620227

OPENEYE_Name 3-[1-[3,5-bis(trifluoromethyl)phenyl]-4-piperidyl]propanoic acid

SMILES c1c(cc(cc1C(F)(F)F)N2CCC(CC2)CCC(=O)O)C(F)(F)F

Canonical_SMILES OC(=O)CCC1CCN(CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI 1/C16H17F6NO2/c17-15(18,19)11-7-12(16(20,21)22)9-13(8-11)23-5-3-10(4-6-23)1-2-14(24)25/h7-10H,1-6H2,(H,24,25)/f/h24H

InChI_3D 1S/C16H17F6NO2/c17-15(18,19)11-7-12(16(20,21)22)9-13(8-11)23-5-3-10(4-6-23)1-2-14(24)25/h7-10H,1-6H2,(H,24,25)

AuxInfo 1/1/N:14,13,8,9,10,11,1,2,3,12,4,5,6,7,15,16,20,21,22,23,24,25,17,18,19/E:(3,4)(5,6)(8,9)(11,12)(15,16)(17,18,19,20,21,22)(24,25)/F:14,13,8,9,10,11,1,2,3,12,4,5,6,7,15,16,20,21,22,23,24,25,17,19,18/E:(3,4)(5,6)(8,9)(11,12)(15,16)(17,18,19,20,21,22)/rA:42nCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s8;s9;s8s9;s7;s12s13;s4;s5;s6s10s11;d7;s7;s15;s15;s15;s16;s16;s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s19;/rC:0,5.0208,0;.8675,3.5181,0;-.8675,3.5181,0;.8675,4.5233,0;-.8675,4.5233,0;0,3.0104,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;1.1236,-1.3417,0;1.7328,5.0246,0;-1.7328,5.0246,0;0,2.0104,0;2.0647,-3.8144,0;3.3926,-2.7023,0;1.2315,5.8899,0;2.2341,4.1593,0;2.5981,5.5258,0;-2.2341,4.1593,0;-1.2315,5.8899,0;-2.5981,5.5258,0;0,5.5208,0;1.3012,3.2694,0;-1.3012,3.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;3.7137,-3.0856,0;

Duplicates CHEMBL5189895

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189895.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189895.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189895.sdf

Formula	C₁₆H₁₇F₆NO₂
MW	369.31
InChIKey	DMCFUMGIWXECOC-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	4.07
logP	4.8704
PSA	40.54
MR	82.0878
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.1768
PM7_Total_Energy_ev	-5767.47778
PM7_Electronic_Energy_ev	-36044.92021
PM7_Dipole_Debye	4.79334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.184
PM7_COSMO_Area_square_ang	354.79
PM7_COSMO_Volue_cubic_ang	397.71
PM7_Electron_Affinity_ev	1.184
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-5.0455
PM7_Electronigativity_ev	5.0455
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.2962670270620227
OPENEYE_Name	3-[1-[3,5-bis(trifluoromethyl)phenyl]-4-piperidyl]propanoic acid
SMILES	c1c(cc(cc1C(F)(F)F)N2CCC(CC2)CCC(=O)O)C(F)(F)F
Canonical_SMILES	OC(=O)CCC1CCN(CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI	1/C16H17F6NO2/c17-15(18,19)11-7-12(16(20,21)22)9-13(8-11)23-5-3-10(4-6-23)1-2-14(24)25/h7-10H,1-6H2,(H,24,25)/f/h24H
InChI_3D	1S/C16H17F6NO2/c17-15(18,19)11-7-12(16(20,21)22)9-13(8-11)23-5-3-10(4-6-23)1-2-14(24)25/h7-10H,1-6H2,(H,24,25)
AuxInfo	1/1/N:14,13,8,9,10,11,1,2,3,12,4,5,6,7,15,16,20,21,22,23,24,25,17,18,19/E:(3,4)(5,6)(8,9)(11,12)(15,16)(17,18,19,20,21,22)(24,25)/F:14,13,8,9,10,11,1,2,3,12,4,5,6,7,15,16,20,21,22,23,24,25,17,19,18/E:(3,4)(5,6)(8,9)(11,12)(15,16)(17,18,19,20,21,22)/rA:42nCCCCCCCCCCCCCCCCNOOFFFFFFHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;s8;s9;s8s9;s7;s12s13;s4;s5;s6s10s11;d7;s7;s15;s15;s15;s16;s16;s16;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s14;s19;/rC:0,5.0208,0;.8675,3.5181,0;-.8675,3.5181,0;.8675,4.5233,0;-.8675,4.5233,0;0,3.0104,0;2.4077,-2.875,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7656,-2.1083,0;1.1236,-1.3417,0;1.7328,5.0246,0;-1.7328,5.0246,0;0,2.0104,0;2.0647,-3.8144,0;3.3926,-2.7023,0;1.2315,5.8899,0;2.2341,4.1593,0;2.5981,5.5258,0;-2.2341,4.1593,0;-1.2315,5.8899,0;-2.5981,5.5258,0;0,5.5208,0;1.3012,3.2694,0;-1.3012,3.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;3.7137,-3.0856,0;
Duplicates	CHEMBL5189895
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189895.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189895.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189895.sdf