CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107269_p0 (7750)

Formula C₁₆H₂₂F₃NO₃S

MW 365.41

InChIKey LJGRLCSUSAVSHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.9099

PSA 54.99

MR 88.931

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.07372

PM7_Total_Energy_ev -4909.02095

PM7_Electronic_Energy_ev -34403.20547

PM7_Dipole_Debye 4.00368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 366.14

PM7_COSMO_Volue_cubic_ang 410.58

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.953

PM7_Global_Hardness_ev 3.9765

PM7_Global_Softness_ev 0.2514774299006664

PM7_Chemical_Potential_ev -4.8655

PM7_Electronigativity_ev 4.8655

PM7_Back_Donation_Energy_ev -0.994125

PM7_Electrophilicity_ev 2.9766239469382625

OPENEYE_Name trifluoromethyl 3-[(1~{S},3~{S})-1-butyl-3-piperidyl]benzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)OC(F)(F)F)C2CCCN(C2)CCCC

Canonical_SMILES CCCCN1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)OC(F)(F)F

InChI 1/C16H22F3NO3S/c1-2-3-9-20-10-5-7-14(12-20)13-6-4-8-15(11-13)24(21,22)23-16(17,18)19/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3

InChI_3D 1S/C16H22F3NO3S/c1-2-3-9-20-10-5-7-14(12-20)13-6-4-8-15(11-13)24(21,22)23-16(17,18)19/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3/t14-/m1/s1

AuxInfo 1/0/N:12,13,14,1,7,2,8,3,15,9,4,10,5,11,6,16,21,22,23,17,18,19,20,24/E:(17,18,19)(21,22)/CRV:24.6/rA:46cCCCCCCCCCCCCCCCCNOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;s5s8s10;;s12;s13;s14;;s9s10s15;;;s16;s16;s16;s16;s6d18d19s20;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.9198,1.9156,0;2.9355,1.7386,0;4.5663,1.1459,0;3.2377,.03,0;2.5912,.7997,0;4.2285,.1992,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;6.158,-2.098,0;0,2.0104,0;5.6374,.0766,0;4.1059,-1.2097,0;5.5148,-1.3323,0;6.9237,-1.4549,0;5.3923,-2.7412,0;6.8011,-2.8638,0;4.8717,-.5666,0;4.0899,2.3858,0;2.6139,2.1215,0;5.0584,1.2344,0;3.0655,-.4394,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL107269_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p0.sdf

Formula	C₁₆H₂₂F₃NO₃S
MW	365.41
InChIKey	LJGRLCSUSAVSHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.9099
PSA	54.99
MR	88.931
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.07372
PM7_Total_Energy_ev	-4909.02095
PM7_Electronic_Energy_ev	-34403.20547
PM7_Dipole_Debye	4.00368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	366.14
PM7_COSMO_Volue_cubic_ang	410.58
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.953
PM7_Global_Hardness_ev	3.9765
PM7_Global_Softness_ev	0.2514774299006664
PM7_Chemical_Potential_ev	-4.8655
PM7_Electronigativity_ev	4.8655
PM7_Back_Donation_Energy_ev	-0.994125
PM7_Electrophilicity_ev	2.9766239469382625
OPENEYE_Name	trifluoromethyl 3-[(1~{S},3~{S})-1-butyl-3-piperidyl]benzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)OC(F)(F)F)C2CCCN(C2)CCCC
Canonical_SMILES	CCCCN1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)OC(F)(F)F
InChI	1/C16H22F3NO3S/c1-2-3-9-20-10-5-7-14(12-20)13-6-4-8-15(11-13)24(21,22)23-16(17,18)19/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3
InChI_3D	1S/C16H22F3NO3S/c1-2-3-9-20-10-5-7-14(12-20)13-6-4-8-15(11-13)24(21,22)23-16(17,18)19/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3/t14-/m1/s1
AuxInfo	1/0/N:12,13,14,1,7,2,8,3,15,9,4,10,5,11,6,16,21,22,23,17,18,19,20,24/E:(17,18,19)(21,22)/CRV:24.6/rA:46cCCCCCCCCCCCCCCCCNOOOFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;s5s8s10;;s12;s13;s14;;s9s10s15;;;s16;s16;s16;s16;s6d18d19s20;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;/rC:3.9198,1.9156,0;2.9355,1.7386,0;4.5663,1.1459,0;3.2377,.03,0;2.5912,.7997,0;4.2285,.1992,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,6.0104,0;0,5.0104,0;0,4.0104,0;0,3.0104,0;6.158,-2.098,0;0,2.0104,0;5.6374,.0766,0;4.1059,-1.2097,0;5.5148,-1.3323,0;6.9237,-1.4549,0;5.3923,-2.7412,0;6.8011,-2.8638,0;4.8717,-.5666,0;4.0899,2.3858,0;2.6139,2.1215,0;5.0584,1.2344,0;3.0655,-.4394,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.5,6.0104,0;.5,6.0104,0;0,6.5104,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL107269_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p0.sdf