CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107269_p7 (7751)

Formula C₁₆H₂₃F₃NO₃S

MW 366.42

InChIKey LJGRLCSUSAVSHN-PVMIDYCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 4

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 4.45

logP 5.1241

PSA 56.19

MR 89.8937

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.33626

PM7_Total_Energy_ev -4916.24102

PM7_Electronic_Energy_ev -34379.15795

PM7_Dipole_Debye 21.20627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.979

PM7_LUMO_Energy_ev -3.785

PM7_COSMO_Area_square_ang 367.18

PM7_COSMO_Volue_cubic_ang 412.83

PM7_Electron_Affinity_ev 3.785

PM7_Ionization_Energy_ev 12.979

PM7_Energy_Gap_ev 9.194

PM7_Global_Hardness_ev 4.597

PM7_Global_Softness_ev 0.2175331738090059

PM7_Chemical_Potential_ev -8.382

PM7_Electronigativity_ev 8.382

PM7_Back_Donation_Energy_ev -1.14925

PM7_Electrophilicity_ev 7.641714596475962

OPENEYE_Name trifluoromethyl 3-[(1~{S},3~{S})-1-butylpiperidin-1-ium-3-yl]benzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)OC(F)(F)F)C2CCC[NH+](C2)CCCC

Canonical_SMILES CCCC[N@H+]1CCC[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/p+1/fC16H23F3NO3S/h20H/q+1

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/p+1/t14-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:24.6/rA:47cCCCCCCCCCCCCCCCCN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;

Duplicates CHEMBL107269_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p7.sdf

Formula	C₁₆H₂₃F₃NO₃S
MW	366.42
InChIKey	LJGRLCSUSAVSHN-PVMIDYCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	4
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	4.45
logP	5.1241
PSA	56.19
MR	89.8937
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.33626
PM7_Total_Energy_ev	-4916.24102
PM7_Electronic_Energy_ev	-34379.15795
PM7_Dipole_Debye	21.20627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.979
PM7_LUMO_Energy_ev	-3.785
PM7_COSMO_Area_square_ang	367.18
PM7_COSMO_Volue_cubic_ang	412.83
PM7_Electron_Affinity_ev	3.785
PM7_Ionization_Energy_ev	12.979
PM7_Energy_Gap_ev	9.194
PM7_Global_Hardness_ev	4.597
PM7_Global_Softness_ev	0.2175331738090059
PM7_Chemical_Potential_ev	-8.382
PM7_Electronigativity_ev	8.382
PM7_Back_Donation_Energy_ev	-1.14925
PM7_Electrophilicity_ev	7.641714596475962
OPENEYE_Name	trifluoromethyl 3-[(1~{S},3~{S})-1-butylpiperidin-1-ium-3-yl]benzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)OC(F)(F)F)C2CCC[NH+](C2)CCCC
Canonical_SMILES	CCCC[N@H+]1CCC[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/p+1/fC16H23F3NO3S/h20H/q+1
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/p+1/t14-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:24.6/rA:47cCCCCCCCCCCCCCCCCN+OOOFFFSHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-3.0604,5.6431,0;-2.4161,4.8783,0;-1.7718,4.1135,0;-1.1275,3.3488,0;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;-2.678,5.9652,0;-3.4428,5.321,0;-3.3825,6.0255,0;-2.7985,4.5562,0;-2.0337,5.2005,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-1.5099,3.0266,0;-.7451,3.6709,0;.3221,2.3928,0;
Duplicates	CHEMBL107269_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107269_p7.sdf