CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104424_p7 (4596)

Formula C₁₄H₁₉F₃NO₃S

MW 338.37

InChIKey SESJGPYJIIXZFS-AYDTVQGCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

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 3.46

logP 4.3439

PSA 56.19

MR 80.2797

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.65901

PM7_Total_Energy_ev -4616.30451

PM7_Electronic_Energy_ev -30467.9847

PM7_Dipole_Debye 23.40663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.011

PM7_LUMO_Energy_ev -3.853

PM7_COSMO_Area_square_ang 327.4

PM7_COSMO_Volue_cubic_ang 369.28

PM7_Electron_Affinity_ev 3.853

PM7_Ionization_Energy_ev 13.011

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -8.432

PM7_Electronigativity_ev 8.432

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 7.7635536143262724

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

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

Canonical_SMILES CC[N@H+]1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)OC(F)(F)F

InChI 1/C14H18F3NO3S/c1-2-18-8-4-6-12(10-18)11-5-3-7-13(9-11)22(19,20)21-14(15,16)17/h3,5,7,9,12H,2,4,6,8,10H2,1H3/p+1/fC14H19F3NO3S/h18H/q+1

InChI_3D 1S/C14H18F3NO3S/c1-2-18-8-4-6-12(10-18)11-5-3-7-13(9-11)22(19,20)21-14(15,16)17/h3,5,7,9,12H,2,4,6,8,10H2,1H3/p+1/t12-/m1/s1

AuxInfo 1/1/N:12,13,1,7,2,8,3,9,4,10,5,11,6,14,19,20,21,15,16,17,18,22/E:(15,16,17)(19,20)/F:m/E:m/CRV:22.6/rA:41cCCCCCCCCCCCCCCN+OOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;s5s8s10;;s12;;s9s10s13;;;s14;s14;s14;s14;s6d16d17s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;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;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL104424_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104424_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104424_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104424_p7.sdf

Formula	C₁₄H₁₉F₃NO₃S
MW	338.37
InChIKey	SESJGPYJIIXZFS-AYDTVQGCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
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	3.46
logP	4.3439
PSA	56.19
MR	80.2797
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.65901
PM7_Total_Energy_ev	-4616.30451
PM7_Electronic_Energy_ev	-30467.9847
PM7_Dipole_Debye	23.40663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.011
PM7_LUMO_Energy_ev	-3.853
PM7_COSMO_Area_square_ang	327.4
PM7_COSMO_Volue_cubic_ang	369.28
PM7_Electron_Affinity_ev	3.853
PM7_Ionization_Energy_ev	13.011
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-8.432
PM7_Electronigativity_ev	8.432
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	7.7635536143262724
OPENEYE_Name	trifluoromethyl 3-[(1~{S},3~{S})-1-ethylpiperidin-1-ium-3-yl]benzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)OC(F)(F)F)C2CCC[NH+](C2)CC
Canonical_SMILES	CC[N@H+]1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)OC(F)(F)F
InChI	1/C14H18F3NO3S/c1-2-18-8-4-6-12(10-18)11-5-3-7-13(9-11)22(19,20)21-14(15,16)17/h3,5,7,9,12H,2,4,6,8,10H2,1H3/p+1/fC14H19F3NO3S/h18H/q+1
InChI_3D	1S/C14H18F3NO3S/c1-2-18-8-4-6-12(10-18)11-5-3-7-13(9-11)22(19,20)21-14(15,16)17/h3,5,7,9,12H,2,4,6,8,10H2,1H3/p+1/t12-/m1/s1
AuxInfo	1/1/N:12,13,1,7,2,8,3,9,4,10,5,11,6,14,19,20,21,15,16,17,18,22/E:(15,16,17)(19,20)/F:m/E:m/CRV:22.6/rA:41cCCCCCCCCCCCCCCN+OOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;;s5s8s10;;s12;;s9s10s13;;;s14;s14;s14;s14;s6d16d17s18;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;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;-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;-2.1542,3.7914,0;-1.3894,4.4357,0;-2.094,4.4959,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL104424_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104424_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104424_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104424_p7.sdf