CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191127_s0_p7 (2533415)

Formula C₁₄H₁₃F₃NS

MW 284.32

InChIKey XODXRYYDGZJSCS-FJHTXSFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.545

PSA 44.85

MR 74.1124

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.55196

PM7_Total_Energy_ev -3648.36079

PM7_Electronic_Energy_ev -23095.41283

PM7_Dipole_Debye 7.07436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.355

PM7_LUMO_Energy_ev -4.309

PM7_COSMO_Area_square_ang 267.99

PM7_COSMO_Volue_cubic_ang 309.65

PM7_Electron_Affinity_ev 4.309

PM7_Ionization_Energy_ev 12.355

PM7_Energy_Gap_ev 8.046

PM7_Global_Hardness_ev 4.023

PM7_Global_Softness_ev 0.24857071836937608

PM7_Chemical_Potential_ev -8.332

PM7_Electronigativity_ev 8.332

PM7_Back_Donation_Energy_ev -1.00575

PM7_Electrophilicity_ev 8.62816604523987

OPENEYE_Name (4~{R})-4-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium

SMILES c1ccc(c(c1)C2c3ccsc3CC[NH2+]2)C(F)(F)F

Canonical_SMILES FC(c1ccccc1[C@H]1[NH2+]CCc2c1ccs2)(F)F

InChI 1/C14H12F3NS/c15-14(16,17)11-4-2-1-3-9(11)13-10-6-8-19-12(10)5-7-18-13/h1-4,6,8,13,18H,5,7H2/p+1/fC14H13F3NS/h18H/q+1

InChI_3D 1S/C14H12F3NS/c15-14(16,17)11-4-2-1-3-9(11)13-10-6-8-19-12(10)5-7-18-13/h1-4,6,8,13,18H,5,7H2/p+1/t13-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,5,12,6,7,8,9,10,13,14,16,17,18,15,19/E:(15,16,17)/F:m/E:m/rA:32cCCCCCCCCCCCCCCN+FFFSHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s9;s12s13;s14;s14;s14;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s15;s15;/rC:3.6219,-2.4315,0;3.2838,-3.3727,0;2.9804,-1.6644,0;2.2941,-3.5485,0;2.6938,-.3125,0;3.2858,.5023,0;1.9907,-1.8402,0;1.736,-.0012,0;1.6425,-2.7832,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;.6579,-2.9581,0;;.8329,-3.9427,0;.483,-1.9735,0;-.3266,-3.133,0;2.6938,1.3169,0;4.1142,-2.3441,0;3.6063,-3.7548,0;3.1514,-1.1946,0;2.1251,-4.0191,0;2.8483,-.788,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;

Duplicates CHEMBL5191127_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p7.sdf

Formula	C₁₄H₁₃F₃NS
MW	284.32
InChIKey	XODXRYYDGZJSCS-FJHTXSFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.545
PSA	44.85
MR	74.1124
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.55196
PM7_Total_Energy_ev	-3648.36079
PM7_Electronic_Energy_ev	-23095.41283
PM7_Dipole_Debye	7.07436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.355
PM7_LUMO_Energy_ev	-4.309
PM7_COSMO_Area_square_ang	267.99
PM7_COSMO_Volue_cubic_ang	309.65
PM7_Electron_Affinity_ev	4.309
PM7_Ionization_Energy_ev	12.355
PM7_Energy_Gap_ev	8.046
PM7_Global_Hardness_ev	4.023
PM7_Global_Softness_ev	0.24857071836937608
PM7_Chemical_Potential_ev	-8.332
PM7_Electronigativity_ev	8.332
PM7_Back_Donation_Energy_ev	-1.00575
PM7_Electrophilicity_ev	8.62816604523987
OPENEYE_Name	(4~{R})-4-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium
SMILES	c1ccc(c(c1)C2c3ccsc3CC[NH2+]2)C(F)(F)F
Canonical_SMILES	FC(c1ccccc1[C@H]1[NH2+]CCc2c1ccs2)(F)F
InChI	1/C14H12F3NS/c15-14(16,17)11-4-2-1-3-9(11)13-10-6-8-19-12(10)5-7-18-13/h1-4,6,8,13,18H,5,7H2/p+1/fC14H13F3NS/h18H/q+1
InChI_3D	1S/C14H12F3NS/c15-14(16,17)11-4-2-1-3-9(11)13-10-6-8-19-12(10)5-7-18-13/h1-4,6,8,13,18H,5,7H2/p+1/t13-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,5,12,6,7,8,9,10,13,14,16,17,18,15,19/E:(15,16,17)/F:m/E:m/rA:32cCCCCCCCCCCCCCCN+FFFSHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s10;s11;s7s8;s9;s12s13;s14;s14;s14;s6s10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s15;s15;/rC:3.6219,-2.4315,0;3.2838,-3.3727,0;2.9804,-1.6644,0;2.2941,-3.5485,0;2.6938,-.3125,0;3.2858,.5023,0;1.9907,-1.8402,0;1.736,-.0012,0;1.6425,-2.7832,0;1.736,1.0058,0;.868,1.5138,0;0,1.0058,0;.868,-.4978,0;.6579,-2.9581,0;;.8329,-3.9427,0;.483,-1.9735,0;-.3266,-3.133,0;2.6938,1.3169,0;4.1142,-2.3441,0;3.6063,-3.7548,0;3.1514,-1.1946,0;2.1251,-4.0191,0;2.8483,-.788,0;3.7858,.5023,0;.5459,1.8962,0;1.1901,1.8962,0;-.4922,.918,0;-.1729,1.475,0;.5468,-.881,0;-.1701,-.4702,0;-.4925,.0863,0;
Duplicates	CHEMBL5191127_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p7.sdf