CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191127_s0_p0 (2533414)

Formula C₁₄H₁₂F₃NS

MW 283.32

InChIKey XODXRYYDGZJSCS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.3308

PSA 40.27

MR 73.1497

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.84025

PM7_Total_Energy_ev -3641.43402

PM7_Electronic_Energy_ev -22648.74586

PM7_Dipole_Debye 4.12427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 266.81

PM7_COSMO_Volue_cubic_ang 309.75

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 2.75690844738084

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

SMILES c1ccc(c(c1)C2c3ccsc3CCN2)C(F)(F)F

Canonical_SMILES FC(c1ccccc1[C@H]1NCCc2c1ccs2)(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

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/t13-/m1/s1

AuxInfo 1/0/N:1,2,3,4,11,5,12,6,7,8,9,10,13,14,16,17,18,15,19/E:(15,16,17)/rA:31cCCCCCCCCCCCCCCNFFFSHHHHHHHHHHHH/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;/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;-.4327,-.2506,0;

Duplicates CHEMBL5191127_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p0.sdf

Formula	C₁₄H₁₂F₃NS
MW	283.32
InChIKey	XODXRYYDGZJSCS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.3308
PSA	40.27
MR	73.1497
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.84025
PM7_Total_Energy_ev	-3641.43402
PM7_Electronic_Energy_ev	-22648.74586
PM7_Dipole_Debye	4.12427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	266.81
PM7_COSMO_Volue_cubic_ang	309.75
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	2.75690844738084
OPENEYE_Name	(4~{R})-4-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
SMILES	c1ccc(c(c1)C2c3ccsc3CCN2)C(F)(F)F
Canonical_SMILES	FC(c1ccccc1[C@H]1NCCc2c1ccs2)(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
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/t13-/m1/s1
AuxInfo	1/0/N:1,2,3,4,11,5,12,6,7,8,9,10,13,14,16,17,18,15,19/E:(15,16,17)/rA:31cCCCCCCCCCCCCCCNFFFSHHHHHHHHHHHH/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;/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;-.4327,-.2506,0;
Duplicates	CHEMBL5191127_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191127_s0_p0.sdf