CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15230 (12325)

Formula C₁₅H₁₆F₅NO₂S₂

MW 401.42

InChIKey YUBJPYNSGLJZPQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 5.2429

PSA 97.63

MR 89.265

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.78604

PM7_Total_Energy_ev -5517.45869

PM7_Electronic_Energy_ev -38436.76632

PM7_Dipole_Debye 6.55614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -1.813

PM7_COSMO_Area_square_ang 347.02

PM7_COSMO_Volue_cubic_ang 426.08

PM7_Electron_Affinity_ev 1.813

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -5.709

PM7_Electronigativity_ev 5.709

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 4.182838937371663

OPENEYE_Name ~{S}3,~{S}5-dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioate

SMILES c1(c(c(c(nc1C(F)F)C(F)(F)F)C(=O)SC)CC(C)C)C(=O)SC

Canonical_SMILES CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F

InChI 1/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

InChI_3D 1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3

AuxInfo 1/0/N:8,9,10,11,12,14,3,1,2,4,5,13,6,7,15,19,20,21,22,23,16,17,18,24,25/E:(1,2)(16,17)(18,19,20)/rA:41nCCCCCCCCCCCCCCCNOOFFFFFSSHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s1;s2;;;;;s3;s4;s8s9s12;s5;d4s5;d6;d7;s13;s13;s15;s15;s15;s6s10;s7s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;2.3818,-.3797,0;-1,-2,0;0,-3,0;-4.1138,-.3822,0;3.2456,-1.881,0;0,-1,0;-1.735,2.0001,0;0,-2,0;1.735,2.0001,0;0,2.0104,0;-2.3803,-1.3797,0;3.2485,.119,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-3.2485,.119,0;2.3803,-1.3797,0;-1,-1.5,0;-1,-2.5,0;-1.5,-2,0;-.5,-3,0;.5,-3,0;0,-3.5,0;-4.3644,.0504,0;-3.8632,-.8149,0;-4.5465,-.6328,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6783,-2.1316,0;.5,-1,0;-.5,-1,0;-1.9837,1.5664,0;.5,-2,0;

Duplicates DB15230

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15230.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15230.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15230.sdf

Formula	C₁₅H₁₆F₅NO₂S₂
MW	401.42
InChIKey	YUBJPYNSGLJZPQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	5.2429
PSA	97.63
MR	89.265
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.78604
PM7_Total_Energy_ev	-5517.45869
PM7_Electronic_Energy_ev	-38436.76632
PM7_Dipole_Debye	6.55614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-1.813
PM7_COSMO_Area_square_ang	347.02
PM7_COSMO_Volue_cubic_ang	426.08
PM7_Electron_Affinity_ev	1.813
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-5.709
PM7_Electronigativity_ev	5.709
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	4.182838937371663
OPENEYE_Name	~{S}3,~{S}5-dimethyl 2-(difluoromethyl)-4-isobutyl-6-(trifluoromethyl)pyridine-3,5-dicarbothioate
SMILES	c1(c(c(c(nc1C(F)F)C(F)(F)F)C(=O)SC)CC(C)C)C(=O)SC
Canonical_SMILES	CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F
InChI	1/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
InChI_3D	1S/C15H16F5NO2S2/c1-6(2)5-7-8(13(22)24-3)10(12(16)17)21-11(15(18,19)20)9(7)14(23)25-4/h6,12H,5H2,1-4H3
AuxInfo	1/0/N:8,9,10,11,12,14,3,1,2,4,5,13,6,7,15,19,20,21,22,23,16,17,18,24,25/E:(1,2)(16,17)(18,19,20)/rA:41nCCCCCCCCCCCCCCCNOOFFFFFSSHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;s1;s2;;;;;s3;s4;s8s9s12;s5;d4s5;d6;d7;s13;s13;s15;s15;s15;s6s10;s7s11;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.3818,-.3797,0;2.3818,-.3797,0;-1,-2,0;0,-3,0;-4.1138,-.3822,0;3.2456,-1.881,0;0,-1,0;-1.735,2.0001,0;0,-2,0;1.735,2.0001,0;0,2.0104,0;-2.3803,-1.3797,0;3.2485,.119,0;-1.2376,2.8676,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.2324,1.1326,0;2.6025,2.4976,0;-3.2485,.119,0;2.3803,-1.3797,0;-1,-1.5,0;-1,-2.5,0;-1.5,-2,0;-.5,-3,0;.5,-3,0;0,-3.5,0;-4.3644,.0504,0;-3.8632,-.8149,0;-4.5465,-.6328,0;2.995,-2.3136,0;3.4963,-1.4483,0;3.6783,-2.1316,0;.5,-1,0;-.5,-1,0;-1.9837,1.5664,0;.5,-2,0;
Duplicates	DB15230
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15230.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15230.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15230.sdf