CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15229 (12324)

Formula C₁₉H₂₀F₃N₃O₃S

MW 427.44

InChIKey BLFJGFDZMABYMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.9006

PSA 78.96

MR 107.751

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.48274

PM7_Total_Energy_ev -5622.25934

PM7_Electronic_Energy_ev -43307.95628

PM7_Dipole_Debye 2.41255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 388.9

PM7_COSMO_Volue_cubic_ang 471.65

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -5.542

PM7_Electronigativity_ev 5.542

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 3.803091134224864

OPENEYE_Name (2-methyl-3-pyridyl)-[(2~{S},4~{R})-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-piperazin-1-yl]methanone

SMILES c1cc(c(nc1)C)C(=O)N2CCN(CC2C)S(=O)(=O)c3ccc(cc3)C(F)(F)F

Canonical_SMILES C[C@H]1CN(CCN1C(=O)c1cccnc1C)S(=O)(=O)c1ccc(cc1)C(F)(F)F

InChI 1/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3

InChI_3D 1S/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:18,17,1,2,3,4,5,6,7,14,13,15,16,11,9,10,8,12,19,26,27,28,20,22,21,23,24,25,29/E:(5,6)(7,8)(20,21,22)(27,28)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;;s13;;s15;s11;s16;s9;d7s11;s12s13s16;s14s15;d12;;;s19;s19;s19;s10s22d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;;1.5048,-6.9015,0;3.2398,-6.904,0;1.5063,-5.8963,0;3.2413,-5.8988,0;-.8675,1.5027,0;.8675,.4975,0;2.3716,-7.4003,0;2.3745,-5.3899,0;.8675,1.5027,0;2.3818,-.3797,0;1.5122,-1.8859,0;1.5107,-2.891,0;3.2455,-2.8936,0;3.247,-1.8885,0;2.3856,2.3732,0;3.594,-.9506,0;2.3701,-8.4003,0;0,2.0104,0;2.3803,-1.3797,0;2.3774,-3.3899,0;3.2485,.119,0;1.376,-4.3884,0;3.376,-4.3913,0;3.3701,-8.4017,0;1.3701,-8.3988,0;2.3687,-9.4003,0;2.376,-4.3899,0;-1.3001,.2469,0;0,-.5,0;1.0718,-7.1515,0;3.6721,-7.1553,0;1.0729,-5.647,0;3.6754,-5.6508,0;-1.3012,1.7514,0;1.0198,-1.973,0;1.3401,-1.4165,0;1.3399,-3.3609,0;1.0184,-2.804,0;3.7381,-2.8079,0;3.415,-3.364,0;3.7391,-1.9769,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.0629,-1.1241,0;3.1251,-.7771,0;3.7675,-.4817,0;

Duplicates DB15229

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15229.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15229.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15229.sdf

Formula	C₁₉H₂₀F₃N₃O₃S
MW	427.44
InChIKey	BLFJGFDZMABYMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.9006
PSA	78.96
MR	107.751
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.48274
PM7_Total_Energy_ev	-5622.25934
PM7_Electronic_Energy_ev	-43307.95628
PM7_Dipole_Debye	2.41255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	388.9
PM7_COSMO_Volue_cubic_ang	471.65
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-5.542
PM7_Electronigativity_ev	5.542
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	3.803091134224864
OPENEYE_Name	(2-methyl-3-pyridyl)-[(2~{S},4~{R})-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonyl-piperazin-1-yl]methanone
SMILES	c1cc(c(nc1)C)C(=O)N2CCN(CC2C)S(=O)(=O)c3ccc(cc3)C(F)(F)F
Canonical_SMILES	C[C@H]1CN(CCN1C(=O)c1cccnc1C)S(=O)(=O)c1ccc(cc1)C(F)(F)F
InChI	1/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3
InChI_3D	1S/C19H20F3N3O3S/c1-13-12-24(10-11-25(13)18(26)17-4-3-9-23-14(17)2)29(27,28)16-7-5-15(6-8-16)19(20,21)22/h3-9,13H,10-12H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:18,17,1,2,3,4,5,6,7,14,13,15,16,11,9,10,8,12,19,26,27,28,20,22,21,23,24,25,29/E:(5,6)(7,8)(20,21,22)(27,28)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;s8;;s13;;s15;s11;s16;s9;d7s11;s12s13s16;s14s15;d12;;;s19;s19;s19;s10s22d24d25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;/rC:-.8675,.4975,0;;1.5048,-6.9015,0;3.2398,-6.904,0;1.5063,-5.8963,0;3.2413,-5.8988,0;-.8675,1.5027,0;.8675,.4975,0;2.3716,-7.4003,0;2.3745,-5.3899,0;.8675,1.5027,0;2.3818,-.3797,0;1.5122,-1.8859,0;1.5107,-2.891,0;3.2455,-2.8936,0;3.247,-1.8885,0;2.3856,2.3732,0;3.594,-.9506,0;2.3701,-8.4003,0;0,2.0104,0;2.3803,-1.3797,0;2.3774,-3.3899,0;3.2485,.119,0;1.376,-4.3884,0;3.376,-4.3913,0;3.3701,-8.4017,0;1.3701,-8.3988,0;2.3687,-9.4003,0;2.376,-4.3899,0;-1.3001,.2469,0;0,-.5,0;1.0718,-7.1515,0;3.6721,-7.1553,0;1.0729,-5.647,0;3.6754,-5.6508,0;-1.3012,1.7514,0;1.0198,-1.973,0;1.3401,-1.4165,0;1.3399,-3.3609,0;1.0184,-2.804,0;3.7381,-2.8079,0;3.415,-3.364,0;3.7391,-1.9769,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;4.0629,-1.1241,0;3.1251,-.7771,0;3.7675,-.4817,0;
Duplicates	DB15229
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15229.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15229.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15229.sdf