CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12889 (10660)

Formula C₁₇H₂₄F₃N₃O₃S

MW 407.45

InChIKey WGEWUYACXPEFPO-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 4.8603

PSA 96.54

MR 96.5044

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.83129

PM7_Total_Energy_ev -5432.26756

PM7_Electronic_Energy_ev -38974.90738

PM7_Dipole_Debye 4.71495

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.042

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 394.78

PM7_COSMO_Volue_cubic_ang 460.94

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 10.042

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -5.5775

PM7_Electronigativity_ev 5.5775

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 3.4839854686975027

OPENEYE_Name 4-(~{tert}-butylsulfonylamino)-~{N}-[5-(trifluoromethyl)-2-pyridyl]cyclohexanecarboxamide

SMILES c1cc(ncc1C(F)(F)F)NC(=O)C2CCC(CC2)NS(=O)(=O)C(C)(C)C

Canonical_SMILES O=C([C@@H]1CC[C@H](CC1)NS(=O)(=O)C(C)(C)C)Nc1ccc(cn1)C(F)(F)F

InChI 1/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/f/h22H

InChI_3D 1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13-

AuxInfo 1/1/N:13,14,15,7,8,1,9,10,2,3,11,4,12,5,6,17,16,24,25,26,18,19,20,21,22,23,27/E:(1,2,3)(4,5)(7,8)(18,19,20)(25,26)/F:m/E:m/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s7;s8;s6s7s8;s9s10;;;;s4;s13s14s15;s3d5;s5s6;s12;d6;;;s16;s16;s16;s17s20d22d23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.5995,1.4976,0;-4.453,2.162,0;-2.825,2.7618,0;-4.8005,3.1052,0;-3.1725,3.705,0;-3.467,1.995,0;-4.162,3.8815,0;-5.7004,7.7475,0;-4.6945,6.7534,0;-6.6945,6.7416,0;1.7328,-.0038,0;-5.6945,6.7475,0;0,2.0104,0;-1.735,2.0001,0;-5.6827,4.7475,0;-2.5966,.4976,0;-4.6886,5.7534,0;-6.6886,5.7416,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-5.6886,5.7475,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.4501,1.662,0;-4.945,2.0727,0;-2.3927,3.013,0;-2.5029,2.3794,0;-5.2321,2.8526,0;-5.1249,3.4857,0;-3.1725,4.205,0;-2.6803,3.7928,0;-3.6358,1.5244,0;-3.9919,4.3517,0;-6.2003,7.7446,0;-5.2004,7.7504,0;-5.7033,8.2475,0;-4.6974,7.2534,0;-4.6915,6.2534,0;-4.1945,6.7563,0;-6.6915,6.2416,0;-6.6974,7.2416,0;-7.1944,6.7387,0;-1.7365,2.5001,0;-6.1142,4.495,0;

Duplicates DB12889

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12889.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12889.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12889.sdf

Formula	C₁₇H₂₄F₃N₃O₃S
MW	407.45
InChIKey	WGEWUYACXPEFPO-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	4.8603
PSA	96.54
MR	96.5044
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.83129
PM7_Total_Energy_ev	-5432.26756
PM7_Electronic_Energy_ev	-38974.90738
PM7_Dipole_Debye	4.71495
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.042
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	394.78
PM7_COSMO_Volue_cubic_ang	460.94
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	10.042
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-5.5775
PM7_Electronigativity_ev	5.5775
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	3.4839854686975027
OPENEYE_Name	4-(~{tert}-butylsulfonylamino)-~{N}-[5-(trifluoromethyl)-2-pyridyl]cyclohexanecarboxamide
SMILES	c1cc(ncc1C(F)(F)F)NC(=O)C2CCC(CC2)NS(=O)(=O)C(C)(C)C
Canonical_SMILES	O=C([C@@H]1CC[C@H](CC1)NS(=O)(=O)C(C)(C)C)Nc1ccc(cn1)C(F)(F)F
InChI	1/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/f/h22H
InChI_3D	1S/C17H24F3N3O3S/c1-16(2,3)27(25,26)23-13-7-4-11(5-8-13)15(24)22-14-9-6-12(10-21-14)17(18,19)20/h6,9-11,13,23H,4-5,7-8H2,1-3H3,(H,21,22,24)/t11-,13-
AuxInfo	1/1/N:13,14,15,7,8,1,9,10,2,3,11,4,12,5,6,17,16,24,25,26,18,19,20,21,22,23,27/E:(1,2,3)(4,5)(7,8)(18,19,20)(25,26)/F:m/E:m/CRV:27.6/rA:51nCCCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;s7;s8;s6s7s8;s9s10;;;;s4;s13s14s15;s3d5;s5s6;s12;d6;;;s16;s16;s16;s17s20d22d23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;s20;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.5995,1.4976,0;-4.453,2.162,0;-2.825,2.7618,0;-4.8005,3.1052,0;-3.1725,3.705,0;-3.467,1.995,0;-4.162,3.8815,0;-5.7004,7.7475,0;-4.6945,6.7534,0;-6.6945,6.7416,0;1.7328,-.0038,0;-5.6945,6.7475,0;0,2.0104,0;-1.735,2.0001,0;-5.6827,4.7475,0;-2.5966,.4976,0;-4.6886,5.7534,0;-6.6886,5.7416,0;2.2341,.8615,0;1.2315,-.8691,0;2.5981,-.505,0;-5.6886,5.7475,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-4.4501,1.662,0;-4.945,2.0727,0;-2.3927,3.013,0;-2.5029,2.3794,0;-5.2321,2.8526,0;-5.1249,3.4857,0;-3.1725,4.205,0;-2.6803,3.7928,0;-3.6358,1.5244,0;-3.9919,4.3517,0;-6.2003,7.7446,0;-5.2004,7.7504,0;-5.7033,8.2475,0;-4.6974,7.2534,0;-4.6915,6.2534,0;-4.1945,6.7563,0;-6.6915,6.2416,0;-6.6974,7.2416,0;-7.1944,6.7387,0;-1.7365,2.5001,0;-6.1142,4.495,0;
Duplicates	DB12889
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12889.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12889.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12889.sdf