CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186401_t0 (2528253)

Formula C₂₁H₁₉F₃N₄O₅S

MW 496.46

InChIKey NFDIWUDPPCKQSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 4.4719

PSA 132.8

MR 127.616

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.00056

PM7_Total_Energy_ev -6626.73291

PM7_Electronic_Energy_ev -50976.96495

PM7_Dipole_Debye 1.99691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -2.19

PM7_COSMO_Area_square_ang 457.33

PM7_COSMO_Volue_cubic_ang 518.85

PM7_Electron_Affinity_ev 2.19

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 6.277

PM7_Global_Hardness_ev 3.1385

PM7_Global_Softness_ev 0.3186235462800701

PM7_Chemical_Potential_ev -5.3285

PM7_Electronigativity_ev 5.3285

PM7_Back_Donation_Energy_ev -0.784625

PM7_Electrophilicity_ev 4.523325195156922

OPENEYE_Name 2-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)c4cc(cc(c4)OC)OC

Canonical_SMILES COc1cc(OC)cc(c1)N1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C21H19F3N4O5S/c1-32-14-9-13(10-15(11-14)33-2)26-3-5-27(6-4-26)20-25-19(29)16-7-12(21(22,23)24)8-17(28(30)31)18(16)34-20/h7-11H,3-6H2,1-2H3

InChI_3D 1S/C21H20F3N4O5S/c1-32-14-9-13(10-15(11-14)33-2)26-3-5-27(6-4-26)20-25-19(29)16-7-12(21(22,23)24)8-17(28(30)31)18(16)34-20/h7-11H,3-6H2,1-2H3,(H,30,31)

AuxInfo 1/0/N:19,20,15,16,17,18,1,2,3,4,5,7,8,10,11,6,9,12,13,14,21,31,32,33,22,23,24,25,27,26,28,29,30,34/E:(1,2)(3,4)(5,6)(9,10)(14,15)(22,23,24)(30,31)(32,33)/CRV:28.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;d3s4;s2;s3d5;d4s5;s6d9;s6;;;;s15;s16;;;s7;s13d14;s8s15s16;s14s17s18;s9;s25;d13;d25;s10s19;s11s20;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4977,0;0,1.0056,0;7.8127,2.5156,0;6.947,4.0193,0;8.682,4.0173,0;1.7371,0,0;;6.9458,3.0141,0;.8679,1.5135,0;8.6808,3.0121,0;7.815,4.526,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.083,1.5138,0;5.2151,3.0159,0;5.2127,1.011,0;4.3449,2.5131,0;9.5429,1.5099,0;6.9507,6.027,0;-.8653,-.5013,0;3.4748,.0023,0;6.0799,2.5138,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;9.5455,2.5099,0;7.8162,5.526,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;7.8122,2.0156,0;6.5135,4.2685,0;9.116,4.2655,0;6.5752,1.6017,0;6.2546,1.0442,0;4.894,3.3992,0;5.5371,3.3985,0;5.535,.6287,0;4.8929,.6266,0;3.8522,2.428,0;4.1746,2.9832,0;9.0429,1.5112,0;10.0429,1.5086,0;9.5417,1.0099,0;6.7002,5.5943,0;7.2012,6.4597,0;6.518,6.2775,0;

Duplicates CHEMBL5186401_t0;CHEMBL5186401_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186401_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186401_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186401_t0.sdf

Formula	C₂₁H₁₉F₃N₄O₅S
MW	496.46
InChIKey	NFDIWUDPPCKQSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	4.4719
PSA	132.8
MR	127.616
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.00056
PM7_Total_Energy_ev	-6626.73291
PM7_Electronic_Energy_ev	-50976.96495
PM7_Dipole_Debye	1.99691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-2.19
PM7_COSMO_Area_square_ang	457.33
PM7_COSMO_Volue_cubic_ang	518.85
PM7_Electron_Affinity_ev	2.19
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	6.277
PM7_Global_Hardness_ev	3.1385
PM7_Global_Softness_ev	0.3186235462800701
PM7_Chemical_Potential_ev	-5.3285
PM7_Electronigativity_ev	5.3285
PM7_Back_Donation_Energy_ev	-0.784625
PM7_Electrophilicity_ev	4.523325195156922
OPENEYE_Name	2-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)c4cc(cc(c4)OC)OC
Canonical_SMILES	COc1cc(OC)cc(c1)N1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C21H19F3N4O5S/c1-32-14-9-13(10-15(11-14)33-2)26-3-5-27(6-4-26)20-25-19(29)16-7-12(21(22,23)24)8-17(28(30)31)18(16)34-20/h7-11H,3-6H2,1-2H3
InChI_3D	1S/C21H20F3N4O5S/c1-32-14-9-13(10-15(11-14)33-2)26-3-5-27(6-4-26)20-25-19(29)16-7-12(21(22,23)24)8-17(28(30)31)18(16)34-20/h7-11H,3-6H2,1-2H3,(H,30,31)
AuxInfo	1/0/N:19,20,15,16,17,18,1,2,3,4,5,7,8,10,11,6,9,12,13,14,21,31,32,33,22,23,24,25,27,26,28,29,30,34/E:(1,2)(3,4)(5,6)(9,10)(14,15)(22,23,24)(30,31)(32,33)/CRV:28.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s1d2;d3s4;s2;s3d5;d4s5;s6d9;s6;;;;s15;s16;;;s7;s13d14;s8s15s16;s14s17s18;s9;s25;d13;d25;s10s19;s11s20;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.8679,-.4977,0;0,1.0056,0;7.8127,2.5156,0;6.947,4.0193,0;8.682,4.0173,0;1.7371,0,0;;6.9458,3.0141,0;.8679,1.5135,0;8.6808,3.0121,0;7.815,4.526,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.083,1.5138,0;5.2151,3.0159,0;5.2127,1.011,0;4.3449,2.5131,0;9.5429,1.5099,0;6.9507,6.027,0;-.8653,-.5013,0;3.4748,.0023,0;6.0799,2.5138,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;9.5455,2.5099,0;7.8162,5.526,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;7.8122,2.0156,0;6.5135,4.2685,0;9.116,4.2655,0;6.5752,1.6017,0;6.2546,1.0442,0;4.894,3.3992,0;5.5371,3.3985,0;5.535,.6287,0;4.8929,.6266,0;3.8522,2.428,0;4.1746,2.9832,0;9.0429,1.5112,0;10.0429,1.5086,0;9.5417,1.0099,0;6.7002,5.5943,0;7.2012,6.4597,0;6.518,6.2775,0;
Duplicates	CHEMBL5186401_t0;CHEMBL5186401_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186401_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186401_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186401_t0.sdf