CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197328_p0_t0 (2540193)

Formula C₂₃H₂₁F₉N₆O₅S

MW 664.51

InChIKey KNIGVILANUCTGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 11

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.85

logP 3.2053

PSA 154.96

MR 149.985

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -473.24072

PM7_Total_Energy_ev -10066.7737

PM7_Electronic_Energy_ev -83331.05345

PM7_Dipole_Debye 4.29146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -2.244

PM7_COSMO_Area_square_ang 537.1

PM7_COSMO_Volue_cubic_ang 644.86

PM7_Electron_Affinity_ev 2.244

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -5.735

PM7_Electronigativity_ev 5.735

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 4.710716843311372

OPENEYE_Name 2,2,3,3,4,4-hexafluoro-1-(4-methylpiperazin-1-yl)-5-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]pentane-1,5-dione

SMILES c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)C(=O)C(C(C(C(=O)N4CCN(CC4)C)(F)F)(F)F)(F)F

Canonical_SMILES CN1CCN(CC1)C(=O)C(C(C(C(=O)N1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)(F)F)(F)F)(F)F

InChI 1/C23H21F9N6O5S/c1-34-2-4-35(5-3-34)17(40)20(24,25)23(31,32)21(26,27)18(41)36-6-8-37(9-7-36)19-33-16(39)13-10-12(22(28,29)30)11-14(38(42)43)15(13)44-19/h10-11H,2-9H2,1H3

InChI_3D 1S/C23H22F9N6O5S/c1-34-2-4-35(5-3-34)17(40)20(24,25)23(31,32)21(26,27)18(41)36-6-8-37(9-7-36)19-33-16(39)13-10-12(22(28,29)30)11-14(38(42)43)15(13)44-19/h10-11H,2-9H2,1H3,(H,42,43)

AuxInfo 1/0/N:19,17,18,15,16,13,14,11,12,1,2,4,3,5,6,7,10,9,8,22,21,20,23,40,41,38,39,35,36,37,42,43,24,28,27,26,25,29,31,33,32,30,34,44/E:(2,3)(4,5)(6,7)(8,9)(24,25)(26,27)(28,29,30)(31,32)(42,43)/CRV:38.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOFFFFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s11;s12;;;s15;s16;;s4;s9;s10;s21s22;s7d8;s8s11s12;s9s13s14;s10s15s16;s17s18s19;s5;s29;d7;d9;d10;d29;s20;s20;s20;s21;s21;s22;s22;s23;s23;s6s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.5952,3.3893,0;7.594,7.3893,0;5.2042,1.0061,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;9.974,7.7626,0;9.1062,9.2647,0;10.8443,8.2655,0;9.9764,9.7676,0;11.7157,9.7707,0;-.8653,-.5013,0;7.5949,4.3893,0;7.5943,6.3893,0;7.5946,5.3893,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;9.1092,8.2648,0;10.8498,9.2704,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.4614,2.8896,0;6.7278,7.889,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;8.5949,4.3896,0;6.5949,4.389,0;6.5943,6.389,0;8.5943,6.3896,0;8.5946,5.3896,0;6.5946,5.389,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;9.652,7.3801,0;10.2952,7.3794,0;8.9346,9.7344,0;8.6139,9.1769,0;11.0146,7.7953,0;11.337,8.3505,0;10.2962,10.1519,0;9.6542,10.1499,0;11.9658,9.3377,0;11.4655,10.2036,0;12.1486,10.0208,0;

Duplicates CHEMBL5197328_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t0.sdf

Formula	C₂₃H₂₁F₉N₆O₅S
MW	664.51
InChIKey	KNIGVILANUCTGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	11
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.85
logP	3.2053
PSA	154.96
MR	149.985
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-473.24072
PM7_Total_Energy_ev	-10066.7737
PM7_Electronic_Energy_ev	-83331.05345
PM7_Dipole_Debye	4.29146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-2.244
PM7_COSMO_Area_square_ang	537.1
PM7_COSMO_Volue_cubic_ang	644.86
PM7_Electron_Affinity_ev	2.244
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-5.735
PM7_Electronigativity_ev	5.735
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	4.710716843311372
OPENEYE_Name	2,2,3,3,4,4-hexafluoro-1-(4-methylpiperazin-1-yl)-5-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]pentane-1,5-dione
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)C(=O)C(C(C(C(=O)N4CCN(CC4)C)(F)F)(F)F)(F)F
Canonical_SMILES	CN1CCN(CC1)C(=O)C(C(C(C(=O)N1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)(F)F)(F)F)(F)F
InChI	1/C23H21F9N6O5S/c1-34-2-4-35(5-3-34)17(40)20(24,25)23(31,32)21(26,27)18(41)36-6-8-37(9-7-36)19-33-16(39)13-10-12(22(28,29)30)11-14(38(42)43)15(13)44-19/h10-11H,2-9H2,1H3
InChI_3D	1S/C23H22F9N6O5S/c1-34-2-4-35(5-3-34)17(40)20(24,25)23(31,32)21(26,27)18(41)36-6-8-37(9-7-36)19-33-16(39)13-10-12(22(28,29)30)11-14(38(42)43)15(13)44-19/h10-11H,2-9H2,1H3,(H,42,43)
AuxInfo	1/0/N:19,17,18,15,16,13,14,11,12,1,2,4,3,5,6,7,10,9,8,22,21,20,23,40,41,38,39,35,36,37,42,43,24,28,27,26,25,29,31,33,32,30,34,44/E:(2,3)(4,5)(6,7)(8,9)(24,25)(26,27)(28,29,30)(31,32)(42,43)/CRV:38.5/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOFFFFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s11;s12;;;s15;s16;;s4;s9;s10;s21s22;s7d8;s8s11s12;s9s13s14;s10s15s16;s17s18s19;s5;s29;d7;d9;d10;d29;s20;s20;s20;s21;s21;s22;s22;s23;s23;s6s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.5952,3.3893,0;7.594,7.3893,0;5.2042,1.0061,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;9.974,7.7626,0;9.1062,9.2647,0;10.8443,8.2655,0;9.9764,9.7676,0;11.7157,9.7707,0;-.8653,-.5013,0;7.5949,4.3893,0;7.5943,6.3893,0;7.5946,5.3893,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;9.1092,8.2648,0;10.8498,9.2704,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.4614,2.8896,0;6.7278,7.889,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;8.5949,4.3896,0;6.5949,4.389,0;6.5943,6.389,0;8.5943,6.3896,0;8.5946,5.3896,0;6.5946,5.389,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;9.652,7.3801,0;10.2952,7.3794,0;8.9346,9.7344,0;8.6139,9.1769,0;11.0146,7.7953,0;11.337,8.3505,0;10.2962,10.1519,0;9.6542,10.1499,0;11.9658,9.3377,0;11.4655,10.2036,0;12.1486,10.0208,0;
Duplicates	CHEMBL5197328_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t0.sdf