CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197328_p0_t1 (2540194)

Formula C₂₃H₂₂F₉N₆O₅S

MW 665.52

InChIKey KNIGVILANUCTGO-QDAXEHANNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.46

logP 3.5281

PSA 152.32

MR 152.528

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.0953

PM7_Total_Energy_ev -10073.53713

PM7_Electronic_Energy_ev -84181.76677

PM7_Dipole_Debye 47.72241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.238

PM7_LUMO_Energy_ev -4.443

PM7_COSMO_Area_square_ang 543.04

PM7_COSMO_Volue_cubic_ang 651.73

PM7_Electron_Affinity_ev 4.443

PM7_Ionization_Energy_ev 11.238

PM7_Energy_Gap_ev 6.795

PM7_Global_Hardness_ev 3.3975

PM7_Global_Softness_ev 0.29433406916850624

PM7_Chemical_Potential_ev -7.8405

PM7_Electronigativity_ev 7.8405

PM7_Back_Donation_Energy_ev -0.849375

PM7_Electrophilicity_ev 9.046863907284768

OPENEYE_Name 2,2,3,3,4,4-hexafluoro-1-(4-methylpiperazin-4-ium-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)N4CC[NH+](CC4)C)(F)F)(F)F)(F)F

Canonical_SMILES C[NH+]1CCN(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/p+1/fC23H22F9N6O5S/h34H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:19,17,18,15,16,13,14,11,12,1,2,4,3,5,6,7,10,9,8,22,21,20,23,40,41,38,39,35,36,37,42,43,24,29,27,26,25,28,30,32,31,33,34,44/E:(2,3)(4,5)(6,7)(8,9)(24,25)(26,27)(28,29,30)(31,32)(42,43)/F:m/E:m/CRV:38.5/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFFFFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s11;s12;;;s15;s16;;s4;s9;s10;s21s22;s7d8;s8s11s12;s9s13s14;s10s15s16;s5;s17s18s19;d7;d9;d10;d28;d28;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;s29;/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;11.0599,1.3904,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;12.5721,3.2658,0;13.44,1.7637,0;13.4424,3.7687,0;14.3103,2.2665,0;14.9106,4.9173,0;-.8653,-.5013,0;8.4614,2.8896,0;10.1938,1.8901,0;9.3276,2.3898,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;12.5752,2.2658,0;.8679,2.5135,0;14.3158,3.2715,0;2.6037,-1.4989,0;7.5949,4.3893,0;11.0602,.3904,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;8.9611,3.7557,0;7.9617,2.0234,0;9.694,1.0239,0;10.6935,2.7563,0;9.8273,3.256,0;8.8278,1.5236,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;12.0799,3.1779,0;12.4005,3.7355,0;13.7612,1.3805,0;13.118,1.3812,0;13.1202,4.151,0;13.7622,4.153,0;14.803,2.3516,0;14.4805,1.7964,0;14.4404,5.0872,0;15.3809,4.7473,0;15.0806,5.3875,0;14.808,3.1839,0;

Duplicates CHEMBL5197328_p0_t1;CHEMBL5197328_p7_t0;CHEMBL5197328_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t1.sdf

Formula	C₂₃H₂₂F₉N₆O₅S
MW	665.52
InChIKey	KNIGVILANUCTGO-QDAXEHANNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.46
logP	3.5281
PSA	152.32
MR	152.528
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.0953
PM7_Total_Energy_ev	-10073.53713
PM7_Electronic_Energy_ev	-84181.76677
PM7_Dipole_Debye	47.72241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.238
PM7_LUMO_Energy_ev	-4.443
PM7_COSMO_Area_square_ang	543.04
PM7_COSMO_Volue_cubic_ang	651.73
PM7_Electron_Affinity_ev	4.443
PM7_Ionization_Energy_ev	11.238
PM7_Energy_Gap_ev	6.795
PM7_Global_Hardness_ev	3.3975
PM7_Global_Softness_ev	0.29433406916850624
PM7_Chemical_Potential_ev	-7.8405
PM7_Electronigativity_ev	7.8405
PM7_Back_Donation_Energy_ev	-0.849375
PM7_Electrophilicity_ev	9.046863907284768
OPENEYE_Name	2,2,3,3,4,4-hexafluoro-1-(4-methylpiperazin-4-ium-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)N4CC[NH+](CC4)C)(F)F)(F)F)(F)F
Canonical_SMILES	C[NH+]1CCN(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/p+1/fC23H22F9N6O5S/h34H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:19,17,18,15,16,13,14,11,12,1,2,4,3,5,6,7,10,9,8,22,21,20,23,40,41,38,39,35,36,37,42,43,24,29,27,26,25,28,30,32,31,33,34,44/E:(2,3)(4,5)(6,7)(8,9)(24,25)(26,27)(28,29,30)(31,32)(42,43)/F:m/E:m/CRV:38.5/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFFFFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s11;s12;;;s15;s16;;s4;s9;s10;s21s22;s7d8;s8s11s12;s9s13s14;s10s15s16;s5;s17s18s19;d7;d9;d10;d28;d28;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;s29;/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;11.0599,1.3904,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;12.5721,3.2658,0;13.44,1.7637,0;13.4424,3.7687,0;14.3103,2.2665,0;14.9106,4.9173,0;-.8653,-.5013,0;8.4614,2.8896,0;10.1938,1.8901,0;9.3276,2.3898,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;12.5752,2.2658,0;.8679,2.5135,0;14.3158,3.2715,0;2.6037,-1.4989,0;7.5949,4.3893,0;11.0602,.3904,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;8.9611,3.7557,0;7.9617,2.0234,0;9.694,1.0239,0;10.6935,2.7563,0;9.8273,3.256,0;8.8278,1.5236,0;2.6012,1.5123,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;12.0799,3.1779,0;12.4005,3.7355,0;13.7612,1.3805,0;13.118,1.3812,0;13.1202,4.151,0;13.7622,4.153,0;14.803,2.3516,0;14.4805,1.7964,0;14.4404,5.0872,0;15.3809,4.7473,0;15.0806,5.3875,0;14.808,3.1839,0;
Duplicates	CHEMBL5197328_p0_t1;CHEMBL5197328_p7_t0;CHEMBL5197328_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197328_p0_t1.sdf