CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185784_p0_t1 (2527582)

Formula C₂₂H₂₂F₇N₆O₅S

MW 615.51

InChIKey DHDRNGCQOCXGET-HKBSFJCWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 6

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 1.78

logP 2.8928

PSA 152.32

MR 147.581

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.63707

PM7_Total_Energy_ev -9019.31033

PM7_Electronic_Energy_ev -73821.53926

PM7_Dipole_Debye 48.9934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.299

PM7_LUMO_Energy_ev -4.411

PM7_COSMO_Area_square_ang 518.05

PM7_COSMO_Volue_cubic_ang 617.24

PM7_Electron_Affinity_ev 4.411

PM7_Ionization_Energy_ev 11.299

PM7_Energy_Gap_ev 6.888

PM7_Global_Hardness_ev 3.444

PM7_Global_Softness_ev 0.29036004645760743

PM7_Chemical_Potential_ev -7.855

PM7_Electronigativity_ev 7.855

PM7_Back_Donation_Energy_ev -0.861

PM7_Electrophilicity_ev 8.957756242740999

OPENEYE_Name 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-4-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]butane-1,4-dione

SMILES c1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CCN(CC3)C(=O)C(C(C(=O)N4CC[NH+](CC4)C)(F)F)(F)F

Canonical_SMILES C[NH+]1CCN(CC1)C(=O)C(C(C(=O)N1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O)(F)F)(F)F

InChI 1/C22H21F7N6O5S/c1-31-2-4-32(5-3-31)17(37)20(23,24)21(25,26)18(38)33-6-8-34(9-7-33)19-30-16(36)13-10-12(22(27,28)29)11-14(35(39)40)15(13)41-19/h10-11H,2-9H2,1H3/p+1/fC22H22F7N6O5S/h31H/q+1

InChI_3D 1S/C22H21F7N6O5S/c1-31-2-4-32(5-3-31)17(37)20(23,24)21(25,26)18(38)33-6-8-34(9-7-33)19-30-16(36)13-10-12(22(27,28)29)11-14(35(39)40)15(13)41-19/h10-11H,2-9H2,1H3/p+1

AuxInfo 1/1/N:19,17,18,15,16,13,14,11,12,1,2,4,3,5,6,7,10,9,8,22,21,20,39,40,37,38,34,35,36,23,28,26,25,24,27,29,31,30,32,33,41/E:(2,3)(4,5)(6,7)(8,9)(23,24)(25,26)(27,28,29)(39,40)/F:m/E:m/CRV:35.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s11;s12;;;s15;s16;;s4;s9;s10s21;s7d8;s8s11s12;s9s13s14;s10s15s16;s5;s17s18s19;d7;d9;d10;d27;d27;s20;s20;s20;s21;s21;s22;s22;s6s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s28;/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;10.1938,1.8901,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;11.7059,3.7656,0;12.5738,2.2635,0;12.5762,4.2684,0;13.4441,2.7663,0;14.0445,5.417,0;-.8653,-.5013,0;8.4614,2.8896,0;9.3276,2.3898,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;11.709,2.7656,0;.8679,2.5135,0;13.4496,3.7712,0;2.6037,-1.4989,0;7.5949,4.3893,0;10.1941,.8901,0;.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;8.8278,1.5236,0;9.8273,3.256,0;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;11.2137,3.6777,0;11.5344,4.2352,0;12.895,1.8802,0;12.2518,1.8809,0;12.254,4.6507,0;12.896,4.6527,0;13.9368,2.8514,0;13.6144,2.2961,0;13.5742,5.587,0;14.5147,5.2471,0;14.2144,5.8872,0;13.9419,3.6836,0;

Duplicates CHEMBL5185784_p0_t1;CHEMBL5185784_p7_t0;CHEMBL5185784_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t1.sdf

Formula	C₂₂H₂₂F₇N₆O₅S
MW	615.51
InChIKey	DHDRNGCQOCXGET-HKBSFJCWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	6
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	1.78
logP	2.8928
PSA	152.32
MR	147.581
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.63707
PM7_Total_Energy_ev	-9019.31033
PM7_Electronic_Energy_ev	-73821.53926
PM7_Dipole_Debye	48.9934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.299
PM7_LUMO_Energy_ev	-4.411
PM7_COSMO_Area_square_ang	518.05
PM7_COSMO_Volue_cubic_ang	617.24
PM7_Electron_Affinity_ev	4.411
PM7_Ionization_Energy_ev	11.299
PM7_Energy_Gap_ev	6.888
PM7_Global_Hardness_ev	3.444
PM7_Global_Softness_ev	0.29036004645760743
PM7_Chemical_Potential_ev	-7.855
PM7_Electronigativity_ev	7.855
PM7_Back_Donation_Energy_ev	-0.861
PM7_Electrophilicity_ev	8.957756242740999
OPENEYE_Name	2,2,3,3-tetrafluoro-1-(4-methylpiperazin-4-ium-1-yl)-4-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]butane-1,4-dione
SMILES	c1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CCN(CC3)C(=O)C(C(C(=O)N4CC[NH+](CC4)C)(F)F)(F)F
Canonical_SMILES	C[NH+]1CCN(CC1)C(=O)C(C(C(=O)N1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O)(F)F)(F)F
InChI	1/C22H21F7N6O5S/c1-31-2-4-32(5-3-31)17(37)20(23,24)21(25,26)18(38)33-6-8-34(9-7-33)19-30-16(36)13-10-12(22(27,28)29)11-14(35(39)40)15(13)41-19/h10-11H,2-9H2,1H3/p+1/fC22H22F7N6O5S/h31H/q+1
InChI_3D	1S/C22H21F7N6O5S/c1-31-2-4-32(5-3-31)17(37)20(23,24)21(25,26)18(38)33-6-8-34(9-7-33)19-30-16(36)13-10-12(22(27,28)29)11-14(35(39)40)15(13)41-19/h10-11H,2-9H2,1H3/p+1
AuxInfo	1/1/N:19,17,18,15,16,13,14,11,12,1,2,4,3,5,6,7,10,9,8,22,21,20,39,40,37,38,34,35,36,23,28,26,25,24,27,29,31,30,32,33,41/E:(2,3)(4,5)(6,7)(8,9)(23,24)(25,26)(27,28,29)(39,40)/F:m/E:m/CRV:35.5/rA:63nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s11;s12;;;s15;s16;;s4;s9;s10s21;s7d8;s8s11s12;s9s13s14;s10s15s16;s5;s17s18s19;d7;d9;d10;d27;d27;s20;s20;s20;s21;s21;s22;s22;s6s8;s1;s2;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s28;/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;10.1938,1.8901,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;11.7059,3.7656,0;12.5738,2.2635,0;12.5762,4.2684,0;13.4441,2.7663,0;14.0445,5.417,0;-.8653,-.5013,0;8.4614,2.8896,0;9.3276,2.3898,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;11.709,2.7656,0;.8679,2.5135,0;13.4496,3.7712,0;2.6037,-1.4989,0;7.5949,4.3893,0;10.1941,.8901,0;.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;8.8278,1.5236,0;9.8273,3.256,0;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;11.2137,3.6777,0;11.5344,4.2352,0;12.895,1.8802,0;12.2518,1.8809,0;12.254,4.6507,0;12.896,4.6527,0;13.9368,2.8514,0;13.6144,2.2961,0;13.5742,5.587,0;14.5147,5.2471,0;14.2144,5.8872,0;13.9419,3.6836,0;
Duplicates	CHEMBL5185784_p0_t1;CHEMBL5185784_p7_t0;CHEMBL5185784_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t1.sdf