CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185784_p0_t0 (2527581)

Formula C₂₂H₂₁F₇N₆O₅S

MW 614.5

InChIKey DHDRNGCQOCXGET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 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 0.17

logP 2.57

PSA 154.96

MR 145.038

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -377.61301

PM7_Total_Energy_ev -9012.53816

PM7_Electronic_Energy_ev -73123.81768

PM7_Dipole_Debye 5.85648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.204

PM7_LUMO_Energy_ev -2.211

PM7_COSMO_Area_square_ang 512.76

PM7_COSMO_Volue_cubic_ang 608.95

PM7_Electron_Affinity_ev 2.211

PM7_Ionization_Energy_ev 9.204

PM7_Energy_Gap_ev 6.993

PM7_Global_Hardness_ev 3.4965

PM7_Global_Softness_ev 0.286000286000286

PM7_Chemical_Potential_ev -5.7075

PM7_Electronigativity_ev 5.7075

PM7_Back_Donation_Energy_ev -0.874125

PM7_Electrophilicity_ev 4.658309202059202

OPENEYE_Name 2,2,3,3-tetrafluoro-1-(4-methylpiperazin-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)N4CCN(CC4)C)(F)F)(F)F

Canonical_SMILES CN1CCN(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

InChI_3D 1S/C22H22F7N6O5S/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,(H,39,40)

AuxInfo 1/0/N:19,17,18,15,16,13,14,11,12,1,2,4,3,5,6,7,10,9,8,22,21,20,39,40,37,38,34,35,36,23,27,26,25,24,28,30,32,31,29,33,41/E:(2,3)(4,5)(6,7)(8,9)(23,24)(25,26)(27,28,29)(39,40)/CRV:35.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s11;s12;;;s15;s16;;s4;s9;s10s21;s7d8;s8s11s12;s9s13s14;s10s15s16;s17s18s19;s5;s28;d7;d9;d10;d28;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;/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;9.3271,-.3578,0;11.0619,-.3572,0;9.3274,-1.3629,0;11.0622,-1.3623,0;10.1952,-2.8701,0;-.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;10.1943,.1401,0;10.1949,-1.8701,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;7.5949,4.3893,0;11.0596,2.3904,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;7.9617,2.0234,0;8.9611,3.7557,0;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;9.1568,.1123,0;8.8346,-.4443,0;11.5544,-.4434,0;11.2319,.113,0;8.8351,-1.2753,0;9.1547,-1.8321,0;11.2351,-1.8315,0;11.5544,-1.2744,0;9.6952,-2.8703,0;10.6952,-2.8699,0;10.1954,-3.3701,0;

Duplicates CHEMBL5185784_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t0.sdf

Formula	C₂₂H₂₁F₇N₆O₅S
MW	614.5
InChIKey	DHDRNGCQOCXGET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	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	0.17
logP	2.57
PSA	154.96
MR	145.038
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-377.61301
PM7_Total_Energy_ev	-9012.53816
PM7_Electronic_Energy_ev	-73123.81768
PM7_Dipole_Debye	5.85648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.204
PM7_LUMO_Energy_ev	-2.211
PM7_COSMO_Area_square_ang	512.76
PM7_COSMO_Volue_cubic_ang	608.95
PM7_Electron_Affinity_ev	2.211
PM7_Ionization_Energy_ev	9.204
PM7_Energy_Gap_ev	6.993
PM7_Global_Hardness_ev	3.4965
PM7_Global_Softness_ev	0.286000286000286
PM7_Chemical_Potential_ev	-5.7075
PM7_Electronigativity_ev	5.7075
PM7_Back_Donation_Energy_ev	-0.874125
PM7_Electrophilicity_ev	4.658309202059202
OPENEYE_Name	2,2,3,3-tetrafluoro-1-(4-methylpiperazin-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)N4CCN(CC4)C)(F)F)(F)F
Canonical_SMILES	CN1CCN(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
InChI_3D	1S/C22H22F7N6O5S/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,(H,39,40)
AuxInfo	1/0/N:19,17,18,15,16,13,14,11,12,1,2,4,3,5,6,7,10,9,8,22,21,20,39,40,37,38,34,35,36,23,27,26,25,24,28,30,32,31,29,33,41/E:(2,3)(4,5)(6,7)(8,9)(23,24)(25,26)(27,28,29)(39,40)/CRV:35.5/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOOFFFFFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;s11;s12;;;s15;s16;;s4;s9;s10s21;s7d8;s8s11s12;s9s13s14;s10s15s16;s17s18s19;s5;s28;d7;d9;d10;d28;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;/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;9.3271,-.3578,0;11.0619,-.3572,0;9.3274,-1.3629,0;11.0622,-1.3623,0;10.1952,-2.8701,0;-.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;10.1943,.1401,0;10.1949,-1.8701,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;7.5949,4.3893,0;11.0596,2.3904,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;7.9617,2.0234,0;8.9611,3.7557,0;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;9.1568,.1123,0;8.8346,-.4443,0;11.5544,-.4434,0;11.2319,.113,0;8.8351,-1.2753,0;9.1547,-1.8321,0;11.2351,-1.8315,0;11.5544,-1.2744,0;9.6952,-2.8703,0;10.6952,-2.8699,0;10.1954,-3.3701,0;
Duplicates	CHEMBL5185784_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185784_p0_t0.sdf