CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187893_p0_t0 (2529835)

Formula C₂₂H₂₀F₃N₅O₄S

MW 507.49

InChIKey UGLKIQYTWDPFOQ-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.53

logP 3.8303

PSA 143.44

MR 131.496

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.72526

PM7_Total_Energy_ev -6654.60963

PM7_Electronic_Energy_ev -53584.54187

PM7_Dipole_Debye 5.08365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -2.103

PM7_COSMO_Area_square_ang 458.67

PM7_COSMO_Volue_cubic_ang 549.75

PM7_Electron_Affinity_ev 2.103

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 7.414

PM7_Global_Hardness_ev 3.707

PM7_Global_Softness_ev 0.2697599136768276

PM7_Chemical_Potential_ev -5.81

PM7_Electronigativity_ev 5.81

PM7_Back_Donation_Energy_ev -0.92675

PM7_Electrophilicity_ev 4.553021311033181

OPENEYE_Name ~{N}-benzyl-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]acetamide

SMILES c1ccc(cc1)CNC(=O)CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O=C(CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)NCc1ccccc1

InChI 1/C22H20F3N5O4S/c23-22(24,25)15-10-16-19(17(11-15)30(33)34)35-21(27-20(16)32)29-8-6-28(7-9-29)13-18(31)26-12-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2,(H,26,31)/f/h26H

InChI_3D 1S/C22H21F3N5O4S/c23-22(24,25)15-10-16-19(17(11-15)30(33)34)35-21(27-20(16)32)29-8-6-28(7-9-29)13-18(31)26-12-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2,(H,26,31)(H,33,34)

AuxInfo 1/1/N:1,2,3,4,5,18,19,16,17,6,7,20,21,9,10,8,11,15,12,13,14,22,32,33,34,26,23,25,24,27,30,29,28,31,35/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)(33,34)/F:m/E:m/CRV:30.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6d7;s7;s8d11;s8;;;;;s16;s17;s9;s15;s10;s13d14;s14s16s17;s18s19s21;s15s20;s11;s27;d13;d15;d27;s22;s22;s22;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:11.2838,6.5206,0;11.2871,5.5206,0;10.4191,7.0229,0;10.4167,5.0177,0;9.5487,6.52,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;9.5431,5.5149,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8117,3.5144,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;8.6772,5.0146,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;7.8114,4.5144,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;11.7168,6.7708,0;11.7205,5.2714,0;10.4197,7.5229,0;10.4183,4.5177,0;9.1164,6.7712,0;.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;8.9274,4.5817,0;8.4271,5.4476,0;7.1959,2.5811,0;6.6957,3.447,0;7.3783,4.7642,0;

Duplicates CHEMBL5187893_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t0.sdf

Formula	C₂₂H₂₀F₃N₅O₄S
MW	507.49
InChIKey	UGLKIQYTWDPFOQ-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.53
logP	3.8303
PSA	143.44
MR	131.496
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.72526
PM7_Total_Energy_ev	-6654.60963
PM7_Electronic_Energy_ev	-53584.54187
PM7_Dipole_Debye	5.08365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-2.103
PM7_COSMO_Area_square_ang	458.67
PM7_COSMO_Volue_cubic_ang	549.75
PM7_Electron_Affinity_ev	2.103
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	7.414
PM7_Global_Hardness_ev	3.707
PM7_Global_Softness_ev	0.2697599136768276
PM7_Chemical_Potential_ev	-5.81
PM7_Electronigativity_ev	5.81
PM7_Back_Donation_Energy_ev	-0.92675
PM7_Electrophilicity_ev	4.553021311033181
OPENEYE_Name	~{N}-benzyl-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]acetamide
SMILES	c1ccc(cc1)CNC(=O)CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O=C(CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)NCc1ccccc1
InChI	1/C22H20F3N5O4S/c23-22(24,25)15-10-16-19(17(11-15)30(33)34)35-21(27-20(16)32)29-8-6-28(7-9-29)13-18(31)26-12-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2,(H,26,31)/f/h26H
InChI_3D	1S/C22H21F3N5O4S/c23-22(24,25)15-10-16-19(17(11-15)30(33)34)35-21(27-20(16)32)29-8-6-28(7-9-29)13-18(31)26-12-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2,(H,26,31)(H,33,34)
AuxInfo	1/1/N:1,2,3,4,5,18,19,16,17,6,7,20,21,9,10,8,11,15,12,13,14,22,32,33,34,26,23,25,24,27,30,29,28,31,35/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)(33,34)/F:m/E:m/CRV:30.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6d7;s7;s8d11;s8;;;;;s16;s17;s9;s15;s10;s13d14;s14s16s17;s18s19s21;s15s20;s11;s27;d13;d15;d27;s22;s22;s22;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s26;/rC:11.2838,6.5206,0;11.2871,5.5206,0;10.4191,7.0229,0;10.4167,5.0177,0;9.5487,6.52,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;9.5431,5.5149,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8117,3.5144,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;8.6772,5.0146,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;7.8114,4.5144,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;11.7168,6.7708,0;11.7205,5.2714,0;10.4197,7.5229,0;10.4183,4.5177,0;9.1164,6.7712,0;.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;8.9274,4.5817,0;8.4271,5.4476,0;7.1959,2.5811,0;6.6957,3.447,0;7.3783,4.7642,0;
Duplicates	CHEMBL5187893_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t0.sdf