CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187893_p0_t1 (2529836)

Formula C₂₂H₂₁F₃N₅O₄S

MW 508.5

InChIKey UGLKIQYTWDPFOQ-OBGDMEKCNA-O

Entry_Date 2023-09-01

Net_Charge 1

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 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 4.1531

PSA 140.8

MR 134.039

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.45852

PM7_Total_Energy_ev -6661.62947

PM7_Electronic_Energy_ev -53710.34911

PM7_Dipole_Debye 18.04854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.293

PM7_LUMO_Energy_ev -4.456

PM7_COSMO_Area_square_ang 466.59

PM7_COSMO_Volue_cubic_ang 554.89

PM7_Electron_Affinity_ev 4.456

PM7_Ionization_Energy_ev 12.293

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -8.3745

PM7_Electronigativity_ev 8.3745

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 8.948864393262728

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

SMILES c1ccc(cc1)CNC(=O)C[NH+]2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F

Canonical_SMILES O=C(C[NH+]1CCN(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)/p+1/fC22H21F3N5O4S/h26,28H/q+1

InChI_3D 1S/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)/p+1

AuxInfo 1/1/N:1,2,3,4,5,18,19,16,17,6,7,20,21,9,10,8,11,15,12,13,14,22,32,33,34,25,23,27,24,26,29,28,30,31,35/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)(33,34)/F:m/E:m/CRV:30.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6d7;s7;s8d11;s8;;;;;s16;s17;s9;s15;s10;s13d14;s14s16s17;s15s20;s11;s18s19s21;d13;d15;d26;d26;s22;s22;s22;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s27;/rC:7.7334,9.6363,0;8.3801,8.8735,0;6.7485,9.4633,0;8.0385,7.9282,0;6.4068,8.5179,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;7.05,7.7456,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.7101,6.8051,0;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.3702,5.8647,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.9991,5.2759,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;7.9034,10.1065,0;8.8722,8.9622,0;6.4268,9.846,0;8.3618,7.5468,0;5.9143,8.4315,0;.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;7.1804,6.6352,0;6.2399,6.9751,0;7.145,3.9897,0;6.2046,4.3296,0;5.878,5.7767,0;6.5722,2.4262,0;

Duplicates CHEMBL5187893_p0_t1;CHEMBL5187893_p7_t0;CHEMBL5187893_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t1.sdf

Formula	C₂₂H₂₁F₃N₅O₄S
MW	508.5
InChIKey	UGLKIQYTWDPFOQ-OBGDMEKCNA-O
Entry_Date	2023-09-01
Net_Charge	1
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	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	4.1531
PSA	140.8
MR	134.039
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.45852
PM7_Total_Energy_ev	-6661.62947
PM7_Electronic_Energy_ev	-53710.34911
PM7_Dipole_Debye	18.04854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.293
PM7_LUMO_Energy_ev	-4.456
PM7_COSMO_Area_square_ang	466.59
PM7_COSMO_Volue_cubic_ang	554.89
PM7_Electron_Affinity_ev	4.456
PM7_Ionization_Energy_ev	12.293
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-8.3745
PM7_Electronigativity_ev	8.3745
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	8.948864393262728
OPENEYE_Name	~{N}-benzyl-2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-ium-1-yl]acetamide
SMILES	c1ccc(cc1)CNC(=O)C[NH+]2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F
Canonical_SMILES	O=C(C[NH+]1CCN(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)/p+1/fC22H21F3N5O4S/h26,28H/q+1
InChI_3D	1S/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)/p+1
AuxInfo	1/1/N:1,2,3,4,5,18,19,16,17,6,7,20,21,9,10,8,11,15,12,13,14,22,32,33,34,25,23,27,24,26,29,28,30,31,35/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)(33,34)/F:m/E:m/CRV:30.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;s6d7;s7;s8d11;s8;;;;;s16;s17;s9;s15;s10;s13d14;s14s16s17;s15s20;s11;s18s19s21;d13;d15;d26;d26;s22;s22;s22;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s25;s27;/rC:7.7334,9.6363,0;8.3801,8.8735,0;6.7485,9.4633,0;8.0385,7.9282,0;6.4068,8.5179,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;7.05,7.7456,0;;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.7101,6.8051,0;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.3702,5.8647,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.9991,5.2759,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;7.9034,10.1065,0;8.8722,8.9622,0;6.4268,9.846,0;8.3618,7.5468,0;5.9143,8.4315,0;.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;7.1804,6.6352,0;6.2399,6.9751,0;7.145,3.9897,0;6.2046,4.3296,0;5.878,5.7767,0;6.5722,2.4262,0;
Duplicates	CHEMBL5187893_p0_t1;CHEMBL5187893_p7_t0;CHEMBL5187893_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187893_p0_t1.sdf