CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199604_p0_t1 (2542589)

Formula C₁₉H₂₁F₃N₅O₅S

MW 488.47

InChIKey YMKIZGRTZDPCIE-OOOSVZQTNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 2.2425

PSA 141.24

MR 126.954

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.53922

PM7_Total_Energy_ev -6588.37744

PM7_Electronic_Energy_ev -51140.66879

PM7_Dipole_Debye 19.04199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.432

PM7_LUMO_Energy_ev -4.443

PM7_COSMO_Area_square_ang 443.32

PM7_COSMO_Volue_cubic_ang 513.24

PM7_Electron_Affinity_ev 4.443

PM7_Ionization_Energy_ev 12.432

PM7_Energy_Gap_ev 7.989

PM7_Global_Hardness_ev 3.9945

PM7_Global_Softness_ev 0.2503442233070472

PM7_Chemical_Potential_ev -8.4375

PM7_Electronigativity_ev 8.4375

PM7_Back_Donation_Energy_ev -0.998625

PM7_Electrophilicity_ev 8.911178651896357

OPENEYE_Name 2-[4-(2-morpholino-2-oxo-ethyl)piperazin-4-ium-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CC[NH+](CC3)CC(=O)N4CCOCC4

Canonical_SMILES O=C(N1CCOCC1)C[NH+]1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O

InChI 1/C19H20F3N5O5S/c20-19(21,22)12-9-13-16(14(10-12)27(30)31)33-18(23-17(13)29)26-3-1-24(2-4-26)11-15(28)25-5-7-32-8-6-25/h9-10H,1-8,11H2/p+1/fC19H21F3N5O5S/h24H/q+1

InChI_3D 1S/C19H20F3N5O5S/c20-19(21,22)12-9-13-16(14(10-12)27(30)31)33-18(23-17(13)29)26-3-1-24(2-4-26)11-15(28)25-5-7-32-8-6-25/h9-10H,1-8,11H2/p+1

AuxInfo 1/1/N:14,15,10,11,12,13,16,17,1,2,18,4,3,5,9,6,7,8,19,30,31,32,20,24,22,21,23,26,25,27,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(30,31)/F:m/E:m/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;;s10;s11;s12;s13;s9;s4;s7d8;s8s10s11;s9s12s13;s5;s14s15s18;d7;d9;d23;d23;s16s17;s19;s19;s19;s6s8;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;/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;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.3863,5.686,0;6.7129,6.8042,0;5.2066,3.011,0;6.0744,1.5089,0;4.7384,6.4545,0;6.065,7.5727,0;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;5.0745,7.4018,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;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;5.5592,5.2168,0;4.9541,5.4346,0;7.0338,7.1876,0;7.146,6.5543,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;4.4186,6.0702,0;4.3039,6.7019,0;5.8948,8.0429,0;6.498,7.8229,0;7.145,3.9897,0;6.2046,4.3296,0;6.5722,2.4262,0;

Duplicates CHEMBL5199604_p0_t1;CHEMBL5199604_p7_t0;CHEMBL5199604_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.sdf

Formula	C₁₉H₂₁F₃N₅O₅S
MW	488.47
InChIKey	YMKIZGRTZDPCIE-OOOSVZQTNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	2.2425
PSA	141.24
MR	126.954
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.53922
PM7_Total_Energy_ev	-6588.37744
PM7_Electronic_Energy_ev	-51140.66879
PM7_Dipole_Debye	19.04199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.432
PM7_LUMO_Energy_ev	-4.443
PM7_COSMO_Area_square_ang	443.32
PM7_COSMO_Volue_cubic_ang	513.24
PM7_Electron_Affinity_ev	4.443
PM7_Ionization_Energy_ev	12.432
PM7_Energy_Gap_ev	7.989
PM7_Global_Hardness_ev	3.9945
PM7_Global_Softness_ev	0.2503442233070472
PM7_Chemical_Potential_ev	-8.4375
PM7_Electronigativity_ev	8.4375
PM7_Back_Donation_Energy_ev	-0.998625
PM7_Electrophilicity_ev	8.911178651896357
OPENEYE_Name	2-[4-(2-morpholino-2-oxo-ethyl)piperazin-4-ium-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)N(=O)=O)sc(nc2=O)N3CC[NH+](CC3)CC(=O)N4CCOCC4
Canonical_SMILES	O=C(N1CCOCC1)C[NH+]1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O
InChI	1/C19H20F3N5O5S/c20-19(21,22)12-9-13-16(14(10-12)27(30)31)33-18(23-17(13)29)26-3-1-24(2-4-26)11-15(28)25-5-7-32-8-6-25/h9-10H,1-8,11H2/p+1/fC19H21F3N5O5S/h24H/q+1
InChI_3D	1S/C19H20F3N5O5S/c20-19(21,22)12-9-13-16(14(10-12)27(30)31)33-18(23-17(13)29)26-3-1-24(2-4-26)11-15(28)25-5-7-32-8-6-25/h9-10H,1-8,11H2/p+1
AuxInfo	1/1/N:14,15,10,11,12,13,16,17,1,2,18,4,3,5,9,6,7,8,19,30,31,32,20,24,22,21,23,26,25,27,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(30,31)/F:m/E:m/CRV:27.5/rA:54nCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOFFFSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;;;s10;s11;s12;s13;s9;s4;s7d8;s8s10s11;s9s12s13;s5;s14s15s18;d7;d9;d23;d23;s16s17;s19;s19;s19;s6s8;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s24;/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;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.3863,5.686,0;6.7129,6.8042,0;5.2066,3.011,0;6.0744,1.5089,0;4.7384,6.4545,0;6.065,7.5727,0;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;5.0745,7.4018,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;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;5.5592,5.2168,0;4.9541,5.4346,0;7.0338,7.1876,0;7.146,6.5543,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;4.4186,6.0702,0;4.3039,6.7019,0;5.8948,8.0429,0;6.498,7.8229,0;7.145,3.9897,0;6.2046,4.3296,0;6.5722,2.4262,0;
Duplicates	CHEMBL5199604_p0_t1;CHEMBL5199604_p7_t0;CHEMBL5199604_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t1.sdf