CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199604_p0_t0 (2542588)

Formula C₁₉H₂₀F₃N₅O₅S

MW 487.46

InChIKey YMKIZGRTZDPCIE-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

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 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.77

logP 1.9197

PSA 143.88

MR 124.411

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.81664

PM7_Total_Energy_ev -6581.25927

PM7_Electronic_Energy_ev -50239.27933

PM7_Dipole_Debye 7.05457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.406

PM7_LUMO_Energy_ev -2.072

PM7_COSMO_Area_square_ang 441.52

PM7_COSMO_Volue_cubic_ang 506.51

PM7_Electron_Affinity_ev 2.072

PM7_Ionization_Energy_ev 9.406

PM7_Energy_Gap_ev 7.334

PM7_Global_Hardness_ev 3.667

PM7_Global_Softness_ev 0.2727024815925825

PM7_Chemical_Potential_ev -5.739

PM7_Electronigativity_ev 5.739

PM7_Back_Donation_Energy_ev -0.91675

PM7_Electrophilicity_ev 4.4908809653667845

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

SMILES c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)CC(=O)N4CCOCC4

Canonical_SMILES O=C(N1CCOCC1)CN1CCN(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

InChI_3D 1S/C19H21F3N5O5S/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,(H,30,31)

AuxInfo 1/0/N:12,13,10,11,14,15,16,17,1,2,18,4,3,5,9,6,7,8,19,30,31,32,20,23,22,21,24,27,26,25,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(30,31)/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;s10;s11;;;s14;s15;s9;s4;s7d8;s8s10s11;s9s14s15;s12s13s18;s5;s24;d7;d9;d24;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;/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;7.8117,3.5144,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9437,5.0116,0;8.6787,5.0121,0;6.9434,6.0168,0;8.6784,6.0173,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;7.8114,4.5144,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;7.8107,6.5248,0;-.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;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;6.7738,4.5414,0;6.4512,5.0978,0;9.1712,5.0986,0;8.849,4.542,0;6.4512,5.9288,0;6.7704,6.4859,0;8.8511,6.4865,0;9.1707,5.9297,0;7.1959,2.5811,0;6.6957,3.447,0;

Duplicates CHEMBL5199604_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.sdf

Formula	C₁₉H₂₀F₃N₅O₅S
MW	487.46
InChIKey	YMKIZGRTZDPCIE-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
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	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.77
logP	1.9197
PSA	143.88
MR	124.411
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.81664
PM7_Total_Energy_ev	-6581.25927
PM7_Electronic_Energy_ev	-50239.27933
PM7_Dipole_Debye	7.05457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.406
PM7_LUMO_Energy_ev	-2.072
PM7_COSMO_Area_square_ang	441.52
PM7_COSMO_Volue_cubic_ang	506.51
PM7_Electron_Affinity_ev	2.072
PM7_Ionization_Energy_ev	9.406
PM7_Energy_Gap_ev	7.334
PM7_Global_Hardness_ev	3.667
PM7_Global_Softness_ev	0.2727024815925825
PM7_Chemical_Potential_ev	-5.739
PM7_Electronigativity_ev	5.739
PM7_Back_Donation_Energy_ev	-0.91675
PM7_Electrophilicity_ev	4.4908809653667845
OPENEYE_Name	2-[4-(2-morpholino-2-oxo-ethyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1c2c(c(cc1C(F)(F)F)[N+](=O)[O-])sc(nc2=O)N3CCN(CC3)CC(=O)N4CCOCC4
Canonical_SMILES	O=C(N1CCOCC1)CN1CCN(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
InChI_3D	1S/C19H21F3N5O5S/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,(H,30,31)
AuxInfo	1/0/N:12,13,10,11,14,15,16,17,1,2,18,4,3,5,9,6,7,8,19,30,31,32,20,23,22,21,24,27,26,25,28,29,33/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)(30,31)/CRV:27.5/rA:53nCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFFFSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;;;;;s10;s11;;;s14;s15;s9;s4;s7d8;s8s10s11;s9s14s15;s12s13s18;s5;s24;d7;d9;d24;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;/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;7.8117,3.5144,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9437,5.0116,0;8.6787,5.0121,0;6.9434,6.0168,0;8.6784,6.0173,0;6.9458,3.0141,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;7.8114,4.5144,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;7.8107,6.5248,0;-.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;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;6.7738,4.5414,0;6.4512,5.0978,0;9.1712,5.0986,0;8.849,4.542,0;6.4512,5.9288,0;6.7704,6.4859,0;8.8511,6.4865,0;9.1707,5.9297,0;7.1959,2.5811,0;6.6957,3.447,0;
Duplicates	CHEMBL5199604_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199604_p0_t0.sdf