CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187171_t1 (2529067)

Formula C₁₅H₂₀N₂O₅S

MW 340.39

InChIKey OHULROVKTXDCRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 0.9325

PSA 118.45

MR 89.991

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.45025

PM7_Total_Energy_ev -4137.15447

PM7_Electronic_Energy_ev -32105.70239

PM7_Dipole_Debye 3.52483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.292

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 317.57

PM7_COSMO_Volue_cubic_ang 389.19

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 10.292

PM7_Energy_Gap_ev 8.798

PM7_Global_Hardness_ev 4.399

PM7_Global_Softness_ev 0.22732439190725165

PM7_Chemical_Potential_ev -5.893

PM7_Electronigativity_ev 5.893

PM7_Back_Donation_Energy_ev -1.09975

PM7_Electrophilicity_ev 3.947198113207547

OPENEYE_Name (~{N}~{Z})-~{N}-[(7~{S},8~{a}~{R})-7-ethyl-1,1,5,8-tetraoxo-3,8~{a}-dihydro-2~{H}-1$l^{6},4-benzothiazin-6-ylidene]-2,2-dimethyl-propanamide

SMILES C1(C(=NC(=O)C(C)(C)C)C(=O)C2=NCCS(=O)(=O)C2C1=O)CC

Canonical_SMILES CC[C@H]1/C(=N/C(=O)C(C)(C)C)/C(=O)C2=NCCS(=O)(=O)[C@H]2C1=O

InChI 1/C15H20N2O5S/c1-5-8-9(17-14(20)15(2,3)4)12(19)10-13(11(8)18)23(21,22)7-6-16-10/h8,13H,5-7H2,1-4H3

InChI_3D 1S/C15H20N2O5S/c1-5-8-9(17-14(20)15(2,3)4)12(19)10-13(11(8)18)23(21,22)7-6-16-10/h8,13H,5-7H2,1-4H3/b17-9-/t8-,13+/m0/s1

AuxInfo 1/0/N:10,11,12,13,14,8,9,1,3,2,5,6,4,7,15,16,17,18,19,20,21,22,23/E:(2,3,4)(21,22)/CRV:23.6/rA:43cCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;;;s8;;;;;s1s10;s7s11s12s13;d2s8;w3s7;d5;d6;d7;;;s4s9d21d22;s1;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:0,1.0056,0;1.7371,0,0;;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-1.5128,-1.8772,0;3.4748,.0023,0;3.4735,1.0079,0;-2.7073,.5228,0;-2.8794,-1.5132,0;-3.2434,-2.8798,0;-1.8768,-3.2438,0;-1.7228,.6983,0;-2.3781,-2.3785,0;2.6038,-.4989,0;-1.5143,-.8772,0;.8679,2.5135,0;.8676,-1.4977,0;-.646,-2.3759,0;1.9555,2.2759,0;3.2428,2.2794,0;2.6012,1.5123,0;-.1728,1.4748,0;1.3022,.7566,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;-2.7951,1.015,0;-2.6195,.0305,0;-3.1995,.435,0;-2.4467,-1.2626,0;-3.312,-1.7638,0;-3.13,-1.0805,0;-3.494,-2.4471,0;-2.9927,-3.3124,0;-3.676,-3.1304,0;-2.3095,-3.4944,0;-1.4442,-2.9931,0;-1.6262,-3.6764,0;-1.8106,1.1906,0;-1.635,.2061,0;

Duplicates CHEMBL5187171_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t1.sdf

Formula	C₁₅H₂₀N₂O₅S
MW	340.39
InChIKey	OHULROVKTXDCRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	0.9325
PSA	118.45
MR	89.991
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.45025
PM7_Total_Energy_ev	-4137.15447
PM7_Electronic_Energy_ev	-32105.70239
PM7_Dipole_Debye	3.52483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.292
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	317.57
PM7_COSMO_Volue_cubic_ang	389.19
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	10.292
PM7_Energy_Gap_ev	8.798
PM7_Global_Hardness_ev	4.399
PM7_Global_Softness_ev	0.22732439190725165
PM7_Chemical_Potential_ev	-5.893
PM7_Electronigativity_ev	5.893
PM7_Back_Donation_Energy_ev	-1.09975
PM7_Electrophilicity_ev	3.947198113207547
OPENEYE_Name	(~{N}~{Z})-~{N}-[(7~{S},8~{a}~{R})-7-ethyl-1,1,5,8-tetraoxo-3,8~{a}-dihydro-2~{H}-1$l^{6},4-benzothiazin-6-ylidene]-2,2-dimethyl-propanamide
SMILES	C1(C(=NC(=O)C(C)(C)C)C(=O)C2=NCCS(=O)(=O)C2C1=O)CC
Canonical_SMILES	CC[C@H]1/C(=N/C(=O)C(C)(C)C)/C(=O)C2=NCCS(=O)(=O)[C@H]2C1=O
InChI	1/C15H20N2O5S/c1-5-8-9(17-14(20)15(2,3)4)12(19)10-13(11(8)18)23(21,22)7-6-16-10/h8,13H,5-7H2,1-4H3
InChI_3D	1S/C15H20N2O5S/c1-5-8-9(17-14(20)15(2,3)4)12(19)10-13(11(8)18)23(21,22)7-6-16-10/h8,13H,5-7H2,1-4H3/b17-9-/t8-,13+/m0/s1
AuxInfo	1/0/N:10,11,12,13,14,8,9,1,3,2,5,6,4,7,15,16,17,18,19,20,21,22,23/E:(2,3,4)(21,22)/CRV:23.6/rA:43cCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s4;s2s3;;;s8;;;;;s1s10;s7s11s12s13;d2s8;w3s7;d5;d6;d7;;;s4s9d21d22;s1;s4;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:0,1.0056,0;1.7371,0,0;;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-1.5128,-1.8772,0;3.4748,.0023,0;3.4735,1.0079,0;-2.7073,.5228,0;-2.8794,-1.5132,0;-3.2434,-2.8798,0;-1.8768,-3.2438,0;-1.7228,.6983,0;-2.3781,-2.3785,0;2.6038,-.4989,0;-1.5143,-.8772,0;.8679,2.5135,0;.8676,-1.4977,0;-.646,-2.3759,0;1.9555,2.2759,0;3.2428,2.2794,0;2.6012,1.5123,0;-.1728,1.4748,0;1.3022,.7566,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;-2.7951,1.015,0;-2.6195,.0305,0;-3.1995,.435,0;-2.4467,-1.2626,0;-3.312,-1.7638,0;-3.13,-1.0805,0;-3.494,-2.4471,0;-2.9927,-3.3124,0;-3.676,-3.1304,0;-2.3095,-3.4944,0;-1.4442,-2.9931,0;-1.6262,-3.6764,0;-1.8106,1.1906,0;-1.635,.2061,0;
Duplicates	CHEMBL5187171_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t1.sdf