CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187171_t0 (2529066)

Formula C₁₅H₂₀N₂O₅S

MW 340.39

InChIKey DTUBWZIBGUFFAK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.08

logP 1.9947

PSA 117.79

MR 87.8654

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.14777

PM7_Total_Energy_ev -4138.00239

PM7_Electronic_Energy_ev -31589.28776

PM7_Dipole_Debye 8.17255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev -1.798

PM7_COSMO_Area_square_ang 325.07

PM7_COSMO_Volue_cubic_ang 385.04

PM7_Electron_Affinity_ev 1.798

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 7.768

PM7_Global_Hardness_ev 3.884

PM7_Global_Softness_ev 0.25746652935118436

PM7_Chemical_Potential_ev -5.682

PM7_Electronigativity_ev 5.682

PM7_Back_Donation_Energy_ev -0.971

PM7_Electrophilicity_ev 4.156169412976313

OPENEYE_Name ~{N}-(7-ethyl-1,1,5,8-tetraoxo-3,4-dihydro-2~{H}-1$l^{6},4-benzothiazin-6-yl)-2,2-dimethyl-propanamide

SMILES C1(=C(C(=O)C2=C(C1=O)S(=O)(=O)CCN2)NC(=O)C(C)(C)C)CC

Canonical_SMILES CCC1=C(NC(=O)C(C)(C)C)C(=O)C2=C(C1=O)S(=O)(=O)CCN2

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/h16H,5-7H2,1-4H3,(H,17,20)/f/h17H

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/h16H,5-7H2,1-4H3,(H,17,20)

AuxInfo 1/1/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)/F:m/E:m/CRV:23.6/rA:43nCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;s8;;;;;s1s10;s7s11s12s13;s2s8;s3s7;d5;d6;d7;;;s4s9d21d22;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;/rC:0,1.0056,0;1.7371,0,0;;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-.8638,-1.5013,0;3.4748,.0023,0;3.4735,1.0079,0;-1.735,2.0005,0;-2.2304,-1.1372,0;-2.5944,-2.5038,0;-1.2279,-2.8678,0;-.8675,1.5031,0;-1.7291,-2.0025,0;2.6038,-.4989,0;-.8653,-.5013,0;.8679,2.5135,0;.8676,-1.4977,0;.0029,-2,0;1.9555,2.2759,0;3.2428,2.2794,0;2.6012,1.5123,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;-1.4863,2.4343,0;-1.9837,1.5668,0;-2.1687,2.2492,0;-1.7977,-.8866,0;-2.663,-1.3879,0;-2.481,-.7046,0;-2.845,-2.0712,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-1.6605,-3.1185,0;-.7952,-2.6172,0;-.9772,-3.3005,0;-1.1162,1.0693,0;-.6188,1.9368,0;2.6038,-.9989,0;-1.2987,-.2519,0;

Duplicates CHEMBL5187171_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t0.sdf

Formula	C₁₅H₂₀N₂O₅S
MW	340.39
InChIKey	DTUBWZIBGUFFAK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.08
logP	1.9947
PSA	117.79
MR	87.8654
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.14777
PM7_Total_Energy_ev	-4138.00239
PM7_Electronic_Energy_ev	-31589.28776
PM7_Dipole_Debye	8.17255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	-1.798
PM7_COSMO_Area_square_ang	325.07
PM7_COSMO_Volue_cubic_ang	385.04
PM7_Electron_Affinity_ev	1.798
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	7.768
PM7_Global_Hardness_ev	3.884
PM7_Global_Softness_ev	0.25746652935118436
PM7_Chemical_Potential_ev	-5.682
PM7_Electronigativity_ev	5.682
PM7_Back_Donation_Energy_ev	-0.971
PM7_Electrophilicity_ev	4.156169412976313
OPENEYE_Name	~{N}-(7-ethyl-1,1,5,8-tetraoxo-3,4-dihydro-2~{H}-1$l^{6},4-benzothiazin-6-yl)-2,2-dimethyl-propanamide
SMILES	C1(=C(C(=O)C2=C(C1=O)S(=O)(=O)CCN2)NC(=O)C(C)(C)C)CC
Canonical_SMILES	CCC1=C(NC(=O)C(C)(C)C)C(=O)C2=C(C1=O)S(=O)(=O)CCN2
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/h16H,5-7H2,1-4H3,(H,17,20)/f/h17H
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/h16H,5-7H2,1-4H3,(H,17,20)
AuxInfo	1/1/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)/F:m/E:m/CRV:23.6/rA:43nCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s4;s2s3;;;s8;;;;;s1s10;s7s11s12s13;s2s8;s3s7;d5;d6;d7;;;s4s9d21d22;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;/rC:0,1.0056,0;1.7371,0,0;;1.7358,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;-.8638,-1.5013,0;3.4748,.0023,0;3.4735,1.0079,0;-1.735,2.0005,0;-2.2304,-1.1372,0;-2.5944,-2.5038,0;-1.2279,-2.8678,0;-.8675,1.5031,0;-1.7291,-2.0025,0;2.6038,-.4989,0;-.8653,-.5013,0;.8679,2.5135,0;.8676,-1.4977,0;.0029,-2,0;1.9555,2.2759,0;3.2428,2.2794,0;2.6012,1.5123,0;3.9672,.0893,0;3.6456,-.4676,0;3.6445,1.4777,0;3.966,.9214,0;-1.4863,2.4343,0;-1.9837,1.5668,0;-2.1687,2.2492,0;-1.7977,-.8866,0;-2.663,-1.3879,0;-2.481,-.7046,0;-2.845,-2.0712,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;-1.6605,-3.1185,0;-.7952,-2.6172,0;-.9772,-3.3005,0;-1.1162,1.0693,0;-.6188,1.9368,0;2.6038,-.9989,0;-1.2987,-.2519,0;
Duplicates	CHEMBL5187171_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187171_t0.sdf