CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08408 (8009)

Formula C₁₆H₃₀N₂O₅S

MW 362.48

InChIKey KVQSHCZSRKQWCB-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 1.2969

PSA 143.53

MR 94.8852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.42417

PM7_Total_Energy_ev -4398.21643

PM7_Electronic_Energy_ev -36030.52964

PM7_Dipole_Debye 3.87407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -0.447

PM7_COSMO_Area_square_ang 385.4

PM7_COSMO_Volue_cubic_ang 467.76

PM7_Electron_Affinity_ev 0.447

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.7225

PM7_Electronigativity_ev 4.7225

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.608116740732078

OPENEYE_Name [(3~{R})-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,2-dimethylpropanoate

SMILES C(=O)(CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O)NCCS

Canonical_SMILES SCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O

InChI 1/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/f/h17-18H

InChI_3D 1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,13,12,1,14,2,3,15,16,17,18,19,22,20,21,23,24/E:(1,2,3)(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;;;s11;s2;s3s4s5s6;s7s8s12s14;s1s11;s2s10;d1;d2;d3;s14;s3s12;s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s22;s24;/rC:;1.2321,-2.866,0;0,-6.4641,0;-.366,-7.8301,0;1.366,-6.8301,0;1,-8.1962,0;-1.366,-4.366,0;-1,-3,0;-.5,-.866,0;.366,-1.366,0;0,1.7321,0;0,-4.7321,0;.5,2.5981,0;.366,-3.366,0;.5,-7.3301,0;-.5,-3.866,0;-.5,.866,0;1.2321,-1.866,0;1,0,0;2.0981,-3.366,0;-1,-6.4641,0;.866,-4.2321,0;.5,-5.5981,0;1,3.4641,0;-.116,-8.2631,0;-.616,-7.3971,0;-.799,-8.0801,0;1.616,-7.2631,0;1.116,-6.3971,0;1.799,-6.5801,0;.567,-8.4462,0;1.433,-7.9462,0;1.25,-8.6292,0;-1.116,-4.799,0;-1.616,-3.933,0;-1.799,-4.616,0;-.567,-2.75,0;-1.433,-3.25,0;-1.25,-2.567,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.433,1.4821,0;-.433,1.9821,0;.433,-4.4821,0;-.433,-4.9821,0;.067,2.8481,0;.933,2.3481,0;.116,-2.933,0;-1,.866,0;1.6651,-1.616,0;1.366,-4.2321,0;.75,3.8971,0;

Duplicates DB08408

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08408.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08408.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08408.sdf

Formula	C₁₆H₃₀N₂O₅S
MW	362.48
InChIKey	KVQSHCZSRKQWCB-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	1.2969
PSA	143.53
MR	94.8852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.42417
PM7_Total_Energy_ev	-4398.21643
PM7_Electronic_Energy_ev	-36030.52964
PM7_Dipole_Debye	3.87407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-0.447
PM7_COSMO_Area_square_ang	385.4
PM7_COSMO_Volue_cubic_ang	467.76
PM7_Electron_Affinity_ev	0.447
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.7225
PM7_Electronigativity_ev	4.7225
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.608116740732078
OPENEYE_Name	[(3~{R})-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,2-dimethylpropanoate
SMILES	C(=O)(CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O)NCCS
Canonical_SMILES	SCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O
InChI	1/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/f/h17-18H
InChI_3D	1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,13,12,1,14,2,3,15,16,17,18,19,22,20,21,23,24/E:(1,2,3)(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;;;s11;s2;s3s4s5s6;s7s8s12s14;s1s11;s2s10;d1;d2;d3;s14;s3s12;s13;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s17;s18;s22;s24;/rC:;1.2321,-2.866,0;0,-6.4641,0;-.366,-7.8301,0;1.366,-6.8301,0;1,-8.1962,0;-1.366,-4.366,0;-1,-3,0;-.5,-.866,0;.366,-1.366,0;0,1.7321,0;0,-4.7321,0;.5,2.5981,0;.366,-3.366,0;.5,-7.3301,0;-.5,-3.866,0;-.5,.866,0;1.2321,-1.866,0;1,0,0;2.0981,-3.366,0;-1,-6.4641,0;.866,-4.2321,0;.5,-5.5981,0;1,3.4641,0;-.116,-8.2631,0;-.616,-7.3971,0;-.799,-8.0801,0;1.616,-7.2631,0;1.116,-6.3971,0;1.799,-6.5801,0;.567,-8.4462,0;1.433,-7.9462,0;1.25,-8.6292,0;-1.116,-4.799,0;-1.616,-3.933,0;-1.799,-4.616,0;-.567,-2.75,0;-1.433,-3.25,0;-1.25,-2.567,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;.433,1.4821,0;-.433,1.9821,0;.433,-4.4821,0;-.433,-4.9821,0;.067,2.8481,0;.933,2.3481,0;.116,-2.933,0;-1,.866,0;1.6651,-1.616,0;1.366,-4.2321,0;.75,3.8971,0;
Duplicates	DB08408
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08408.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08408.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08408.sdf