CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08328 (7916)

Formula C₁₆H₃₀N₂O₆

MW 346.42

InChIKey BUEKNBNKVUKNIB-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 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.3594

PSA 124.96

MR 88.118

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.01695

PM7_Total_Energy_ev -4516.63336

PM7_Electronic_Energy_ev -36312.86756

PM7_Dipole_Debye 4.32746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.787

PM7_LUMO_Energy_ev 0.713

PM7_COSMO_Area_square_ang 374.16

PM7_COSMO_Volue_cubic_ang 450.48

PM7_Electron_Affinity_ev -0.713

PM7_Ionization_Energy_ev 9.787

PM7_Energy_Gap_ev 10.5

PM7_Global_Hardness_ev 5.25

PM7_Global_Softness_ev 0.19047619047619047

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.3125

PM7_Electrophilicity_ev 1.9604160952380953

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

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

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

InChI 1/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/f/h17-18H

InChI_3D 1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,10,11,12,13,1,14,2,3,15,16,17,18,22,19,23,20,21,24/E:(1,2,3)(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;;s11;;s2;s3s4s5s6;s7s8s13s14;s1s11;s2s10;d1;d2;d3;s12;s14;s3s13;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;s23;/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;.5,2.5981,0;0,-4.7321,0;.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;1,3.4641,0;.866,-4.2321,0;.5,-5.5981,0;-.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;.067,2.8481,0;.933,2.3481,0;.433,-4.4821,0;-.433,-4.9821,0;.116,-2.933,0;-1,.866,0;1.6651,-1.616,0;.75,3.8971,0;1.366,-4.2321,0;

Duplicates DB08328

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08328.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08328.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08328.sdf

Formula	C₁₆H₃₀N₂O₆
MW	346.42
InChIKey	BUEKNBNKVUKNIB-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	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.3594
PSA	124.96
MR	88.118
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.01695
PM7_Total_Energy_ev	-4516.63336
PM7_Electronic_Energy_ev	-36312.86756
PM7_Dipole_Debye	4.32746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.787
PM7_LUMO_Energy_ev	0.713
PM7_COSMO_Area_square_ang	374.16
PM7_COSMO_Volue_cubic_ang	450.48
PM7_Electron_Affinity_ev	-0.713
PM7_Ionization_Energy_ev	9.787
PM7_Energy_Gap_ev	10.5
PM7_Global_Hardness_ev	5.25
PM7_Global_Softness_ev	0.19047619047619047
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.3125
PM7_Electrophilicity_ev	1.9604160952380953
OPENEYE_Name	[(3~{R})-3-hydroxy-4-[[3-(2-hydroxyethylamino)-3-oxo-propyl]amino]-2,2-dimethyl-4-oxo-butyl] 2,2-dimethylpropanoate
SMILES	C(=O)(CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O)NCCO
Canonical_SMILES	OCCNC(=O)CCNC(=O)[C@@H](C(COC(=O)C(C)(C)C)(C)C)O
InChI	1/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/f/h17-18H
InChI_3D	1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,10,11,12,13,1,14,2,3,15,16,17,18,22,19,23,20,21,24/E:(1,2,3)(4,5)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s9;;s11;;s2;s3s4s5s6;s7s8s13s14;s1s11;s2s10;d1;d2;d3;s12;s14;s3s13;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;s23;/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;.5,2.5981,0;0,-4.7321,0;.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;1,3.4641,0;.866,-4.2321,0;.5,-5.5981,0;-.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;.067,2.8481,0;.933,2.3481,0;.433,-4.4821,0;-.433,-4.9821,0;.116,-2.933,0;-1,.866,0;1.6651,-1.616,0;.75,3.8971,0;1.366,-4.2321,0;
Duplicates	DB08328
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08328.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08328.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08328.sdf