CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07696 (7174)

Formula C₁₁H₁₉NO₅

MW 245.27

InChIKey QKEQESWFLCEUCV-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 1.4227

PSA 81.7

MR 60.9897

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.51901

PM7_Total_Energy_ev -3271.7506

PM7_Electronic_Energy_ev -20841.50999

PM7_Dipole_Debye 2.30097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.756

PM7_LUMO_Energy_ev 0.247

PM7_COSMO_Area_square_ang 283.61

PM7_COSMO_Volue_cubic_ang 306.97

PM7_Electron_Affinity_ev -0.247

PM7_Ionization_Energy_ev 9.756

PM7_Energy_Gap_ev 10.003

PM7_Global_Hardness_ev 5.0015

PM7_Global_Softness_ev 0.19994001799460162

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.250375

PM7_Electrophilicity_ev 2.2598490702789165

OPENEYE_Name methyl (3~{S})-3-(~{tert}-butoxycarbonylamino)-4-oxo-pentanoate

SMILES C(=O)(C)C(CC(=O)OC)NC(=O)OC(C)(C)C

Canonical_SMILES COC(=O)C[C@@H](C(=O)C)NC(=O)OC(C)(C)C

InChI 1/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/f/h12H

InChI_3D 1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1

AuxInfo 1/1/N:4,5,6,7,8,9,1,10,2,3,11,12,13,14,15,16,17/E:(2,3,4)/F:m/E:m/rA:36cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;s2;s1s9;s5s6s7;s3s10;d1;d2;d3;s2s8;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:;-1.5,2.5981,0;.366,2.366,0;-.5,-.866,0;1.2321,4.866,0;.2321,3.866,0;2.2321,3.866,0;-3,3.4641,0;-1,1.7321,0;-.5,.866,0;1.2321,3.866,0;.366,1.366,0;1,0,0;-1,3.4641,0;-.5,2.866,0;-2.5,2.5981,0;1.2321,2.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.7321,4.866,0;.7321,4.866,0;1.2321,5.366,0;.2321,4.366,0;-.2679,3.866,0;.2321,3.366,0;2.2321,3.366,0;2.2321,4.366,0;2.7321,3.866,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;.799,1.116,0;

Duplicates DB07696

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07696.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07696.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07696.sdf

Formula	C₁₁H₁₉NO₅
MW	245.27
InChIKey	QKEQESWFLCEUCV-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	1.4227
PSA	81.7
MR	60.9897
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.51901
PM7_Total_Energy_ev	-3271.7506
PM7_Electronic_Energy_ev	-20841.50999
PM7_Dipole_Debye	2.30097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.756
PM7_LUMO_Energy_ev	0.247
PM7_COSMO_Area_square_ang	283.61
PM7_COSMO_Volue_cubic_ang	306.97
PM7_Electron_Affinity_ev	-0.247
PM7_Ionization_Energy_ev	9.756
PM7_Energy_Gap_ev	10.003
PM7_Global_Hardness_ev	5.0015
PM7_Global_Softness_ev	0.19994001799460162
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.250375
PM7_Electrophilicity_ev	2.2598490702789165
OPENEYE_Name	methyl (3~{S})-3-(~{tert}-butoxycarbonylamino)-4-oxo-pentanoate
SMILES	C(=O)(C)C(CC(=O)OC)NC(=O)OC(C)(C)C
Canonical_SMILES	COC(=O)C[C@@H](C(=O)C)NC(=O)OC(C)(C)C
InChI	1/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/f/h12H
InChI_3D	1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
AuxInfo	1/1/N:4,5,6,7,8,9,1,10,2,3,11,12,13,14,15,16,17/E:(2,3,4)/F:m/E:m/rA:36cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;s2;s1s9;s5s6s7;s3s10;d1;d2;d3;s2s8;s3s11;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s12;/rC:;-1.5,2.5981,0;.366,2.366,0;-.5,-.866,0;1.2321,4.866,0;.2321,3.866,0;2.2321,3.866,0;-3,3.4641,0;-1,1.7321,0;-.5,.866,0;1.2321,3.866,0;.366,1.366,0;1,0,0;-1,3.4641,0;-.5,2.866,0;-2.5,2.5981,0;1.2321,2.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.7321,4.866,0;.7321,4.866,0;1.2321,5.366,0;.2321,4.366,0;-.2679,3.866,0;.2321,3.366,0;2.2321,3.366,0;2.2321,4.366,0;2.7321,3.866,0;-3.433,3.2141,0;-2.567,3.7141,0;-3.25,3.8971,0;-.567,1.9821,0;-1.433,1.4821,0;-.933,.616,0;.799,1.116,0;
Duplicates	DB07696
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07696.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07696.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07696.sdf