CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196130 (2538885)

Formula C₁₁H₁₉NO₅

MW 245.27

InChIKey CEAXPAWARAYIQR-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 9

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 0.17

logP 0.6443

PSA 81.7

MR 60.5627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.23906

PM7_Total_Energy_ev -3271.56412

PM7_Electronic_Energy_ev -20342.58891

PM7_Dipole_Debye 1.38303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev 0.529

PM7_COSMO_Area_square_ang 287.84

PM7_COSMO_Volue_cubic_ang 307.67

PM7_Electron_Affinity_ev -0.529

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 10.501

PM7_Global_Hardness_ev 5.2505

PM7_Global_Softness_ev 0.19045805161413198

PM7_Chemical_Potential_ev -4.7215

PM7_Electronigativity_ev 4.7215

PM7_Back_Donation_Energy_ev -1.312625

PM7_Electrophilicity_ev 2.1228989858108753

OPENEYE_Name methyl (2~{R})-2-[(4-methoxy-4-oxo-butanoyl)amino]-3-methyl-butanoate

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

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

InChI 1/C11H19NO5/c1-7(2)10(11(15)17-4)12-8(13)5-6-9(14)16-3/h7,10H,5-6H2,1-4H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H19NO5/c1-7(2)10(11(15)17-4)12-8(13)5-6-9(14)16-3/h7,10H,5-6H2,1-4H3,(H,12,13)/t10-/m1/s1

AuxInfo 1/1/N:4,5,6,7,8,9,11,1,2,10,3,12,13,14,15,16,17/E:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3;s4s5s10;s1s10;d1;d2;d3;s2s6;s3s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;1.366,2.0981,0;1.7321,.7321,0;-3,-3.4641,0;0,3.7321,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-1,-3.4641,0;-1.7321,1.7321,0;-2.5,-2.5981,0;-.866,3.2321,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.25,4.1651,0;.25,3.299,0;.433,3.9821,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;.616,.799,0;-1,.866,0;

Duplicates CHEMBL5196130

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196130.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196130.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196130.sdf

Formula	C₁₁H₁₉NO₅
MW	245.27
InChIKey	CEAXPAWARAYIQR-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	9
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	0.17
logP	0.6443
PSA	81.7
MR	60.5627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.23906
PM7_Total_Energy_ev	-3271.56412
PM7_Electronic_Energy_ev	-20342.58891
PM7_Dipole_Debye	1.38303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	0.529
PM7_COSMO_Area_square_ang	287.84
PM7_COSMO_Volue_cubic_ang	307.67
PM7_Electron_Affinity_ev	-0.529
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	10.501
PM7_Global_Hardness_ev	5.2505
PM7_Global_Softness_ev	0.19045805161413198
PM7_Chemical_Potential_ev	-4.7215
PM7_Electronigativity_ev	4.7215
PM7_Back_Donation_Energy_ev	-1.312625
PM7_Electrophilicity_ev	2.1228989858108753
OPENEYE_Name	methyl (2~{R})-2-[(4-methoxy-4-oxo-butanoyl)amino]-3-methyl-butanoate
SMILES	C(=O)(CCC(=O)OC)NC(C(=O)OC)C(C)C
Canonical_SMILES	COC(=O)CCC(=O)N[C@@H](C(=O)OC)C(C)C
InChI	1/C11H19NO5/c1-7(2)10(11(15)17-4)12-8(13)5-6-9(14)16-3/h7,10H,5-6H2,1-4H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H19NO5/c1-7(2)10(11(15)17-4)12-8(13)5-6-9(14)16-3/h7,10H,5-6H2,1-4H3,(H,12,13)/t10-/m1/s1
AuxInfo	1/1/N:4,5,6,7,8,9,11,1,2,10,3,12,13,14,15,16,17/E:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3;s4s5s10;s1s10;d1;d2;d3;s2s6;s3s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;/rC:;-1.5,-2.5981,0;-.866,2.2321,0;1.366,2.0981,0;1.7321,.7321,0;-3,-3.4641,0;0,3.7321,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;.866,1.2321,0;-.5,.866,0;1,0,0;-1,-3.4641,0;-1.7321,1.7321,0;-2.5,-2.5981,0;-.866,3.2321,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.25,4.1651,0;.25,3.299,0;.433,3.9821,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;.616,.799,0;-1,.866,0;
Duplicates	CHEMBL5196130
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196130.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196130.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196130.sdf