CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189248 (103499)

Formula C₁₂H₁₉NO₇

MW 289.28

InChIKey PEEDQHGRWFGQDK-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.05

logP -0.0585

PSA 108

MR 66.6547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.04948

PM7_Total_Energy_ev -3984.64393

PM7_Electronic_Energy_ev -26580.2557

PM7_Dipole_Debye 7.14434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.082

PM7_LUMO_Energy_ev 0.192

PM7_COSMO_Area_square_ang 321.94

PM7_COSMO_Volue_cubic_ang 343.87

PM7_Electron_Affinity_ev -0.192

PM7_Ionization_Energy_ev 10.082

PM7_Energy_Gap_ev 10.274

PM7_Global_Hardness_ev 5.137

PM7_Global_Softness_ev 0.19466614755693984

PM7_Chemical_Potential_ev -4.945

PM7_Electronigativity_ev 4.945

PM7_Back_Donation_Energy_ev -1.28425

PM7_Electrophilicity_ev 2.3800880864317695

OPENEYE_Name diethyl 2-[(3-ethoxy-3-oxo-propanoyl)amino]propanedioate

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

Canonical_SMILES CCOC(=O)CC(=O)NC(C(=O)OCC)C(=O)OCC

InChI 1/C12H19NO7/c1-4-18-9(15)7-8(14)13-10(11(16)19-5-2)12(17)20-6-3/h10H,4-7H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H19NO7/c1-4-18-9(15)7-8(14)13-10(11(16)19-5-2)12(17)20-6-3/h10H,4-7H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:5,6,7,9,10,11,8,1,2,12,3,4,13,14,15,16,17,18,19,20/E:(2,3)(5,6)(11,12)(16,17)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s5;s6;s7;s3s4;s1s12;d1;d2;d3;d4;s2s9;s3s10;s4s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-1,-1.7321,0;-.866,2.2321,0;.866,1.2321,0;-3,-3.4641,0;.866,4.2321,0;3.4641,.732,0;-.5,-.866,0;-2.5,-2.5981,0;0,3.7321,0;2.5981,1.232,0;0,1.7321,0;-.5,.866,0;1,0,0;-.5,-2.5981,0;-1.7321,1.7321,0;.866,.2321,0;-2,-1.7321,0;-.866,3.2321,0;1.7321,1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;.616,4.6651,0;1.116,3.799,0;1.299,4.4821,0;3.7141,1.1651,0;3.2141,.299,0;3.8971,.482,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-2.8481,0;-2.933,-2.3481,0;.25,3.299,0;-.25,4.1651,0;2.3481,.799,0;2.8481,1.6651,0;.25,2.1651,0;-1,.866,0;

Duplicates ChEBI189248

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189248.sdf

Formula	C₁₂H₁₉NO₇
MW	289.28
InChIKey	PEEDQHGRWFGQDK-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.05
logP	-0.0585
PSA	108
MR	66.6547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.04948
PM7_Total_Energy_ev	-3984.64393
PM7_Electronic_Energy_ev	-26580.2557
PM7_Dipole_Debye	7.14434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.082
PM7_LUMO_Energy_ev	0.192
PM7_COSMO_Area_square_ang	321.94
PM7_COSMO_Volue_cubic_ang	343.87
PM7_Electron_Affinity_ev	-0.192
PM7_Ionization_Energy_ev	10.082
PM7_Energy_Gap_ev	10.274
PM7_Global_Hardness_ev	5.137
PM7_Global_Softness_ev	0.19466614755693984
PM7_Chemical_Potential_ev	-4.945
PM7_Electronigativity_ev	4.945
PM7_Back_Donation_Energy_ev	-1.28425
PM7_Electrophilicity_ev	2.3800880864317695
OPENEYE_Name	diethyl 2-[(3-ethoxy-3-oxo-propanoyl)amino]propanedioate
SMILES	C(=O)(CC(=O)OCC)NC(C(=O)OCC)C(=O)OCC
Canonical_SMILES	CCOC(=O)CC(=O)NC(C(=O)OCC)C(=O)OCC
InChI	1/C12H19NO7/c1-4-18-9(15)7-8(14)13-10(11(16)19-5-2)12(17)20-6-3/h10H,4-7H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H19NO7/c1-4-18-9(15)7-8(14)13-10(11(16)19-5-2)12(17)20-6-3/h10H,4-7H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:5,6,7,9,10,11,8,1,2,12,3,4,13,14,15,16,17,18,19,20/E:(2,3)(5,6)(11,12)(16,17)(19,20)/F:m/E:m/rA:39nCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s5;s6;s7;s3s4;s1s12;d1;d2;d3;d4;s2s9;s3s10;s4s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;/rC:;-1,-1.7321,0;-.866,2.2321,0;.866,1.2321,0;-3,-3.4641,0;.866,4.2321,0;3.4641,.732,0;-.5,-.866,0;-2.5,-2.5981,0;0,3.7321,0;2.5981,1.232,0;0,1.7321,0;-.5,.866,0;1,0,0;-.5,-2.5981,0;-1.7321,1.7321,0;.866,.2321,0;-2,-1.7321,0;-.866,3.2321,0;1.7321,1.7321,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;.616,4.6651,0;1.116,3.799,0;1.299,4.4821,0;3.7141,1.1651,0;3.2141,.299,0;3.8971,.482,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-2.8481,0;-2.933,-2.3481,0;.25,3.299,0;-.25,4.1651,0;2.3481,.799,0;2.8481,1.6651,0;.25,2.1651,0;-1,.866,0;
Duplicates	ChEBI189248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189248.sdf