CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183829 (98597)

Formula C₉H₁₄N₂O₄

MW 214.22

InChIKey ABQODICHRKAJFF-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.26888

PSA 99.42

MR 51.4495

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.74482

PM7_Total_Energy_ev -2848.58545

PM7_Electronic_Energy_ev -16807.35781

PM7_Dipole_Debye 5.19184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.61

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 246.01

PM7_COSMO_Volue_cubic_ang 262.06

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 10.61

PM7_Energy_Gap_ev 10.387

PM7_Global_Hardness_ev 5.1935

PM7_Global_Softness_ev 0.1925483777799172

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -1.298375

PM7_Electrophilicity_ev 2.8245376191393086

OPENEYE_Name (2~{R})-2-(~{tert}-butoxycarbonylamino)-2-cyano-propanoic acid

SMILES C(#N)C(C(=O)O)(C)NC(=O)OC(C)(C)C

Canonical_SMILES N#C[C@](C(=O)O)(NC(=O)OC(C)(C)C)C

InChI 1/C9H14N2O4/c1-8(2,3)15-7(14)11-9(4,5-10)6(12)13/h1-4H3,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C9H14N2O4/c1-8(2,3)15-7(14)11-9(4,5-10)6(12)13/h1-4H3,(H,11,14)(H,12,13)/t9-/m1/s1

AuxInfo 1/1/N:5,6,7,4,1,2,3,9,8,10,11,12,14,13,15/E:(1,2,3)(12,13)/F:5,6,7,4,1,2,3,9,8,10,11,14,12,13,15/E:(1,2,3)/rA:29cCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;;;;s1s2s4;s5s6s7;t1;s3s8;d2;d3;s2;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s14;/rC:;1,1,0;2.5,-.866,0;1,-1,0;3,-3.4641,0;3.366,-2.0981,0;1.634,-3.0981,0;1,0,0;2.5,-2.5981,0;-1,0,0;2,0,0;1.866,1.5,0;3.5,-.866,0;.134,1.5,0;2,-1.7321,0;.5,-1,0;1.5,-1,0;1,-1.5,0;2.567,-3.7141,0;3.433,-3.2141,0;3.25,-3.8971,0;3.616,-2.5311,0;3.116,-1.6651,0;3.799,-1.8481,0;1.384,-2.6651,0;1.884,-3.5311,0;1.201,-3.3481,0;2.25,.433,0;.134,2,0;

Duplicates ChEBI183829

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183829.sdf

Formula	C₉H₁₄N₂O₄
MW	214.22
InChIKey	ABQODICHRKAJFF-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.26888
PSA	99.42
MR	51.4495
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.74482
PM7_Total_Energy_ev	-2848.58545
PM7_Electronic_Energy_ev	-16807.35781
PM7_Dipole_Debye	5.19184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.61
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	246.01
PM7_COSMO_Volue_cubic_ang	262.06
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	10.61
PM7_Energy_Gap_ev	10.387
PM7_Global_Hardness_ev	5.1935
PM7_Global_Softness_ev	0.1925483777799172
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-1.298375
PM7_Electrophilicity_ev	2.8245376191393086
OPENEYE_Name	(2~{R})-2-(~{tert}-butoxycarbonylamino)-2-cyano-propanoic acid
SMILES	C(#N)C(C(=O)O)(C)NC(=O)OC(C)(C)C
Canonical_SMILES	N#C[C@](C(=O)O)(NC(=O)OC(C)(C)C)C
InChI	1/C9H14N2O4/c1-8(2,3)15-7(14)11-9(4,5-10)6(12)13/h1-4H3,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C9H14N2O4/c1-8(2,3)15-7(14)11-9(4,5-10)6(12)13/h1-4H3,(H,11,14)(H,12,13)/t9-/m1/s1
AuxInfo	1/1/N:5,6,7,4,1,2,3,9,8,10,11,12,14,13,15/E:(1,2,3)(12,13)/F:5,6,7,4,1,2,3,9,8,10,11,14,12,13,15/E:(1,2,3)/rA:29cCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;;;;s1s2s4;s5s6s7;t1;s3s8;d2;d3;s2;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s14;/rC:;1,1,0;2.5,-.866,0;1,-1,0;3,-3.4641,0;3.366,-2.0981,0;1.634,-3.0981,0;1,0,0;2.5,-2.5981,0;-1,0,0;2,0,0;1.866,1.5,0;3.5,-.866,0;.134,1.5,0;2,-1.7321,0;.5,-1,0;1.5,-1,0;1,-1.5,0;2.567,-3.7141,0;3.433,-3.2141,0;3.25,-3.8971,0;3.616,-2.5311,0;3.116,-1.6651,0;3.799,-1.8481,0;1.384,-2.6651,0;1.884,-3.5311,0;1.201,-3.3481,0;2.25,.433,0;.134,2,0;
Duplicates	ChEBI183829
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183829.sdf