CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16834_p0 (5941)

Formula C₈H₁₄N₂O₅

MW 218.21

InChIKey WQXXXVRAFAKQJM-TUSFSZEUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.83

logP -0.141

PSA 129.72

MR 49.8227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.91115

PM7_Total_Energy_ev -3022.02602

PM7_Electronic_Energy_ev -16679.63144

PM7_Dipole_Debye 3.30524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev 0.195

PM7_COSMO_Area_square_ang 247.55

PM7_COSMO_Volue_cubic_ang 255.09

PM7_Electron_Affinity_ev -0.195

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 10.462

PM7_Global_Hardness_ev 5.231

PM7_Global_Softness_ev 0.19116803670426305

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -1.30775

PM7_Electrophilicity_ev 2.4241345822978397

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{R})-1-carboxyethyl]amino]-5-oxo-pentanoic acid

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

Canonical_SMILES O=C(N[C@@H](C(=O)O)C)CC[C@@H](C(=O)O)N

InChI 1/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1

AuxInfo 1/1/N:4,6,5,7,8,1,2,3,9,10,11,12,14,13,15/E:(12,13)(14,15)/F:4,6,5,7,8,1,2,3,9,10,11,14,12,15,13/rA:29cCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4;s3s6;s8;s1s7;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s14;s15;/rC:;-.866,2.2321,0;-.634,-3.0981,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.634,-4.0981,0;-.866,3.2321,0;.2321,-2.5981,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;-1.299,3.4821,0;.6651,-2.8481,0;

Duplicates ChEBI16834_p0;ChEBI50619_p0;ChEBI50621_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p0.sdf

Formula	C₈H₁₄N₂O₅
MW	218.21
InChIKey	WQXXXVRAFAKQJM-TUSFSZEUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.83
logP	-0.141
PSA	129.72
MR	49.8227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.91115
PM7_Total_Energy_ev	-3022.02602
PM7_Electronic_Energy_ev	-16679.63144
PM7_Dipole_Debye	3.30524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	0.195
PM7_COSMO_Area_square_ang	247.55
PM7_COSMO_Volue_cubic_ang	255.09
PM7_Electron_Affinity_ev	-0.195
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	10.462
PM7_Global_Hardness_ev	5.231
PM7_Global_Softness_ev	0.19116803670426305
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-1.30775
PM7_Electrophilicity_ev	2.4241345822978397
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{R})-1-carboxyethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)O)C
Canonical_SMILES	O=C(N[C@@H](C(=O)O)C)CC[C@@H](C(=O)O)N
InChI	1/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C8H14N2O5/c1-4(7(12)13)10-6(11)3-2-5(9)8(14)15/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t4-,5+/m1/s1
AuxInfo	1/1/N:4,6,5,7,8,1,2,3,9,10,11,12,14,13,15/E:(12,13)(14,15)/F:4,6,5,7,8,1,2,3,9,10,11,14,12,15,13/rA:29cCCCCCCCCNNOOOOOHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4;s3s6;s8;s1s7;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s14;s15;/rC:;-.866,2.2321,0;-.634,-3.0981,0;.866,1.2321,0;-.5,-.866,0;-1,-1.7321,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.634,-4.0981,0;-.866,3.2321,0;.2321,-2.5981,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.25,2.1651,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;-1.299,3.4821,0;.6651,-2.8481,0;
Duplicates	ChEBI16834_p0;ChEBI50619_p0;ChEBI50621_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p0.sdf