CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16834_p7 (5942)

Formula C₈H₁₃N₂O₅

MW 217.2

InChIKey WQXXXVRAFAKQJM-IHGCPJBUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.41

logP -1.5581

PSA 131.34

MR 51.0804

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.88379

PM7_Total_Energy_ev -3010.44858

PM7_Electronic_Energy_ev -17546.60244

PM7_Dipole_Debye 10.88685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.12

PM7_LUMO_Energy_ev 3.608

PM7_COSMO_Area_square_ang 224.14

PM7_COSMO_Volue_cubic_ang 244.74

PM7_Electron_Affinity_ev -3.608

PM7_Ionization_Energy_ev 6.12

PM7_Energy_Gap_ev 9.728

PM7_Global_Hardness_ev 4.864

PM7_Global_Softness_ev 0.20559210526315788

PM7_Chemical_Potential_ev -1.256

PM7_Electronigativity_ev 1.256

PM7_Back_Donation_Energy_ev -1.216

PM7_Electrophilicity_ev 0.16216447368421052

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-1-carboxylatoethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)[O-])C

Canonical_SMILES O=C(N[C@@H](C(=O)O)C)CC[C@@H](C(=O)O)[NH3+]

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)/p-1/fC8H13N2O5/h9-10H/q-1

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)/p+1/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:m/E:m/rA:28cCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHH/rB:;;;s1;s5;s2s4;s3s6;s8;s1s7;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s9;/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;.2321,-2.5981,0;-.866,3.2321,0;-.634,-4.0981,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates ChEBI16834_p7;ChEBI50619_p7;ChEBI50621_s0_p7;ChEBI57915;ChEBI133091

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p7.sdf

Formula	C₈H₁₃N₂O₅
MW	217.2
InChIKey	WQXXXVRAFAKQJM-IHGCPJBUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.41
logP	-1.5581
PSA	131.34
MR	51.0804
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.88379
PM7_Total_Energy_ev	-3010.44858
PM7_Electronic_Energy_ev	-17546.60244
PM7_Dipole_Debye	10.88685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.12
PM7_LUMO_Energy_ev	3.608
PM7_COSMO_Area_square_ang	224.14
PM7_COSMO_Volue_cubic_ang	244.74
PM7_Electron_Affinity_ev	-3.608
PM7_Ionization_Energy_ev	6.12
PM7_Energy_Gap_ev	9.728
PM7_Global_Hardness_ev	4.864
PM7_Global_Softness_ev	0.20559210526315788
PM7_Chemical_Potential_ev	-1.256
PM7_Electronigativity_ev	1.256
PM7_Back_Donation_Energy_ev	-1.216
PM7_Electrophilicity_ev	0.16216447368421052
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-carboxylatoethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)[O-])C
Canonical_SMILES	O=C(N[C@@H](C(=O)O)C)CC[C@@H](C(=O)O)[NH3+]
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)/p-1/fC8H13N2O5/h9-10H/q-1
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)/p+1/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:m/E:m/rA:28cCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHH/rB:;;;s1;s5;s2s4;s3s6;s8;s1s7;d1;d2;d3;s2;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s9;/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;.2321,-2.5981,0;-.866,3.2321,0;-.634,-4.0981,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	ChEBI16834_p7;ChEBI50619_p7;ChEBI50621_s0_p7;ChEBI57915;ChEBI133091
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16834_p7.sdf