CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179445_p0 (95440)

Formula C₈H₁₄N₂O₆

MW 234.21

InChIKey SQBNIUOYNOKDTI-IGJDIBMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -5.55

logP -1.1686

PSA 149.95

MR 50.9845

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.29411

PM7_Total_Energy_ev -3317.00985

PM7_Electronic_Energy_ev -18734.08097

PM7_Dipole_Debye 2.54196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.232

PM7_LUMO_Energy_ev 0.283

PM7_COSMO_Area_square_ang 256.15

PM7_COSMO_Volue_cubic_ang 267.94

PM7_Electron_Affinity_ev -0.283

PM7_Ionization_Energy_ev 10.232

PM7_Energy_Gap_ev 10.515

PM7_Global_Hardness_ev 5.2575

PM7_Global_Softness_ev 0.1902044698050404

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.314375

PM7_Electrophilicity_ev 2.3533666428911078

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{S})-1-carboxy-2-hydroxy-ethyl]amino]-5-oxo-pentanoic acid

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

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

InChI 1/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/f/h10,13,15H

InChI_3D 1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1

AuxInfo 1/1/N:5,4,6,7,8,1,2,3,9,10,16,11,12,14,13,15/E:(13,14)(15,16)/F:5,4,6,7,8,1,2,3,9,10,16,11,14,12,15,13/rA:30cCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s1s8;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s14;s15;s16;/rC:;-.634,-3.0981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;-1.7321,1.7321,0;.2321,-2.5981,0;-.866,3.2321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;.433,1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;-1.299,3.4821,0;.75,3.8971,0;

Duplicates ChEBI179445_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p0.sdf

Formula	C₈H₁₄N₂O₆
MW	234.21
InChIKey	SQBNIUOYNOKDTI-IGJDIBMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-5.55
logP	-1.1686
PSA	149.95
MR	50.9845
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.29411
PM7_Total_Energy_ev	-3317.00985
PM7_Electronic_Energy_ev	-18734.08097
PM7_Dipole_Debye	2.54196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.232
PM7_LUMO_Energy_ev	0.283
PM7_COSMO_Area_square_ang	256.15
PM7_COSMO_Volue_cubic_ang	267.94
PM7_Electron_Affinity_ev	-0.283
PM7_Ionization_Energy_ev	10.232
PM7_Energy_Gap_ev	10.515
PM7_Global_Hardness_ev	5.2575
PM7_Global_Softness_ev	0.1902044698050404
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.314375
PM7_Electrophilicity_ev	2.3533666428911078
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{S})-1-carboxy-2-hydroxy-ethyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)NC(C(=O)O)CO
Canonical_SMILES	OC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	1/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/f/h10,13,15H
InChI_3D	1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/t4-,5-/m0/s1
AuxInfo	1/1/N:5,4,6,7,8,1,2,3,9,10,16,11,12,14,13,15/E:(13,14)(15,16)/F:5,4,6,7,8,1,2,3,9,10,16,11,14,12,15,13/rA:30cCCCCCCCCNNOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s1s8;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s14;s15;s16;/rC:;-.634,-3.0981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;-.634,-4.0981,0;-1.7321,1.7321,0;.2321,-2.5981,0;-.866,3.2321,0;1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;.433,1.4821,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-1,.866,0;.6651,-2.8481,0;-1.299,3.4821,0;.75,3.8971,0;
Duplicates	ChEBI179445_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p0.sdf