CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195586_s0_p0 (108619)

Formula C₈H₁₄N₂O₇

MW 250.21

InChIKey YFLQCMTWKKHGNE-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.39

logP -1.0999

PSA 162.17

MR 51.4884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.21062

PM7_Total_Energy_ev -3608.94966

PM7_Electronic_Energy_ev -21648.04681

PM7_Dipole_Debye 2.72871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.259

PM7_LUMO_Energy_ev -0.988

PM7_COSMO_Area_square_ang 259.27

PM7_COSMO_Volue_cubic_ang 284.06

PM7_Electron_Affinity_ev 0.988

PM7_Ionization_Energy_ev 10.259

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -5.6235

PM7_Electronigativity_ev 5.6235

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 3.411040044223924

OPENEYE_Name (4~{R})-4-amino-5-[(2~{S})-2-amino-3-hydroxy-propanoyl]peroxy-5-oxo-pentanoic acid

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

Canonical_SMILES OC[C@@H](C(=O)OOC(=O)[C@@H](CCC(=O)O)N)N

InChI 1/C8H14N2O7/c9-4(1-2-6(12)13)7(14)16-17-8(15)5(10)3-11/h4-5,11H,1-3,9-10H2,(H,12,13)/f/h12H

InChI_3D 1S/C8H14N2O7/c9-4(1-2-6(12)13)7(14)16-17-8(15)5(10)3-11/h4-5,11H,1-3,9-10H2,(H,12,13)/t4-,5+/m1/s1

AuxInfo 1/1/N:5,4,6,7,8,1,2,3,9,10,15,11,14,12,13,16,17/E:(12,13)/F:5,4,6,7,8,1,2,3,9,10,15,14,11,12,13,16,17/rA:31cCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s8;d1;d2;d3;s1;s6;s2;s3s16;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s14;s15;/rC:;-2.366,-2.0981,0;-4.9641,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-5.3301,-1.232,0;-1.5,-2.5981,0;-5.8301,-2.0981,0;-2,-3.4641,0;-6.3301,-2.9641,0;1,0,0;-2.366,-1.0981,0;-4.9641,-3.5981,0;-.5,.866,0;-4.8301,-.366,0;-3.2321,-2.5981,0;-4.0981,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.7631,-.982,0;-4.8971,-1.482,0;-1.067,-2.8481,0;-6.2631,-1.8481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-6.0801,-3.3971,0;-6.8301,-2.9641,0;-.25,1.299,0;-5.0801,.067,0;

Duplicates ChEBI195586_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p0.sdf

Formula	C₈H₁₄N₂O₇
MW	250.21
InChIKey	YFLQCMTWKKHGNE-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.39
logP	-1.0999
PSA	162.17
MR	51.4884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.21062
PM7_Total_Energy_ev	-3608.94966
PM7_Electronic_Energy_ev	-21648.04681
PM7_Dipole_Debye	2.72871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.259
PM7_LUMO_Energy_ev	-0.988
PM7_COSMO_Area_square_ang	259.27
PM7_COSMO_Volue_cubic_ang	284.06
PM7_Electron_Affinity_ev	0.988
PM7_Ionization_Energy_ev	10.259
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-5.6235
PM7_Electronigativity_ev	5.6235
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	3.411040044223924
OPENEYE_Name	(4~{R})-4-amino-5-[(2~{S})-2-amino-3-hydroxy-propanoyl]peroxy-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)OOC(=O)C(CO)N)N)O
Canonical_SMILES	OC[C@@H](C(=O)OOC(=O)[C@@H](CCC(=O)O)N)N
InChI	1/C8H14N2O7/c9-4(1-2-6(12)13)7(14)16-17-8(15)5(10)3-11/h4-5,11H,1-3,9-10H2,(H,12,13)/f/h12H
InChI_3D	1S/C8H14N2O7/c9-4(1-2-6(12)13)7(14)16-17-8(15)5(10)3-11/h4-5,11H,1-3,9-10H2,(H,12,13)/t4-,5+/m1/s1
AuxInfo	1/1/N:5,4,6,7,8,1,2,3,9,10,15,11,14,12,13,16,17/E:(12,13)/F:5,4,6,7,8,1,2,3,9,10,15,14,11,12,13,16,17/rA:31cCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s8;d1;d2;d3;s1;s6;s2;s3s16;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s14;s15;/rC:;-2.366,-2.0981,0;-4.9641,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;-5.3301,-1.232,0;-1.5,-2.5981,0;-5.8301,-2.0981,0;-2,-3.4641,0;-6.3301,-2.9641,0;1,0,0;-2.366,-1.0981,0;-4.9641,-3.5981,0;-.5,.866,0;-4.8301,-.366,0;-3.2321,-2.5981,0;-4.0981,-2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-5.7631,-.982,0;-4.8971,-1.482,0;-1.067,-2.8481,0;-6.2631,-1.8481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;-6.0801,-3.3971,0;-6.8301,-2.9641,0;-.25,1.299,0;-5.0801,.067,0;
Duplicates	ChEBI195586_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195586_s0_p0.sdf