CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191613_s0_p0 (105391)

Formula C₅H₉NO₆

MW 179.13

InChIKey SODSBJHVKSGOIZ-FLKJISBTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -5.32

logP -2.095

PSA 141.08

MR 34.7236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.74465

PM7_Total_Energy_ev -2694.16863

PM7_Electronic_Energy_ev -13411.02558

PM7_Dipole_Debye 3.37973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.298

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 182.3

PM7_COSMO_Volue_cubic_ang 190.25

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 10.298

PM7_Energy_Gap_ev 10.053

PM7_Global_Hardness_ev 5.0265

PM7_Global_Softness_ev 0.19894558838157764

PM7_Chemical_Potential_ev -5.2715

PM7_Electronigativity_ev 5.2715

PM7_Back_Donation_Energy_ev -1.256625

PM7_Electrophilicity_ev 2.764220854471302

OPENEYE_Name (2~{R},3~{S},4~{R})-2-amino-3,4-dihydroxy-pentanedioic acid

SMILES C(=O)(C(C(C(C(=O)O)O)O)N)O

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

InChI 1/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)/f/h9,11H

InChI_3D 1S/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)/t1-,2+,3-/m1/s1

AuxInfo 1/1/N:3,5,4,1,2,6,12,11,7,9,8,10/E:(9,10)(11,12)/F:3,5,4,1,2,6,12,11,9,7,10,8/rA:21cCCCCCNOOOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s3;d1;d2;s1;s2;s4;s5;s3;s4;s5;s6;s6;s9;s10;s11;s12;/rC:;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;2.9641,-1.866,0;-.5,.866,0;2.0981,-3.366,0;1.7321,-1,0;-.134,-2.2321,0;-.75,-1.299,0;.9821,-2.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-3.616,0;2.2321,-1,0;-.634,-2.2321,0;

Duplicates ChEBI191613_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p0.sdf

Formula	C₅H₉NO₆
MW	179.13
InChIKey	SODSBJHVKSGOIZ-FLKJISBTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-5.32
logP	-2.095
PSA	141.08
MR	34.7236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.74465
PM7_Total_Energy_ev	-2694.16863
PM7_Electronic_Energy_ev	-13411.02558
PM7_Dipole_Debye	3.37973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.298
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	182.3
PM7_COSMO_Volue_cubic_ang	190.25
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	10.298
PM7_Energy_Gap_ev	10.053
PM7_Global_Hardness_ev	5.0265
PM7_Global_Softness_ev	0.19894558838157764
PM7_Chemical_Potential_ev	-5.2715
PM7_Electronigativity_ev	5.2715
PM7_Back_Donation_Energy_ev	-1.256625
PM7_Electrophilicity_ev	2.764220854471302
OPENEYE_Name	(2~{R},3~{S},4~{R})-2-amino-3,4-dihydroxy-pentanedioic acid
SMILES	C(=O)(C(C(C(C(=O)O)O)O)N)O
Canonical_SMILES	OC(=O)[C@@H]([C@@H]([C@H](C(=O)O)O)O)N
InChI	1/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)/f/h9,11H
InChI_3D	1S/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)/t1-,2+,3-/m1/s1
AuxInfo	1/1/N:3,5,4,1,2,6,12,11,7,9,8,10/E:(9,10)(11,12)/F:3,5,4,1,2,6,12,11,9,7,10,8/rA:21cCCCCCNOOOOOOHHHHHHHHH/rB:;s1;s2;s3s4;s3;d1;d2;s1;s2;s4;s5;s3;s4;s5;s6;s6;s9;s10;s11;s12;/rC:;2.0981,-2.366,0;-.5,-.866,0;1.2321,-1.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;2.9641,-1.866,0;-.5,.866,0;2.0981,-3.366,0;1.7321,-1,0;-.134,-2.2321,0;-.75,-1.299,0;.9821,-2.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-3.616,0;2.2321,-1,0;-.634,-2.2321,0;
Duplicates	ChEBI191613_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191613_s0_p0.sdf