CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28330_p0 (8160)

Formula C₄H₉NO₄

MW 135.12

InChIKey JBNUARFQOCGDRK-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.52

logP -1.5482

PSA 103.78

MR 28.1448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.68909

PM7_Total_Energy_ev -1980.37197

PM7_Electronic_Energy_ev -8794.68578

PM7_Dipole_Debye 2.05804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.312

PM7_LUMO_Energy_ev 0.134

PM7_COSMO_Area_square_ang 156.64

PM7_COSMO_Volue_cubic_ang 155.35

PM7_Electron_Affinity_ev -0.134

PM7_Ionization_Energy_ev 10.312

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 2.479218935477695

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

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

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

InChI 1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/f/h8H

InChI_3D 1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1

AuxInfo 1/1/N:2,4,3,1,5,8,9,6,7/E:(8,9)/F:2,4,3,1,5,8,9,7,6/rA:18cCCCCNOOOOHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s2;s4;s2;s2;s3;s4;s5;s5;s7;s8;s9;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;-.134,-2.2321,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-2.116,0;.116,-2.6651,0;

Duplicates ChEBI28330_p0;ChEBI168935_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p0.sdf

Formula	C₄H₉NO₄
MW	135.12
InChIKey	JBNUARFQOCGDRK-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.52
logP	-1.5482
PSA	103.78
MR	28.1448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.68909
PM7_Total_Energy_ev	-1980.37197
PM7_Electronic_Energy_ev	-8794.68578
PM7_Dipole_Debye	2.05804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.312
PM7_LUMO_Energy_ev	0.134
PM7_COSMO_Area_square_ang	156.64
PM7_COSMO_Volue_cubic_ang	155.35
PM7_Electron_Affinity_ev	-0.134
PM7_Ionization_Energy_ev	10.312
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	2.479218935477695
OPENEYE_Name	(2~{S},3~{S})-2-amino-3,4-dihydroxy-butanoic acid
SMILES	C(=O)(C(C(CO)O)N)O
Canonical_SMILES	OC[C@H]([C@@H](C(=O)O)N)O
InChI	1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/f/h8H
InChI_3D	1S/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1
AuxInfo	1/1/N:2,4,3,1,5,8,9,6,7/E:(8,9)/F:2,4,3,1,5,8,9,7,6/rA:18cCCCCNOOOOHHHHHHHHH/rB:;s1;s2s3;s3;d1;s1;s2;s4;s2;s2;s3;s4;s5;s5;s7;s8;s9;/rC:;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.0981,-2.366,0;-.134,-2.2321,0;1.4821,-1.433,0;.9821,-2.299,0;-.75,-1.299,0;.616,-.933,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;2.5311,-2.116,0;.116,-2.6651,0;
Duplicates	ChEBI28330_p0;ChEBI168935_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28330_p0.sdf