CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47980_p0 (13877)

Formula C₅H₉NO₄

MW 147.13

InChIKey LXRUAYBIUSUULX-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -6.65

logP -0.1807

PSA 100.62

MR 32.4

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.94463

PM7_Total_Energy_ev -2103.91394

PM7_Electronic_Energy_ev -9719.73958

PM7_Dipole_Debye 2.66084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.391

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 168.04

PM7_COSMO_Volue_cubic_ang 171.5

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 10.391

PM7_Energy_Gap_ev 10.51

PM7_Global_Hardness_ev 5.255

PM7_Global_Softness_ev 0.19029495718363462

PM7_Chemical_Potential_ev -5.136

PM7_Electronigativity_ev 5.136

PM7_Back_Donation_Energy_ev -1.31375

PM7_Electrophilicity_ev 2.5098473834443387

OPENEYE_Name (2~{S},3~{S})-2-amino-3-methyl-butanedioic acid

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

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

InChI 1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H

InChI_3D 1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1

AuxInfo 1/1/N:3,4,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;;s1s3;s2s4;s5;d1;d2;s1;s2;s3;s3;s3;s4;s5;s6;s6;s9;s10;/rC:;-.134,-2.2321,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;1,0,0;-1.134,-2.2321,0;-.5,.866,0;.366,-3.0981,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;-.75,-1.299,0;.616,-.933,0;1.6651,-1.616,0;1.2321,-2.366,0;-.25,1.299,0;.116,-3.5311,0;

Duplicates ChEBI47980_p0;ChEBI194704_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47980_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47980_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47980_p0.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	LXRUAYBIUSUULX-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-6.65
logP	-0.1807
PSA	100.62
MR	32.4
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.94463
PM7_Total_Energy_ev	-2103.91394
PM7_Electronic_Energy_ev	-9719.73958
PM7_Dipole_Debye	2.66084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.391
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	168.04
PM7_COSMO_Volue_cubic_ang	171.5
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	10.391
PM7_Energy_Gap_ev	10.51
PM7_Global_Hardness_ev	5.255
PM7_Global_Softness_ev	0.19029495718363462
PM7_Chemical_Potential_ev	-5.136
PM7_Electronigativity_ev	5.136
PM7_Back_Donation_Energy_ev	-1.31375
PM7_Electrophilicity_ev	2.5098473834443387
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-methyl-butanedioic acid
SMILES	C(=O)(C(C)C(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@H]([C@@H](C(=O)O)C)N
InChI	1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
InChI_3D	1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
AuxInfo	1/1/N:3,4,5,1,2,6,7,9,8,10/E:(7,8)(9,10)/F:3,4,5,1,2,6,9,7,10,8/rA:19cCCCCCNOOOOHHHHHHHHH/rB:;;s1s3;s2s4;s5;d1;d2;s1;s2;s3;s3;s3;s4;s5;s6;s6;s9;s10;/rC:;-.134,-2.2321,0;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;1,0,0;-1.134,-2.2321,0;-.5,.866,0;.366,-3.0981,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;-.75,-1.299,0;.616,-.933,0;1.6651,-1.616,0;1.2321,-2.366,0;-.25,1.299,0;.116,-3.5311,0;
Duplicates	ChEBI47980_p0;ChEBI194704_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47980_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47980_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47980_p0.sdf