CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16378_p0 (5602)

Formula C₅H₇NO₄

MW 145.11

InChIKey LXRUAYBIUSUULX-FEXHRRMDNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -5.23

logP -0.1807

PSA 100.62

MR 32.4

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.78519

PM7_Total_Energy_ev -2076.7987

PM7_Electronic_Energy_ev -9169.54452

PM7_Dipole_Debye 7.65669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.061

PM7_LUMO_Energy_ev 10.132

PM7_COSMO_Area_square_ang 163.95

PM7_COSMO_Volue_cubic_ang 165.99

PM7_Electron_Affinity_ev -10.132

PM7_Ionization_Energy_ev 1.061

PM7_Energy_Gap_ev 11.193

PM7_Global_Hardness_ev 5.5965

PM7_Global_Softness_ev 0.17868310551237382

PM7_Chemical_Potential_ev 4.5355

PM7_Electronigativity_ev -4.5355

PM7_Back_Donation_Energy_ev -1.399125

PM7_Electrophilicity_ev 1.8378236621102475

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

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)/p-2/fC5H7NO4/q-2

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:m/E:m/rA:17cCCCCCNO-O-OOHHHHHHH/rB:;;s1s3;s2s4;s5;s1;s2;d1;d2;s3;s3;s3;s4;s5;s6;s6;/rC:;-2.2321,.134,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-1.866,-1.2321,0;-.5,.866,0;-2.2321,1.134,0;1,0,0;-3.0981,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.116,.067,0;-2.366,-1.2321,0;-1.616,-1.6651,0;

Duplicates ChEBI16378_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p0.sdf

Formula	C₅H₇NO₄
MW	145.11
InChIKey	LXRUAYBIUSUULX-FEXHRRMDNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-5.23
logP	-0.1807
PSA	100.62
MR	32.4
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.78519
PM7_Total_Energy_ev	-2076.7987
PM7_Electronic_Energy_ev	-9169.54452
PM7_Dipole_Debye	7.65669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.061
PM7_LUMO_Energy_ev	10.132
PM7_COSMO_Area_square_ang	163.95
PM7_COSMO_Volue_cubic_ang	165.99
PM7_Electron_Affinity_ev	-10.132
PM7_Ionization_Energy_ev	1.061
PM7_Energy_Gap_ev	11.193
PM7_Global_Hardness_ev	5.5965
PM7_Global_Softness_ev	0.17868310551237382
PM7_Chemical_Potential_ev	4.5355
PM7_Electronigativity_ev	-4.5355
PM7_Back_Donation_Energy_ev	-1.399125
PM7_Electrophilicity_ev	1.8378236621102475
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-methyl-butanedioate
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)/p-2/fC5H7NO4/q-2
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:m/E:m/rA:17cCCCCCNO-O-OOHHHHHHH/rB:;;s1s3;s2s4;s5;s1;s2;d1;d2;s3;s3;s3;s4;s5;s6;s6;/rC:;-2.2321,.134,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;-1.866,-1.2321,0;-.5,.866,0;-2.2321,1.134,0;1,0,0;-3.0981,-.366,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.116,.067,0;-2.366,-1.2321,0;-1.616,-1.6651,0;
Duplicates	ChEBI16378_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16378_p0.sdf