CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29466_s0 (8669)

Formula C₈H₁₅NO₄

MW 189.21

InChIKey FWULQXYJOANGSS-ULJANMDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 0.1292

PSA 86.63

MR 46.5053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.94308

PM7_Total_Energy_ev -2553.62755

PM7_Electronic_Energy_ev -13985.37144

PM7_Dipole_Debye 5.45896

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev 0.208

PM7_COSMO_Area_square_ang 229.09

PM7_COSMO_Volue_cubic_ang 235.06

PM7_Electron_Affinity_ev -0.208

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 10.395

PM7_Global_Hardness_ev 5.1975

PM7_Global_Softness_ev 0.1924001924001924

PM7_Chemical_Potential_ev -4.9895

PM7_Electronigativity_ev 4.9895

PM7_Back_Donation_Energy_ev -1.299375

PM7_Electrophilicity_ev 2.394912000962001

OPENEYE_Name (2~{R})-2-(butanoylamino)-4-hydroxy-butanoic acid

SMILES C(=O)(CCC)NC(C(=O)O)CCO

Canonical_SMILES CCCC(=O)N[C@@H](C(=O)O)CCO

InChI 1/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/f/h9,12H

InChI_3D 1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m1/s1

AuxInfo 1/1/N:3,5,4,6,7,8,1,2,9,13,10,11,12/E:(12,13)/F:3,5,4,6,7,8,1,2,9,13,10,12,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s6;s2s6;s1s8;d1;d2;s2;s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;/rC:;-.866,2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,4.3301,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2,4.3301,0;

Duplicates ChEBI29466_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29466_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29466_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29466_s0.sdf

Formula	C₈H₁₅NO₄
MW	189.21
InChIKey	FWULQXYJOANGSS-ULJANMDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	0.1292
PSA	86.63
MR	46.5053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.94308
PM7_Total_Energy_ev	-2553.62755
PM7_Electronic_Energy_ev	-13985.37144
PM7_Dipole_Debye	5.45896
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	0.208
PM7_COSMO_Area_square_ang	229.09
PM7_COSMO_Volue_cubic_ang	235.06
PM7_Electron_Affinity_ev	-0.208
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	10.395
PM7_Global_Hardness_ev	5.1975
PM7_Global_Softness_ev	0.1924001924001924
PM7_Chemical_Potential_ev	-4.9895
PM7_Electronigativity_ev	4.9895
PM7_Back_Donation_Energy_ev	-1.299375
PM7_Electrophilicity_ev	2.394912000962001
OPENEYE_Name	(2~{R})-2-(butanoylamino)-4-hydroxy-butanoic acid
SMILES	C(=O)(CCC)NC(C(=O)O)CCO
Canonical_SMILES	CCCC(=O)N[C@@H](C(=O)O)CCO
InChI	1/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/f/h9,12H
InChI_3D	1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m1/s1
AuxInfo	1/1/N:3,5,4,6,7,8,1,2,9,13,10,11,12/E:(12,13)/F:3,5,4,6,7,8,1,2,9,13,10,12,11/rA:28cCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;;s1;s3s4;;s6;s2s6;s1s8;d1;d2;s2;s7;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s13;/rC:;-.866,2.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,4.3301,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2,4.3301,0;
Duplicates	ChEBI29466_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29466_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29466_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29466_s0.sdf