CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21306_p0 (7307)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey ZGEYCCHDTIDZAE-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.74

logP 0.0518

PSA 89.62

MR 36.7202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.11232

PM7_Total_Energy_ev -2253.52498

PM7_Electronic_Energy_ev -10818.01138

PM7_Dipole_Debye 3.00703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev 0.448

PM7_COSMO_Area_square_ang 194.53

PM7_COSMO_Volue_cubic_ang 191.94

PM7_Electron_Affinity_ev -0.448

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 10.732

PM7_Global_Hardness_ev 5.366

PM7_Global_Softness_ev 0.18635855385762207

PM7_Chemical_Potential_ev -4.918

PM7_Electronigativity_ev 4.918

PM7_Back_Donation_Energy_ev -1.3415

PM7_Electrophilicity_ev 2.25370145359672

OPENEYE_Name (2~{S})-2-amino-5-methoxy-5-oxo-pentanoic acid

SMILES C(=O)(CCC(C(=O)O)N)OC

Canonical_SMILES COC(=O)CC[C@@H](C(=O)O)N

InChI 1/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,2,7,8,9,10,11/E:(9,10)/F:3,5,4,6,1,2,7,8,10,9,11/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;d1;d2;s2;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;-.634,-3.0981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;

Duplicates ChEBI21306_p0;ChEBI193556_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p0.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	ZGEYCCHDTIDZAE-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.74
logP	0.0518
PSA	89.62
MR	36.7202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.11232
PM7_Total_Energy_ev	-2253.52498
PM7_Electronic_Energy_ev	-10818.01138
PM7_Dipole_Debye	3.00703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	0.448
PM7_COSMO_Area_square_ang	194.53
PM7_COSMO_Volue_cubic_ang	191.94
PM7_Electron_Affinity_ev	-0.448
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	10.732
PM7_Global_Hardness_ev	5.366
PM7_Global_Softness_ev	0.18635855385762207
PM7_Chemical_Potential_ev	-4.918
PM7_Electronigativity_ev	4.918
PM7_Back_Donation_Energy_ev	-1.3415
PM7_Electrophilicity_ev	2.25370145359672
OPENEYE_Name	(2~{S})-2-amino-5-methoxy-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)OC
Canonical_SMILES	COC(=O)CC[C@@H](C(=O)O)N
InChI	1/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H11NO4/c1-11-5(8)3-2-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,2,7,8,9,10,11/E:(9,10)/F:3,5,4,6,1,2,7,8,10,9,11/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;;s1;s4;s2s5;s6;d1;d2;s2;s1s3;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;-.634,-3.0981,0;0,1.7321,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.634,-4.0981,0;.2321,-2.5981,0;-.5,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.75,-3.8971,0;-2.5,-3.4641,0;.6651,-2.8481,0;
Duplicates	ChEBI21306_p0;ChEBI193556_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21306_p0.sdf