CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45826 (13566)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey PEDXUVCGOLSNLQ-BVBTXPNWNA-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 1

Chiral_Centers 2

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 -1.13

logP -0.6526

PSA 86.63

MR 36.8913

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.02166

PM7_Total_Energy_ev -2253.97183

PM7_Electronic_Energy_ev -11221.91234

PM7_Dipole_Debye 4.25853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.995

PM7_LUMO_Energy_ev 0.595

PM7_COSMO_Area_square_ang 190.4

PM7_COSMO_Volue_cubic_ang 194.45

PM7_Electron_Affinity_ev -0.595

PM7_Ionization_Energy_ev 9.995

PM7_Energy_Gap_ev 10.59

PM7_Global_Hardness_ev 5.295

PM7_Global_Softness_ev 0.18885741265344666

PM7_Chemical_Potential_ev -4.7

PM7_Electronigativity_ev 4.7

PM7_Back_Donation_Energy_ev -1.32375

PM7_Electrophilicity_ev 2.0859301227573184

OPENEYE_Name (2~{S},3~{R})-2-acetamido-3-hydroxy-butanoic acid

SMILES C(=O)(C)NC(C(=O)O)C(C)O

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

InChI 1/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/f/h7,10H

InChI_3D 1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1

AuxInfo 1/1/N:4,3,6,1,5,2,7,11,8,9,10/E:(10,11)/F:4,3,6,1,5,2,7,11,8,10,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;s1;;s2;s4s5;s1s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s6;s7;s10;s11;/rC:;.866,1.2321,0;-.5,-.866,0;-1.7321,2.7321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;.866,.2321,0;1.7321,1.7321,0;-.366,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,1.4821,0;-.616,3.5311,0;

Duplicates ChEBI45826

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45826.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	PEDXUVCGOLSNLQ-BVBTXPNWNA-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	1
Chiral_Centers	2
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	-1.13
logP	-0.6526
PSA	86.63
MR	36.8913
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.02166
PM7_Total_Energy_ev	-2253.97183
PM7_Electronic_Energy_ev	-11221.91234
PM7_Dipole_Debye	4.25853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.995
PM7_LUMO_Energy_ev	0.595
PM7_COSMO_Area_square_ang	190.4
PM7_COSMO_Volue_cubic_ang	194.45
PM7_Electron_Affinity_ev	-0.595
PM7_Ionization_Energy_ev	9.995
PM7_Energy_Gap_ev	10.59
PM7_Global_Hardness_ev	5.295
PM7_Global_Softness_ev	0.18885741265344666
PM7_Chemical_Potential_ev	-4.7
PM7_Electronigativity_ev	4.7
PM7_Back_Donation_Energy_ev	-1.32375
PM7_Electrophilicity_ev	2.0859301227573184
OPENEYE_Name	(2~{S},3~{R})-2-acetamido-3-hydroxy-butanoic acid
SMILES	C(=O)(C)NC(C(=O)O)C(C)O
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)[C@H](O)C
InChI	1/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/f/h7,10H
InChI_3D	1S/C6H11NO4/c1-3(8)5(6(10)11)7-4(2)9/h3,5,8H,1-2H3,(H,7,9)(H,10,11)/t3-,5+/m1/s1
AuxInfo	1/1/N:4,3,6,1,5,2,7,11,8,9,10/E:(10,11)/F:4,3,6,1,5,2,7,11,8,10,9/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;s1;;s2;s4s5;s1s5;d1;d2;s2;s6;s3;s3;s3;s4;s4;s4;s5;s6;s7;s10;s11;/rC:;.866,1.2321,0;-.5,-.866,0;-1.7321,2.7321,0;0,1.7321,0;-.866,2.2321,0;-.5,.866,0;1,0,0;.866,.2321,0;1.7321,1.7321,0;-.366,3.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.4821,3.1651,0;-1.9821,2.299,0;-2.1651,2.9821,0;.25,2.1651,0;-1.116,1.799,0;-1,.866,0;2.1651,1.4821,0;-.616,3.5311,0;
Duplicates	ChEBI45826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045750-0000045999/ChEBI45826.sdf