CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16682 (5810)

Formula C₅H₉NO₃

MW 131.13

InChIKey LJLLAWRMBZNPMO-HJYFZBQUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.0119

PSA 66.4

MR 30.9225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.33564

PM7_Total_Energy_ev -1808.86953

PM7_Electronic_Energy_ev -7781.82084

PM7_Dipole_Debye 4.24506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev 0.669

PM7_COSMO_Area_square_ang 167.76

PM7_COSMO_Volue_cubic_ang 158.71

PM7_Electron_Affinity_ev -0.669

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 10.778

PM7_Global_Hardness_ev 5.389

PM7_Global_Softness_ev 0.18556318426424198

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.34725

PM7_Electrophilicity_ev 2.0670254221562443

OPENEYE_Name 3-acetamidopropanoic acid

SMILES C(=O)(C)NCCC(=O)O

Canonical_SMILES OC(=O)CCNC(=O)C

InChI 1/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)

AuxInfo 1/1/N:3,4,5,1,2,6,7,8,9/E:(8,9)/F:3,4,5,1,2,6,7,9,8/rA:18nCCCCCNOOOHHHHHHHHH/rB:;s1;s2;s4;s1s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;1,3.4641,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;2,3.4641,0;.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;.75,4.7631,0;

Duplicates ChEBI16682

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16682.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16682.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16682.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	LJLLAWRMBZNPMO-HJYFZBQUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.0119
PSA	66.4
MR	30.9225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.33564
PM7_Total_Energy_ev	-1808.86953
PM7_Electronic_Energy_ev	-7781.82084
PM7_Dipole_Debye	4.24506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	0.669
PM7_COSMO_Area_square_ang	167.76
PM7_COSMO_Volue_cubic_ang	158.71
PM7_Electron_Affinity_ev	-0.669
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	10.778
PM7_Global_Hardness_ev	5.389
PM7_Global_Softness_ev	0.18556318426424198
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.34725
PM7_Electrophilicity_ev	2.0670254221562443
OPENEYE_Name	3-acetamidopropanoic acid
SMILES	C(=O)(C)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)C
InChI	1/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
AuxInfo	1/1/N:3,4,5,1,2,6,7,8,9/E:(8,9)/F:3,4,5,1,2,6,7,9,8/rA:18nCCCCCNOOOHHHHHHHHH/rB:;s1;s2;s4;s1s5;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s9;/rC:;1,3.4641,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;-.5,.866,0;1,0,0;2,3.4641,0;.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;.75,4.7631,0;
Duplicates	ChEBI16682
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16682.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16682.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16682.sdf