CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02713 (2990)

Formula C₄H₇NO₃

MW 117.1

InChIKey OKJIRPAQVSHGFK-AOTPWWKUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 2

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 -1.48

logP -0.402

PSA 66.4

MR 26.1155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.75975

PM7_Total_Energy_ev -1658.79627

PM7_Electronic_Energy_ev -6622.52931

PM7_Dipole_Debye 3.36033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.205

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 148.74

PM7_COSMO_Volue_cubic_ang 138.79

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 10.205

PM7_Energy_Gap_ev 10.676

PM7_Global_Hardness_ev 5.338

PM7_Global_Softness_ev 0.18733608092918697

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.3345

PM7_Electrophilicity_ev 2.218779411764706

OPENEYE_Name 2-acetamidoacetic acid

SMILES C(=O)(C)NCC(=O)O

Canonical_SMILES CC(=O)NCC(=O)O

InChI 1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/f/h5,7H

InChI_3D 1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8/E:(7,8)/F:3,4,1,2,5,6,8,7/rA:15nCCCCNOOOHHHHHHH/rB:;s1;s2;s1s4;d1;d2;s2;s3;s3;s3;s4;s4;s5;s8;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;.25,3.8971,0;

Duplicates DB02713;DB13402_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02713.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02713.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02713.sdf

Formula	C₄H₇NO₃
MW	117.1
InChIKey	OKJIRPAQVSHGFK-AOTPWWKUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	2
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	-1.48
logP	-0.402
PSA	66.4
MR	26.1155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.75975
PM7_Total_Energy_ev	-1658.79627
PM7_Electronic_Energy_ev	-6622.52931
PM7_Dipole_Debye	3.36033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.205
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	148.74
PM7_COSMO_Volue_cubic_ang	138.79
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	10.205
PM7_Energy_Gap_ev	10.676
PM7_Global_Hardness_ev	5.338
PM7_Global_Softness_ev	0.18733608092918697
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.3345
PM7_Electrophilicity_ev	2.218779411764706
OPENEYE_Name	2-acetamidoacetic acid
SMILES	C(=O)(C)NCC(=O)O
Canonical_SMILES	CC(=O)NCC(=O)O
InChI	1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/f/h5,7H
InChI_3D	1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8/E:(7,8)/F:3,4,1,2,5,6,8,7/rA:15nCCCCNOOOHHHHHHH/rB:;s1;s2;s1s4;d1;d2;s2;s3;s3;s3;s4;s4;s5;s8;/rC:;.5,2.5981,0;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,0,0;1.5,2.5981,0;0,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.433,1.4821,0;-.433,1.9821,0;-1,.866,0;.25,3.8971,0;
Duplicates	DB02713;DB13402_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02713.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02713.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02713.sdf