CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02518 (2794)

Formula C₅H₉NO₃

MW 131.13

InChIKey KTHDTJVBEPMMGL-HJYFZBQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

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 -0.94

logP -0.0135

PSA 66.4

MR 30.9225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.30159

PM7_Total_Energy_ev -1808.85255

PM7_Electronic_Energy_ev -7977.14898

PM7_Dipole_Debye 2.27857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.141

PM7_LUMO_Energy_ev 0.275

PM7_COSMO_Area_square_ang 165.49

PM7_COSMO_Volue_cubic_ang 159.43

PM7_Electron_Affinity_ev -0.275

PM7_Ionization_Energy_ev 10.141

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -4.933

PM7_Electronigativity_ev 4.933

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 2.336260464669739

OPENEYE_Name (2~{S})-2-acetamidopropanoic acid

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

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

InChI 1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/f/h6,8H

InChI_3D 1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1

AuxInfo 1/1/N:4,3,5,1,2,6,7,8,9/E:(8,9)/F:4,3,5,1,2,6,7,9,8/rA:18cCCCCCNOOOHHHHHHHHH/rB:;s1;;s2s4;s1s5;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s9;/rC:;-.866,2.2321,0;-.5,-.866,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;.25,2.1651,0;-1,.866,0;-1.299,3.4821,0;

Duplicates DB02518

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02518.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02518.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02518.sdf

Formula	C₅H₉NO₃
MW	131.13
InChIKey	KTHDTJVBEPMMGL-HJYFZBQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
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	-0.94
logP	-0.0135
PSA	66.4
MR	30.9225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.30159
PM7_Total_Energy_ev	-1808.85255
PM7_Electronic_Energy_ev	-7977.14898
PM7_Dipole_Debye	2.27857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.141
PM7_LUMO_Energy_ev	0.275
PM7_COSMO_Area_square_ang	165.49
PM7_COSMO_Volue_cubic_ang	159.43
PM7_Electron_Affinity_ev	-0.275
PM7_Ionization_Energy_ev	10.141
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-4.933
PM7_Electronigativity_ev	4.933
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	2.336260464669739
OPENEYE_Name	(2~{S})-2-acetamidopropanoic acid
SMILES	C(=O)(C)NC(C(=O)O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)C
InChI	1/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/f/h6,8H
InChI_3D	1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
AuxInfo	1/1/N:4,3,5,1,2,6,7,8,9/E:(8,9)/F:4,3,5,1,2,6,7,9,8/rA:18cCCCCCNOOOHHHHHHHHH/rB:;s1;;s2s4;s1s5;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s6;s9;/rC:;-.866,2.2321,0;-.5,-.866,0;.866,1.2321,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.616,.799,0;1.116,1.6651,0;1.299,.9821,0;.25,2.1651,0;-1,.866,0;-1.299,3.4821,0;
Duplicates	DB02518
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02518.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02518.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02518.sdf