CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12519_p7 (10287)

Formula C₃H₇NO₂

MW 89.09

InChIKey FSYKKLYZXJSNPZ-JLSKMEETNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.83

logP -1.7358

PSA 53.91

MR 22.3662

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.81904

PM7_Total_Energy_ev -1238.86514

PM7_Electronic_Energy_ev -4512.73704

PM7_Dipole_Debye 11.945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 125.53

PM7_COSMO_Volue_cubic_ang 111.03

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 9.304

PM7_Global_Hardness_ev 4.652

PM7_Global_Softness_ev 0.21496130696474636

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.163

PM7_Electrophilicity_ev 2.3823370593293207

OPENEYE_Name 2-(methylammonio)acetate

SMILES C(=O)(C[NH2+]C)[O-]

Canonical_SMILES C[NH2+]CC(=O)O

InChI 1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h4H

InChI_3D 1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1

AuxInfo 1/1/N:2,3,1,4,5,6/E:(5,6)/F:m/E:m/rA:13nCCCN+OO-HHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;

Duplicates DB12519_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p7.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	FSYKKLYZXJSNPZ-JLSKMEETNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.83
logP	-1.7358
PSA	53.91
MR	22.3662
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.81904
PM7_Total_Energy_ev	-1238.86514
PM7_Electronic_Energy_ev	-4512.73704
PM7_Dipole_Debye	11.945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	125.53
PM7_COSMO_Volue_cubic_ang	111.03
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	9.304
PM7_Global_Hardness_ev	4.652
PM7_Global_Softness_ev	0.21496130696474636
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.163
PM7_Electrophilicity_ev	2.3823370593293207
OPENEYE_Name	2-(methylammonio)acetate
SMILES	C(=O)(C[NH2+]C)[O-]
Canonical_SMILES	C[NH2+]CC(=O)O
InChI	1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/f/h4H
InChI_3D	1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)/p+1
AuxInfo	1/1/N:2,3,1,4,5,6/E:(5,6)/F:m/E:m/rA:13nCCCN+OO-HHHHHHH/rB:;s1;s2s3;d1;s1;s2;s2;s2;s3;s3;s4;s4;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;
Duplicates	DB12519_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12519_p7.sdf