CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02083_p7 (2342)

Formula C₄H₉NO₂

MW 103.12

InChIKey FFDGPVCHZBVARC-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP -1.7845

PSA 41.74

MR 27.2675

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.90221

PM7_Total_Energy_ev -1388.606

PM7_Electronic_Energy_ev -5734.69374

PM7_Dipole_Debye 12.20907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.239

PM7_COSMO_Area_square_ang 142.28

PM7_COSMO_Volue_cubic_ang 135.05

PM7_Electron_Affinity_ev 0.239

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.988

PM7_Global_Hardness_ev 4.494

PM7_Global_Softness_ev 0.22251891410769917

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.1235

PM7_Electrophilicity_ev 2.492355251446373

OPENEYE_Name 2-(dimethylammonio)acetate

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

Canonical_SMILES OC(=O)C[NH+](C)C

InChI 1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h5H

InChI_3D 1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/p+1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(1,2)(6,7)/F:m/E:m/rA:16nCCCCN+OO-HHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;

Duplicates DB02083_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	FFDGPVCHZBVARC-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	-1.7845
PSA	41.74
MR	27.2675
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.90221
PM7_Total_Energy_ev	-1388.606
PM7_Electronic_Energy_ev	-5734.69374
PM7_Dipole_Debye	12.20907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.239
PM7_COSMO_Area_square_ang	142.28
PM7_COSMO_Volue_cubic_ang	135.05
PM7_Electron_Affinity_ev	0.239
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.988
PM7_Global_Hardness_ev	4.494
PM7_Global_Softness_ev	0.22251891410769917
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.1235
PM7_Electrophilicity_ev	2.492355251446373
OPENEYE_Name	2-(dimethylammonio)acetate
SMILES	C(=O)(C[NH+](C)C)[O-]
Canonical_SMILES	OC(=O)C[NH+](C)C
InChI	1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/p+1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(1,2)(6,7)/F:m/E:m/rA:16nCCCCN+OO-HHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;-1.866,-1.2321,0;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.116,-1.6651,0;-1.616,-.799,0;-2.299,-.9821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;
Duplicates	DB02083_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p7.sdf