CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02083_p0 (2341)

Formula C₄H₉NO₂

MW 103.12

InChIKey FFDGPVCHZBVARC-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

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 -3.16

logP -0.3674

PSA 40.54

MR 26.0098

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.4536

PM7_Total_Energy_ev -1389.67554

PM7_Electronic_Energy_ev -5690.91456

PM7_Dipole_Debye 3.23944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.171

PM7_LUMO_Energy_ev 0.841

PM7_COSMO_Area_square_ang 142.57

PM7_COSMO_Volue_cubic_ang 134.23

PM7_Electron_Affinity_ev -0.841

PM7_Ionization_Energy_ev 9.171

PM7_Energy_Gap_ev 10.012

PM7_Global_Hardness_ev 5.006

PM7_Global_Softness_ev 0.1997602876548142

PM7_Chemical_Potential_ev -4.165

PM7_Electronigativity_ev 4.165

PM7_Back_Donation_Energy_ev -1.2515

PM7_Electrophilicity_ev 1.7326433280063924

OPENEYE_Name 2-(dimethylamino)acetic acid

SMILES C(=O)(CN(C)C)O

Canonical_SMILES CN(CC(=O)O)C

InChI 1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h6H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(1,2)(6,7)/F:2,3,4,1,5,7,6/E:(1,2)/rA:16nCCCCNOOHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s7;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2,-1.2321,0;-2,-2.2321,0;-2.5,-1.7321,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;

Duplicates DB02083_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	FFDGPVCHZBVARC-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
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	-3.16
logP	-0.3674
PSA	40.54
MR	26.0098
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.4536
PM7_Total_Energy_ev	-1389.67554
PM7_Electronic_Energy_ev	-5690.91456
PM7_Dipole_Debye	3.23944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.171
PM7_LUMO_Energy_ev	0.841
PM7_COSMO_Area_square_ang	142.57
PM7_COSMO_Volue_cubic_ang	134.23
PM7_Electron_Affinity_ev	-0.841
PM7_Ionization_Energy_ev	9.171
PM7_Energy_Gap_ev	10.012
PM7_Global_Hardness_ev	5.006
PM7_Global_Softness_ev	0.1997602876548142
PM7_Chemical_Potential_ev	-4.165
PM7_Electronigativity_ev	4.165
PM7_Back_Donation_Energy_ev	-1.2515
PM7_Electrophilicity_ev	1.7326433280063924
OPENEYE_Name	2-(dimethylamino)acetic acid
SMILES	C(=O)(CN(C)C)O
Canonical_SMILES	CN(CC(=O)O)C
InChI	1/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(1,2)(6,7)/F:2,3,4,1,5,7,6/E:(1,2)/rA:16nCCCCNOOHHHHHHHHH/rB:;;s1;s2s3s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s7;/rC:;-2,-1.7321,0;-.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2,-1.2321,0;-2,-2.2321,0;-2.5,-1.7321,0;-.933,-2.8481,0;-.067,-2.3481,0;-.25,-3.0311,0;-.933,-.616,0;-.067,-1.116,0;-.25,1.299,0;
Duplicates	DB02083_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02083_p0.sdf