CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03107_p7 (3390)

Formula C₃H₇NO₂

MW 89.09

InChIKey UCMIRNVEIXFBKS-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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.24

logP -1.297

PSA 64.94

MR 22.2719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.61671

PM7_Total_Energy_ev -1238.16521

PM7_Electronic_Energy_ev -4491.00342

PM7_Dipole_Debye 18.22194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.219

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 124.03

PM7_COSMO_Volue_cubic_ang 109.52

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.219

PM7_Energy_Gap_ev 7.709

PM7_Global_Hardness_ev 3.8545

PM7_Global_Softness_ev 0.2594370216629913

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -0.963625

PM7_Electrophilicity_ev 2.470989784667272

OPENEYE_Name 3-azaniumylpropanoate

SMILES C(=O)(CC[NH3+])[O-]

Canonical_SMILES OC(=O)CC[NH3+]

InChI 1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h4H

InChI_3D 1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(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;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;

Duplicates DB03107_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p7.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	UCMIRNVEIXFBKS-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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.24
logP	-1.297
PSA	64.94
MR	22.2719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.61671
PM7_Total_Energy_ev	-1238.16521
PM7_Electronic_Energy_ev	-4491.00342
PM7_Dipole_Debye	18.22194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.219
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	124.03
PM7_COSMO_Volue_cubic_ang	109.52
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.219
PM7_Energy_Gap_ev	7.709
PM7_Global_Hardness_ev	3.8545
PM7_Global_Softness_ev	0.2594370216629913
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-0.963625
PM7_Electrophilicity_ev	2.470989784667272
OPENEYE_Name	3-azaniumylpropanoate
SMILES	C(=O)(CC[NH3+])[O-]
Canonical_SMILES	OC(=O)CC[NH3+]
InChI	1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h4H
InChI_3D	1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(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;s2;s3;d1;s1;s2;s2;s3;s3;s4;s4;s4;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;
Duplicates	DB03107_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03107_p7.sdf