CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00160_p7 (76)

Formula C₃H₇NO₂

MW 89.09

InChIKey QNAYBMKLOCPYGJ-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 2

Unbranched_Chain 1

Chiral_Centers 1

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 -2.79

logP -1.2986

PSA 64.94

MR 22.2719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.07156

PM7_Total_Energy_ev -1239.22233

PM7_Electronic_Energy_ev -4588.45563

PM7_Dipole_Debye 11.08663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 121.27

PM7_COSMO_Volue_cubic_ang 109.47

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 9.944

PM7_Global_Hardness_ev 4.972

PM7_Global_Softness_ev 0.2011263073209976

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.243

PM7_Electrophilicity_ev 1.9628644408688656

OPENEYE_Name (2~{S})-2-azaniumylpropanoate

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

Canonical_SMILES C[C@H]([NH3+])C(=O)O

InChI 1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h4H

InChI_3D 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6/E:(5,6)/F:m/E:m/rA:13cCCCN+OO-HHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB00160_p7;DB01786_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p7.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	QNAYBMKLOCPYGJ-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	2
Unbranched_Chain	1
Chiral_Centers	1
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	-2.79
logP	-1.2986
PSA	64.94
MR	22.2719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.07156
PM7_Total_Energy_ev	-1239.22233
PM7_Electronic_Energy_ev	-4588.45563
PM7_Dipole_Debye	11.08663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	121.27
PM7_COSMO_Volue_cubic_ang	109.47
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	9.944
PM7_Global_Hardness_ev	4.972
PM7_Global_Softness_ev	0.2011263073209976
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.243
PM7_Electrophilicity_ev	1.9628644408688656
OPENEYE_Name	(2~{S})-2-azaniumylpropanoate
SMILES	C(=O)(C(C)[NH3+])[O-]
Canonical_SMILES	C[C@H]([NH3+])C(=O)O
InChI	1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h4H
InChI_3D	1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6/E:(5,6)/F:m/E:m/rA:13cCCCN+OO-HHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s4;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB00160_p7;DB01786_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p7.sdf