CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04802_p7 (5135)

Formula C₄H₁₀N₂O₂

MW 118.14

InChIKey SXGMVGOVILIERA-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -5.97

logP -1.271

PSA 90.96

MR 29.7863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.31002

PM7_Total_Energy_ev -1588.8745

PM7_Electronic_Energy_ev -7192.95372

PM7_Dipole_Debye 10.23049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev 0.534

PM7_COSMO_Area_square_ang 149.31

PM7_COSMO_Volue_cubic_ang 145.71

PM7_Electron_Affinity_ev -0.534

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 9.694

PM7_Global_Hardness_ev 4.847

PM7_Global_Softness_ev 0.20631318341242005

PM7_Chemical_Potential_ev -4.313

PM7_Electronigativity_ev 4.313

PM7_Back_Donation_Energy_ev -1.21175

PM7_Electrophilicity_ev 1.918915721064576

OPENEYE_Name (2~{R},3~{R})-2-amino-3-azaniumyl-butanoate

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

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

InChI 1/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/f/h5H

InChI_3D 1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/p+1/t2-,3-/m1/s1

AuxInfo 1/1/N:2,4,3,1,6,5,7,8/E:(7,8)/F:m/E:m/rA:18cCCCCNN+OO-HHHHHHHHHH/rB:;s1;s2s3;s3;s4;d1;s1;s2;s2;s2;s3;s4;s5;s5;s6;s6;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;.366,-1.866,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;

Duplicates DB04802_p7;DB04804_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p7.sdf

Formula	C₄H₁₀N₂O₂
MW	118.14
InChIKey	SXGMVGOVILIERA-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-5.97
logP	-1.271
PSA	90.96
MR	29.7863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.31002
PM7_Total_Energy_ev	-1588.8745
PM7_Electronic_Energy_ev	-7192.95372
PM7_Dipole_Debye	10.23049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	0.534
PM7_COSMO_Area_square_ang	149.31
PM7_COSMO_Volue_cubic_ang	145.71
PM7_Electron_Affinity_ev	-0.534
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	9.694
PM7_Global_Hardness_ev	4.847
PM7_Global_Softness_ev	0.20631318341242005
PM7_Chemical_Potential_ev	-4.313
PM7_Electronigativity_ev	4.313
PM7_Back_Donation_Energy_ev	-1.21175
PM7_Electrophilicity_ev	1.918915721064576
OPENEYE_Name	(2~{R},3~{R})-2-amino-3-azaniumyl-butanoate
SMILES	C(=O)(C(C(C)[NH3+])N)[O-]
Canonical_SMILES	C[C@@H]([NH3+])[C@H](C(=O)O)N
InChI	1/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/f/h5H
InChI_3D	1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/p+1/t2-,3-/m1/s1
AuxInfo	1/1/N:2,4,3,1,6,5,7,8/E:(7,8)/F:m/E:m/rA:18cCCCCNN+OO-HHHHHHHHHH/rB:;s1;s2s3;s3;s4;d1;s1;s2;s2;s2;s3;s4;s5;s5;s6;s6;s6;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.366,-1.366,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.933,-.616,0;-.567,-1.9821,0;.799,-1.116,0;.366,-1.866,0;-1.616,-.799,0;-2.116,-1.6651,0;-2.299,-.9821,0;
Duplicates	DB04802_p7;DB04804_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04802_p7.sdf