CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03184_p7 (3456)

Formula C₆H₁₂N₂O₂

MW 144.17

InChIKey ZELPFFKOULVLMW-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.45

logP 0.5971

PSA 79.93

MR 41.0006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.39193

PM7_Total_Energy_ev -1861.33213

PM7_Electronic_Energy_ev -9645.78758

PM7_Dipole_Debye 10.68846

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 173.77

PM7_COSMO_Volue_cubic_ang 177.6

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 9.637

PM7_Global_Hardness_ev 4.8185

PM7_Global_Softness_ev 0.20753346477119436

PM7_Chemical_Potential_ev -4.4715

PM7_Electronigativity_ev 4.4715

PM7_Back_Donation_Energy_ev -1.204625

PM7_Electrophilicity_ev 2.074744448479817

OPENEYE_Name (2~{R},3~{R},5~{R})-5-amino-3-methyl-pyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1C(CC([NH2+]1)N)C)[O-]

Canonical_SMILES C[C@@H]1C[C@@H]([NH2+][C@H]1C(=O)O)N

InChI 1/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/f/h8H

InChI_3D 1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/p+1/t3-,4-,5-/m1/s1

AuxInfo 1/1/N:6,2,4,5,3,1,8,7,9,10/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+NOO-HHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;s5;d1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s8;s8;s7;/rC:2.1899,2.4664,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;-1.9056,.241,0;3.1899,2.4653,0;1.6908,3.333,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.1654,1.9134,0;-1.9582,-.2563,0;-2.31,.5351,0;.835,1.9145,0;

Duplicates DB03184_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p7.sdf

Formula	C₆H₁₂N₂O₂
MW	144.17
InChIKey	ZELPFFKOULVLMW-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.45
logP	0.5971
PSA	79.93
MR	41.0006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.39193
PM7_Total_Energy_ev	-1861.33213
PM7_Electronic_Energy_ev	-9645.78758
PM7_Dipole_Debye	10.68846
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	173.77
PM7_COSMO_Volue_cubic_ang	177.6
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	9.637
PM7_Global_Hardness_ev	4.8185
PM7_Global_Softness_ev	0.20753346477119436
PM7_Chemical_Potential_ev	-4.4715
PM7_Electronigativity_ev	4.4715
PM7_Back_Donation_Energy_ev	-1.204625
PM7_Electrophilicity_ev	2.074744448479817
OPENEYE_Name	(2~{R},3~{R},5~{R})-5-amino-3-methyl-pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(CC([NH2+]1)N)C)[O-]
Canonical_SMILES	C[C@@H]1C[C@@H]([NH2+][C@H]1C(=O)O)N
InChI	1/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/f/h8H
InChI_3D	1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/p+1/t3-,4-,5-/m1/s1
AuxInfo	1/1/N:6,2,4,5,3,1,8,7,9,10/E:(9,10)/F:m/E:m/rA:22cCCCCCCN+NOO-HHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;s5;d1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s8;s8;s7;/rC:2.1899,2.4664,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;-1.9056,.241,0;3.1899,2.4653,0;1.6908,3.333,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.5571,1.3845,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.1654,1.9134,0;-1.9582,-.2563,0;-2.31,.5351,0;.835,1.9145,0;
Duplicates	DB03184_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p7.sdf