CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03184_p0 (3455)

Formula C₆H₁₂N₂O₂

MW 144.17

InChIKey ZELPFFKOULVLMW-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

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 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.16

logP 0.3829

PSA 75.35

MR 40.0379

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.06749

PM7_Total_Energy_ev -1862.22525

PM7_Electronic_Energy_ev -9620.31339

PM7_Dipole_Debye 3.89717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.807

PM7_LUMO_Energy_ev 0.435

PM7_COSMO_Area_square_ang 174.1

PM7_COSMO_Volue_cubic_ang 178.36

PM7_Electron_Affinity_ev -0.435

PM7_Ionization_Energy_ev 9.807

PM7_Energy_Gap_ev 10.242

PM7_Global_Hardness_ev 5.121

PM7_Global_Softness_ev 0.19527436047646943

PM7_Chemical_Potential_ev -4.686

PM7_Electronigativity_ev 4.686

PM7_Back_Donation_Energy_ev -1.28025

PM7_Electrophilicity_ev 2.14397539543058

OPENEYE_Name (2~{R},3~{R},5~{R})-5-amino-3-methyl-pyrrolidine-2-carboxylic acid

SMILES C(=O)(C1C(CC(N1)N)C)O

Canonical_SMILES N[C@H]1C[C@H]([C@@H](N1)C(=O)O)C

InChI 1/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/f/h9H

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

AuxInfo 1/1/N:6,2,4,5,3,1,8,7,9,10/E:(9,10)/F:6,2,4,5,3,1,8,7,10,9/rA:22cCCCCCCNNOOHHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;s5;d1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s8;s8;s10;/rC:1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;-.8077,1.8171,0;2.8142,1.8162,0;1.3151,2.6838,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.7634,.7487,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.5,2.0426,0;-.5583,2.2505,0;-1.3077,1.8164,0;1.5656,3.1166,0;

Duplicates DB03184_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p0.sdf

Formula	C₆H₁₂N₂O₂
MW	144.17
InChIKey	ZELPFFKOULVLMW-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
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	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.16
logP	0.3829
PSA	75.35
MR	40.0379
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.06749
PM7_Total_Energy_ev	-1862.22525
PM7_Electronic_Energy_ev	-9620.31339
PM7_Dipole_Debye	3.89717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.807
PM7_LUMO_Energy_ev	0.435
PM7_COSMO_Area_square_ang	174.1
PM7_COSMO_Volue_cubic_ang	178.36
PM7_Electron_Affinity_ev	-0.435
PM7_Ionization_Energy_ev	9.807
PM7_Energy_Gap_ev	10.242
PM7_Global_Hardness_ev	5.121
PM7_Global_Softness_ev	0.19527436047646943
PM7_Chemical_Potential_ev	-4.686
PM7_Electronigativity_ev	4.686
PM7_Back_Donation_Energy_ev	-1.28025
PM7_Electrophilicity_ev	2.14397539543058
OPENEYE_Name	(2~{R},3~{R},5~{R})-5-amino-3-methyl-pyrrolidine-2-carboxylic acid
SMILES	C(=O)(C1C(CC(N1)N)C)O
Canonical_SMILES	N[C@H]1C[C@H]([C@@H](N1)C(=O)O)C
InChI	1/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H12N2O2/c1-3-2-4(7)8-5(3)6(9)10/h3-5,8H,2,7H2,1H3,(H,9,10)/t3-,4-,5-/m1/s1
AuxInfo	1/1/N:6,2,4,5,3,1,8,7,9,10/E:(9,10)/F:6,2,4,5,3,1,8,7,10,9/rA:22cCCCCCCNNOOHHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;s5;d1;s1;s2;s2;s3;s4;s5;s6;s6;s6;s7;s8;s8;s10;/rC:1.8142,1.8173,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;.5008,1.5426,0;-.8077,1.8171,0;2.8142,1.8162,0;1.3151,2.6838,0;.0518,-.4973,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.7634,.7487,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;.5,2.0426,0;-.5583,2.2505,0;-1.3077,1.8164,0;1.5656,3.1166,0;
Duplicates	DB03184_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03184_p0.sdf