CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02298_p7 (2564)

Formula C₆H₁₁N₂O₃

MW 159.16

InChIKey DNNZXPRMIMRUCL-QDQILVOLNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.52

logP 0.3078

PSA 86.17

MR 41.8244

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.00855

PM7_Total_Energy_ev -2142.13484

PM7_Electronic_Energy_ev -10980.49462

PM7_Dipole_Debye 9.86709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.58

PM7_LUMO_Energy_ev 4.459

PM7_COSMO_Area_square_ang 183.44

PM7_COSMO_Volue_cubic_ang 189.59

PM7_Electron_Affinity_ev -4.459

PM7_Ionization_Energy_ev 2.58

PM7_Energy_Gap_ev 7.039

PM7_Global_Hardness_ev 3.5195

PM7_Global_Softness_ev 0.2841312686461145

PM7_Chemical_Potential_ev 0.9395

PM7_Electronigativity_ev -0.9395

PM7_Back_Donation_Energy_ev -0.879875

PM7_Electrophilicity_ev 0.1253956883079983

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

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

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

InChI 1/C6H11N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/q-1/f/h7H

InChI_3D 1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/p+1/t3-,4-,5-/m1/s1

AuxInfo 1/1/N:6,2,4,5,3,1,7,8,9,10,11/E:(9,10)/F:m/E:m/CRV:11-1/rA:22cCCCCCCN+NOO-O-HHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;s5;d1;s1;s8;s2;s2;s3;s4;s5;s6;s6;s6;s7;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;-2.0108,-.7535,0;.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;-2.31,.5351,0;.835,1.9145,0;

Duplicates DB02298_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p7.sdf

Formula	C₆H₁₁N₂O₃
MW	159.16
InChIKey	DNNZXPRMIMRUCL-QDQILVOLNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.52
logP	0.3078
PSA	86.17
MR	41.8244
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.00855
PM7_Total_Energy_ev	-2142.13484
PM7_Electronic_Energy_ev	-10980.49462
PM7_Dipole_Debye	9.86709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.58
PM7_LUMO_Energy_ev	4.459
PM7_COSMO_Area_square_ang	183.44
PM7_COSMO_Volue_cubic_ang	189.59
PM7_Electron_Affinity_ev	-4.459
PM7_Ionization_Energy_ev	2.58
PM7_Energy_Gap_ev	7.039
PM7_Global_Hardness_ev	3.5195
PM7_Global_Softness_ev	0.2841312686461145
PM7_Chemical_Potential_ev	0.9395
PM7_Electronigativity_ev	-0.9395
PM7_Back_Donation_Energy_ev	-0.879875
PM7_Electrophilicity_ev	0.1253956883079983
OPENEYE_Name	(2~{R},3~{R},5~{R})-3-methyl-5-(oxidoamino)pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(CC([NH2+]1)N[O-])C)[O-]
Canonical_SMILES	ON[C@@H]1C[C@H]([C@@H]([NH2+]1)C(=O)O)C
InChI	1/C6H11N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8H,2H2,1H3,(H,9,10)/q-1/f/h7H
InChI_3D	1S/C6H12N2O3/c1-3-2-4(8-11)7-5(3)6(9)10/h3-5,7-8,11H,2H2,1H3,(H,9,10)/p+1/t3-,4-,5-/m1/s1
AuxInfo	1/1/N:6,2,4,5,3,1,7,8,9,10,11/E:(9,10)/F:m/E:m/CRV:11-1/rA:22cCCCCCCN+NOO-O-HHHHHHHHHHH/rB:;s1;s2s3;s2;s4;s3s5;s5;d1;s1;s8;s2;s2;s3;s4;s5;s6;s6;s6;s7;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;-2.0108,-.7535,0;.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;-2.31,.5351,0;.835,1.9145,0;
Duplicates	DB02298_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02298_p7.sdf