CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01855_p7 (2093)

Formula C₇H₁₃N₂O₃

MW 173.19

InChIKey YOLLIGAIJYXXAS-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.04

logP 0.2591

PSA 77.38

MR 46.7257

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.27371

PM7_Total_Energy_ev -2291.52505

PM7_Electronic_Energy_ev -12570.01354

PM7_Dipole_Debye 11.6078

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.71

PM7_LUMO_Energy_ev 4.437

PM7_COSMO_Area_square_ang 201.98

PM7_COSMO_Volue_cubic_ang 212.18

PM7_Electron_Affinity_ev -4.437

PM7_Ionization_Energy_ev 2.71

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev 0.8635

PM7_Electronigativity_ev -0.8635

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 0.1043280047572408

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

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

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

InChI 1/C7H13N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8H,3H2,1-2H3,(H,10,11)/q-1/f/h8H

InChI_3D 1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/p+1/t4-,5-,6-/m1/s1

AuxInfo 1/1/N:6,7,2,4,5,3,1,8,9,10,11,12/E:(10,11)/F:m/E:m/CRV:12-1/rA:25cCCCCCCCN+NOO-O-HHHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;;s3s5;s5s7;d1;s1;s9;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:2.1899,2.4664,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;-2.7143,.8292,0;.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;-2.4202,1.2336,0;-3.0084,.4249,0;-3.1186,1.1234,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates DB01855_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p7.sdf

Formula	C₇H₁₃N₂O₃
MW	173.19
InChIKey	YOLLIGAIJYXXAS-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.04
logP	0.2591
PSA	77.38
MR	46.7257
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.27371
PM7_Total_Energy_ev	-2291.52505
PM7_Electronic_Energy_ev	-12570.01354
PM7_Dipole_Debye	11.6078
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.71
PM7_LUMO_Energy_ev	4.437
PM7_COSMO_Area_square_ang	201.98
PM7_COSMO_Volue_cubic_ang	212.18
PM7_Electron_Affinity_ev	-4.437
PM7_Ionization_Energy_ev	2.71
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	0.8635
PM7_Electronigativity_ev	-0.8635
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	0.1043280047572408
OPENEYE_Name	(2~{R},3~{R},5~{R})-3-methyl-5-[methyl(oxido)amino]pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(CC([NH2+]1)N(C)[O-])C)[O-]
Canonical_SMILES	CN([C@@H]1C[C@H]([C@@H]([NH2+]1)C(=O)O)C)O
InChI	1/C7H13N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8H,3H2,1-2H3,(H,10,11)/q-1/f/h8H
InChI_3D	1S/C7H14N2O3/c1-4-3-5(9(2)12)8-6(4)7(10)11/h4-6,8,12H,3H2,1-2H3,(H,10,11)/p+1/t4-,5-,6-/m1/s1
AuxInfo	1/1/N:6,7,2,4,5,3,1,8,9,10,11,12/E:(10,11)/F:m/E:m/CRV:12-1/rA:25cCCCCCCCN+NOO-O-HHHHHHHHHHHHH/rB:;s1;s2s3;s2;s4;;s3s5;s5s7;d1;s1;s9;s2;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:2.1899,2.4664,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;-2.7143,.8292,0;.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;-2.4202,1.2336,0;-3.0084,.4249,0;-3.1186,1.1234,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	DB01855_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01855_p7.sdf