CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00172_p7 (90)

Formula C₅H₉NO₂

MW 115.13

InChIKey ONIBWKKTOPOVIA-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP 0.366

PSA 53.91

MR 33.4862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.10244

PM7_Total_Energy_ev -1511.78875

PM7_Electronic_Energy_ev -6789.5319

PM7_Dipole_Debye 11.41672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.263

PM7_LUMO_Energy_ev 0.316

PM7_COSMO_Area_square_ang 143.77

PM7_COSMO_Volue_cubic_ang 138.34

PM7_Electron_Affinity_ev -0.316

PM7_Ionization_Energy_ev 9.263

PM7_Energy_Gap_ev 9.579

PM7_Global_Hardness_ev 4.7895

PM7_Global_Softness_ev 0.20879006159306818

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -1.197375

PM7_Electrophilicity_ev 2.0891744701952186

OPENEYE_Name (2~{S})-pyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1CCC[NH2+]1)[O-]

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

InChI 1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/f/h6H

InChI_3D 1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:17cCCCCCN+OO-HHHHHHHHH/rB:;s2;s2;s1s3;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;.835,1.9145,0;

Duplicates DB00172_p7;DB02853_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00172_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00172_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00172_p7.sdf

Formula	C₅H₉NO₂
MW	115.13
InChIKey	ONIBWKKTOPOVIA-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	0.366
PSA	53.91
MR	33.4862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.10244
PM7_Total_Energy_ev	-1511.78875
PM7_Electronic_Energy_ev	-6789.5319
PM7_Dipole_Debye	11.41672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.263
PM7_LUMO_Energy_ev	0.316
PM7_COSMO_Area_square_ang	143.77
PM7_COSMO_Volue_cubic_ang	138.34
PM7_Electron_Affinity_ev	-0.316
PM7_Ionization_Energy_ev	9.263
PM7_Energy_Gap_ev	9.579
PM7_Global_Hardness_ev	4.7895
PM7_Global_Softness_ev	0.20879006159306818
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-1.197375
PM7_Electrophilicity_ev	2.0891744701952186
OPENEYE_Name	(2~{S})-pyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1CCC[NH2+]1)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CCC[NH2+]1
InChI	1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/f/h6H
InChI_3D	1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(7,8)/F:m/E:m/rA:17cCCCCCN+OO-HHHHHHHHH/rB:;s2;s2;s1s3;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;/rC:2.1899,2.4664,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;.1654,1.9134,0;.835,1.9145,0;
Duplicates	DB00172_p7;DB02853_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00172_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00172_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00172_p7.sdf