CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32864 (10417)

Formula C₅H₁₀NO₂

MW 116.14

InChIKey ONIBWKKTOPOVIA-NXWUCYECNA-O

Entry_Date 2023-11-01

Net_Charge 1

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 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.99

logP 0.366

PSA 53.91

MR 33.4862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.95707

PM7_Total_Energy_ev -1519.54596

PM7_Electronic_Energy_ev -6981.62008

PM7_Dipole_Debye 5.22841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.732

PM7_LUMO_Energy_ev -4.421

PM7_COSMO_Area_square_ang 147.5

PM7_COSMO_Volue_cubic_ang 142.58

PM7_Electron_Affinity_ev 4.421

PM7_Ionization_Energy_ev 15.732

PM7_Energy_Gap_ev 11.311

PM7_Global_Hardness_ev 5.6555

PM7_Global_Softness_ev 0.17681902572716823

PM7_Chemical_Potential_ev -10.0765

PM7_Electronigativity_ev 10.0765

PM7_Back_Donation_Energy_ev -1.413875

PM7_Electrophilicity_ev 8.976735235611352

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

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)/p+1/fC5H10NO2/h6-7H/q+1

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:2,3,4,5,1,6,8,7/rA:18cCCCCCN+OOHHHHHHHHHH/rB:;s2;s2;s1s3;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;/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;1.9413,3.7657,0;

Duplicates ChEBI32864;ChEBI32868

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32864.sdf

Formula	C₅H₁₀NO₂
MW	116.14
InChIKey	ONIBWKKTOPOVIA-NXWUCYECNA-O
Entry_Date	2023-11-01
Net_Charge	1
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	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.99
logP	0.366
PSA	53.91
MR	33.4862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.95707
PM7_Total_Energy_ev	-1519.54596
PM7_Electronic_Energy_ev	-6981.62008
PM7_Dipole_Debye	5.22841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.732
PM7_LUMO_Energy_ev	-4.421
PM7_COSMO_Area_square_ang	147.5
PM7_COSMO_Volue_cubic_ang	142.58
PM7_Electron_Affinity_ev	4.421
PM7_Ionization_Energy_ev	15.732
PM7_Energy_Gap_ev	11.311
PM7_Global_Hardness_ev	5.6555
PM7_Global_Softness_ev	0.17681902572716823
PM7_Chemical_Potential_ev	-10.0765
PM7_Electronigativity_ev	10.0765
PM7_Back_Donation_Energy_ev	-1.413875
PM7_Electrophilicity_ev	8.976735235611352
OPENEYE_Name	(2~{S})-pyrrolidin-1-ium-2-carboxylic acid
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)/p+1/fC5H10NO2/h6-7H/q+1
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:2,3,4,5,1,6,8,7/rA:18cCCCCCN+OOHHHHHHHHHH/rB:;s2;s2;s1s3;s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;/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;1.9413,3.7657,0;
Duplicates	ChEBI32864;ChEBI32868
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32864.sdf