CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107713_p0 (8252)

Formula C₁₄H₂₄N₂O₂

MW 252.36

InChIKey HLUZMEYMWCEXTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 1.8888

PSA 32.78

MR 76.879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.90654

PM7_Total_Energy_ev -3005.95

PM7_Electronic_Energy_ev -22071.24157

PM7_Dipole_Debye 2.56746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev 1.016

PM7_COSMO_Area_square_ang 298.82

PM7_COSMO_Volue_cubic_ang 345.81

PM7_Electron_Affinity_ev -1.016

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 9.859

PM7_Global_Hardness_ev 4.9295

PM7_Global_Softness_ev 0.20286033066233897

PM7_Chemical_Potential_ev -3.9135

PM7_Electronigativity_ev 3.9135

PM7_Back_Donation_Energy_ev -1.232375

PM7_Electrophilicity_ev 1.5534518967440918

OPENEYE_Name ~{tert}-butyl (2~{S})-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidine-1-carboxylate

SMILES C(#CCN(C)C)C1CCCN1C(=O)OC(C)(C)C

Canonical_SMILES CN(CC#C[C@@H]1CCCN1C(=O)OC(C)(C)C)C

InChI 1/C14H24N2O2/c1-14(2,3)18-13(17)16-11-7-9-12(16)8-6-10-15(4)5/h12H,7,9-11H2,1-5H3

InChI_3D 1S/C14H24N2O2/c1-14(2,3)18-13(17)16-11-7-9-12(16)8-6-10-15(4)5/h12H,7,9-11H2,1-5H3/t12-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,2,4,1,5,13,6,7,3,14,16,15,17,18/E:(1,2,3)(4,5)/rA:42cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;;;;;;s2;s8s9s10;s3s6s7;s11s12s13;d3;s3s14;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:2.9108,.2372,0;3.8236,-.1711,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3615,5.0439,0;.363,4.0424,0;2.363,4.0454,0;6.4593,-.4014,0;5.7521,-1.9824,0;4.7364,-.5794,0;1.363,4.0439,0;.5008,1.5426,0;5.6493,-.9877,0;-.3675,3.0413,0;1.3645,3.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.8615,5.0447,0;.8615,5.0432,0;1.3607,5.5439,0;.3622,4.5424,0;.3638,3.5424,0;-.137,4.0416,0;2.3638,3.5455,0;2.3622,4.5454,0;2.863,4.0462,0;6.1661,.0037,0;6.7525,-.8064,0;6.8643,-.1082,0;6.2494,-1.931,0;5.2547,-2.0338,0;5.8035,-2.4798,0;4.5323,-1.0358,0;4.9406,-.123,0;

Duplicates CHEMBL107713_p0;CHEMBL2111695_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p0.sdf

Formula	C₁₄H₂₄N₂O₂
MW	252.36
InChIKey	HLUZMEYMWCEXTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	1.8888
PSA	32.78
MR	76.879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.90654
PM7_Total_Energy_ev	-3005.95
PM7_Electronic_Energy_ev	-22071.24157
PM7_Dipole_Debye	2.56746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	1.016
PM7_COSMO_Area_square_ang	298.82
PM7_COSMO_Volue_cubic_ang	345.81
PM7_Electron_Affinity_ev	-1.016
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	9.859
PM7_Global_Hardness_ev	4.9295
PM7_Global_Softness_ev	0.20286033066233897
PM7_Chemical_Potential_ev	-3.9135
PM7_Electronigativity_ev	3.9135
PM7_Back_Donation_Energy_ev	-1.232375
PM7_Electrophilicity_ev	1.5534518967440918
OPENEYE_Name	~{tert}-butyl (2~{S})-2-[3-(dimethylamino)prop-1-ynyl]pyrrolidine-1-carboxylate
SMILES	C(#CCN(C)C)C1CCCN1C(=O)OC(C)(C)C
Canonical_SMILES	CN(CC#C[C@@H]1CCCN1C(=O)OC(C)(C)C)C
InChI	1/C14H24N2O2/c1-14(2,3)18-13(17)16-11-7-9-12(16)8-6-10-15(4)5/h12H,7,9-11H2,1-5H3
InChI_3D	1S/C14H24N2O2/c1-14(2,3)18-13(17)16-11-7-9-12(16)8-6-10-15(4)5/h12H,7,9-11H2,1-5H3/t12-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,2,4,1,5,13,6,7,3,14,16,15,17,18/E:(1,2,3)(4,5)/rA:42cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;s4;s1s5;;;;;;s2;s8s9s10;s3s6s7;s11s12s13;d3;s3s14;s4;s4;s5;s5;s6;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:2.9108,.2372,0;3.8236,-.1711,0;.4993,2.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3615,5.0439,0;.363,4.0424,0;2.363,4.0454,0;6.4593,-.4014,0;5.7521,-1.9824,0;4.7364,-.5794,0;1.363,4.0439,0;.5008,1.5426,0;5.6493,-.9877,0;-.3675,3.0413,0;1.3645,3.0439,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.8615,5.0447,0;.8615,5.0432,0;1.3607,5.5439,0;.3622,4.5424,0;.3638,3.5424,0;-.137,4.0416,0;2.3638,3.5455,0;2.3622,4.5454,0;2.863,4.0462,0;6.1661,.0037,0;6.7525,-.8064,0;6.8643,-.1082,0;6.2494,-1.931,0;5.2547,-2.0338,0;5.8035,-2.4798,0;4.5323,-1.0358,0;4.9406,-.123,0;
Duplicates	CHEMBL107713_p0;CHEMBL2111695_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107713_p0.sdf