CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111087_p0 (12031)

Formula C₁₃H₂₀N₂O₂

MW 236.31

InChIKey OPAUHIRZERWWPD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

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 1.92

logP 1.1922

PSA 32.78

MR 73.835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.54515

PM7_Total_Energy_ev -2828.38211

PM7_Electronic_Energy_ev -19121.78166

PM7_Dipole_Debye 2.54479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev 0.927

PM7_COSMO_Area_square_ang 282.37

PM7_COSMO_Volue_cubic_ang 306.97

PM7_Electron_Affinity_ev -0.927

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 9.753

PM7_Global_Hardness_ev 4.8765

PM7_Global_Softness_ev 0.20506510817184456

PM7_Chemical_Potential_ev -3.9495

PM7_Electronigativity_ev 3.9495

PM7_Back_Donation_Energy_ev -1.219125

PM7_Electrophilicity_ev 1.5993591971701016

OPENEYE_Name methyl (2~{S})-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate

SMILES C(#CCN1CCCC1)C2CCCN2C(=O)OC

Canonical_SMILES COC(=O)N1CCC[C@H]1C#CCN1CCCC1

InChI 1/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3

InChI_3D 1S/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:12,4,5,2,6,1,7,9,10,13,8,11,3,15,14,16,17/E:(2,3)(8,9)/rA:37cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;s2;s3s8s11;s9s10s13;d3;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;/rC:.4962,4.5426,0;.4977,3.5426,0;-1.0052,4.5712,0;;1.0015,0,0;-.1675,7.0232,0;.7001,6.5229,0;-.9085,6.3518,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.5426,0;-2.5062,3.7068,0;.4993,2.5426,0;-.5043,5.4367,0;.5008,1.5426,0;-.5062,3.7047,0;-2.0052,4.5723,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.1259,7.4281,0;-.5398,7.357,0;1.176,6.3694,0;.9029,6.9799,0;-1.2028,6.756,0;-1.3417,6.1023,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9921,5.4914,0;-2.9389,3.9573,0;-2.0734,3.4564,0;-2.7566,3.2741,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL111087_p0;CHEMBL2111696_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p0.sdf

Formula	C₁₃H₂₀N₂O₂
MW	236.31
InChIKey	OPAUHIRZERWWPD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
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	1.92
logP	1.1922
PSA	32.78
MR	73.835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.54515
PM7_Total_Energy_ev	-2828.38211
PM7_Electronic_Energy_ev	-19121.78166
PM7_Dipole_Debye	2.54479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	0.927
PM7_COSMO_Area_square_ang	282.37
PM7_COSMO_Volue_cubic_ang	306.97
PM7_Electron_Affinity_ev	-0.927
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	9.753
PM7_Global_Hardness_ev	4.8765
PM7_Global_Softness_ev	0.20506510817184456
PM7_Chemical_Potential_ev	-3.9495
PM7_Electronigativity_ev	3.9495
PM7_Back_Donation_Energy_ev	-1.219125
PM7_Electrophilicity_ev	1.5993591971701016
OPENEYE_Name	methyl (2~{S})-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILES	C(#CCN1CCCC1)C2CCCN2C(=O)OC
Canonical_SMILES	COC(=O)N1CCC[C@H]1C#CCN1CCCC1
InChI	1/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3
InChI_3D	1S/C13H20N2O2/c1-17-13(16)15-11-5-7-12(15)6-4-10-14-8-2-3-9-14/h12H,2-3,5,7-11H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:12,4,5,2,6,1,7,9,10,13,8,11,3,15,14,16,17/E:(2,3)(8,9)/rA:37cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;s2;s3s8s11;s9s10s13;d3;s3s12;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;/rC:.4962,4.5426,0;.4977,3.5426,0;-1.0052,4.5712,0;;1.0015,0,0;-.1675,7.0232,0;.7001,6.5229,0;-.9085,6.3518,0;-.3065,.9518,0;1.3133,.9518,0;.4947,5.5426,0;-2.5062,3.7068,0;.4993,2.5426,0;-.5043,5.4367,0;.5008,1.5426,0;-.5062,3.7047,0;-2.0052,4.5723,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;.1259,7.4281,0;-.5398,7.357,0;1.176,6.3694,0;.9029,6.9799,0;-1.2028,6.756,0;-1.3417,6.1023,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9921,5.4914,0;-2.9389,3.9573,0;-2.0734,3.4564,0;-2.7566,3.2741,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL111087_p0;CHEMBL2111696_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111087_p0.sdf