CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107491_p0 (7999)

Formula C₁₄H₂₂N₂O₂

MW 250.34

InChIKey FLPGAXDSEYDOAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 41

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 2.32

logP 1.5823

PSA 32.78

MR 78.642

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.3797

PM7_Total_Energy_ev -2978.44234

PM7_Electronic_Energy_ev -21062.31369

PM7_Dipole_Debye 2.6179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev 0.967

PM7_COSMO_Area_square_ang 297.71

PM7_COSMO_Volue_cubic_ang 329.75

PM7_Electron_Affinity_ev -0.967

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -3.9295

PM7_Electronigativity_ev 3.9295

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 1.576735448789952

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

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

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

InChI 1/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3

InChI_3D 1S/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/t13-/m1/s1

AuxInfo 1/0/N:12,14,4,5,2,6,1,7,9,10,13,8,11,3,16,15,17,18/E:(3,4)(9,10)/rA:40cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;s2;s12;s3s8s11;s9s10s13;d3;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;/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;-3.0071,2.8413,0;.4993,2.5426,0;-2.5062,3.7068,0;-.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;-2.5743,2.5909,0;-3.4398,3.0918,0;-3.2575,2.4086,0;.9993,2.5434,0;-.0007,2.5418,0;-2.9389,3.9573,0;-2.0734,3.4564,0;

Duplicates CHEMBL107491_p0;CHEMBL2111700_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p0.sdf

Formula	C₁₄H₂₂N₂O₂
MW	250.34
InChIKey	FLPGAXDSEYDOAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	41
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	2.32
logP	1.5823
PSA	32.78
MR	78.642
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.3797
PM7_Total_Energy_ev	-2978.44234
PM7_Electronic_Energy_ev	-21062.31369
PM7_Dipole_Debye	2.6179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	0.967
PM7_COSMO_Area_square_ang	297.71
PM7_COSMO_Volue_cubic_ang	329.75
PM7_Electron_Affinity_ev	-0.967
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-3.9295
PM7_Electronigativity_ev	3.9295
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	1.576735448789952
OPENEYE_Name	ethyl (2~{S})-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILES	C(#CCN1CCCC1)C2CCCN2C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC[C@H]1C#CCN1CCCC1
InChI	1/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3
InChI_3D	1S/C14H22N2O2/c1-2-18-14(17)16-12-6-8-13(16)7-5-11-15-9-3-4-10-15/h13H,2-4,6,8-12H2,1H3/t13-/m1/s1
AuxInfo	1/0/N:12,14,4,5,2,6,1,7,9,10,13,8,11,3,16,15,17,18/E:(3,4)(9,10)/rA:40cCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;s2;s12;s3s8s11;s9s10s13;d3;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s14;s14;/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;-3.0071,2.8413,0;.4993,2.5426,0;-2.5062,3.7068,0;-.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;-2.5743,2.5909,0;-3.4398,3.0918,0;-3.2575,2.4086,0;.9993,2.5434,0;-.0007,2.5418,0;-2.9389,3.9573,0;-2.0734,3.4564,0;
Duplicates	CHEMBL107491_p0;CHEMBL2111700_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107491_p0.sdf