CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108439_p0 (9028)

Formula C₁₆H₂₆N₂O₂

MW 278.39

InChIKey LVDNNKJGKTWTDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 47

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 3.24

logP 2.3609

PSA 32.78

MR 88.294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.58359

PM7_Total_Energy_ev -3278.61871

PM7_Electronic_Energy_ev -25533.93337

PM7_Dipole_Debye 2.54192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.803

PM7_LUMO_Energy_ev 1.018

PM7_COSMO_Area_square_ang 319.03

PM7_COSMO_Volue_cubic_ang 374.53

PM7_Electron_Affinity_ev -1.018

PM7_Ionization_Energy_ev 8.803

PM7_Energy_Gap_ev 9.821

PM7_Global_Hardness_ev 4.9105

PM7_Global_Softness_ev 0.20364524997454433

PM7_Chemical_Potential_ev -3.8925

PM7_Electronigativity_ev 3.8925

PM7_Back_Donation_Energy_ev -1.227625

PM7_Electrophilicity_ev 1.5427712300173098

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

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

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

InChI 1/C16H26N2O2/c1-16(2,3)20-15(19)18-13-7-9-14(18)8-6-12-17-10-4-5-11-17/h14H,4-5,7,9-13H2,1-3H3

InChI_3D 1S/C16H26N2O2/c1-16(2,3)20-15(19)18-13-7-9-14(18)8-6-12-17-10-4-5-11-17/h14H,4-5,7,9-13H2,1-3H3/t14-/m1/s1

AuxInfo 1/0/N:12,13,14,4,5,2,6,1,7,9,10,15,8,11,3,16,18,17,19,20/E:(1,2,3)(4,5)(10,11)/rA:46cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;;;s2;s12s13s14;s3s8s11;s9s10s15;d3;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/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;-3.3716,4.2077,0;-1.6407,3.2059,0;.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;-3.6221,3.775,0;-3.1212,4.6405,0;-3.8044,4.4582,0;-1.8911,2.7731,0;-1.3902,3.6386,0;-1.2079,2.9554,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates CHEMBL108439_p0;CHEMBL326905_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p0.sdf

Formula	C₁₆H₂₆N₂O₂
MW	278.39
InChIKey	LVDNNKJGKTWTDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	47
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	3.24
logP	2.3609
PSA	32.78
MR	88.294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.58359
PM7_Total_Energy_ev	-3278.61871
PM7_Electronic_Energy_ev	-25533.93337
PM7_Dipole_Debye	2.54192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.803
PM7_LUMO_Energy_ev	1.018
PM7_COSMO_Area_square_ang	319.03
PM7_COSMO_Volue_cubic_ang	374.53
PM7_Electron_Affinity_ev	-1.018
PM7_Ionization_Energy_ev	8.803
PM7_Energy_Gap_ev	9.821
PM7_Global_Hardness_ev	4.9105
PM7_Global_Softness_ev	0.20364524997454433
PM7_Chemical_Potential_ev	-3.8925
PM7_Electronigativity_ev	3.8925
PM7_Back_Donation_Energy_ev	-1.227625
PM7_Electrophilicity_ev	1.5427712300173098
OPENEYE_Name	~{tert}-butyl (2~{S})-2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidine-1-carboxylate
SMILES	C(#CCN1CCCC1)C2CCCN2C(=O)OC(C)(C)C
Canonical_SMILES	O=C(N1CCC[C@H]1C#CCN1CCCC1)OC(C)(C)C
InChI	1/C16H26N2O2/c1-16(2,3)20-15(19)18-13-7-9-14(18)8-6-12-17-10-4-5-11-17/h14H,4-5,7,9-13H2,1-3H3
InChI_3D	1S/C16H26N2O2/c1-16(2,3)20-15(19)18-13-7-9-14(18)8-6-12-17-10-4-5-11-17/h14H,4-5,7,9-13H2,1-3H3/t14-/m1/s1
AuxInfo	1/0/N:12,13,14,4,5,2,6,1,7,9,10,15,8,11,3,16,18,17,19,20/E:(1,2,3)(4,5)(10,11)/rA:46cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;s4;;s6;s6;s4;s5;s1s7;;;;s2;s12s13s14;s3s8s11;s9s10s15;d3;s3s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/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;-3.3716,4.2077,0;-1.6407,3.2059,0;.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;-3.6221,3.775,0;-3.1212,4.6405,0;-3.8044,4.4582,0;-1.8911,2.7731,0;-1.3902,3.6386,0;-1.2079,2.9554,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	CHEMBL108439_p0;CHEMBL326905_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108439_p0.sdf