CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103016_p0 (3124)

Formula C₂₆H₅₂N₂

MW 392.71

InChIKey SLVLJXXYAAOBSA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.84

logP 7.0693

PSA 6.48

MR 132.055

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.00385

PM7_Total_Energy_ev -4269.59047

PM7_Electronic_Energy_ev -45469.87412

PM7_Dipole_Debye 1.10276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.285

PM7_LUMO_Energy_ev 3.09

PM7_COSMO_Area_square_ang 466.81

PM7_COSMO_Volue_cubic_ang 598.58

PM7_Electron_Affinity_ev -3.09

PM7_Ionization_Energy_ev 8.285

PM7_Energy_Gap_ev 11.375

PM7_Global_Hardness_ev 5.6875

PM7_Global_Softness_ev 0.17582417582417584

PM7_Chemical_Potential_ev -2.5975

PM7_Electronigativity_ev 2.5975

PM7_Back_Donation_Energy_ev -1.421875

PM7_Electrophilicity_ev 0.5931434065934066

OPENEYE_Name ~{N}-butyl-~{N}-[3-[(2~{R})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]propyl]butan-1-amine

SMILES C1CC(CCC12CCN(C2)CCCN(CCCC)CCCC)(CCC)CCC

Canonical_SMILES CCCCN(CCCN1CCC2(C1)CCC(CC2)(CCC)CCC)CCCC

InChI 1/C26H52N2/c1-5-9-19-27(20-10-6-2)21-11-22-28-23-18-26(24-28)16-14-25(12-7-3,13-8-4)15-17-26/h5-24H2,1-4H3

InChI_3D 1S/C26H52N2/c1-5-9-19-27(20-10-6-2)21-11-22-28-23-18-26(24-28)16-14-25(12-7-3,13-8-4)15-17-26/h5-24H2,1-4H3

AuxInfo 1/0/N:12,13,10,11,18,19,16,17,20,21,22,14,15,3,4,1,2,5,24,25,26,23,6,7,9,8,28,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;s12;s13;s18;s19;;s22;s20;s21;s22;s6s7s23;s24s25s26;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;6.4245,-6.8167,0;10.4688,-1.1914,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;6.5241,-5.8217,0;9.5573,-1.6027,0;6.6236,-4.8266,0;8.6458,-2.014,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.7232,-3.8316,0;7.7343,-2.4253,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;6.922,-6.8665,0;5.927,-6.7669,0;6.3747,-7.3142,0;10.2631,-.7357,0;10.6744,-1.6472,0;10.9245,-.9858,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;6.0265,-5.7719,0;7.0216,-5.8714,0;9.7629,-2.0585,0;9.3516,-1.1469,0;6.1261,-4.7768,0;7.1211,-4.8764,0;8.8514,-2.4697,0;8.4401,-1.5582,0;4.907,-2.0751,0;5.4907,-1.2631,0;4.0951,-1.4913,0;4.6788,-.6794,0;7.2207,-3.8814,0;6.2257,-3.7818,0;7.5286,-1.9695,0;7.9399,-2.881,0;5.7189,-2.6588,0;6.3027,-1.8469,0;

Duplicates CHEMBL103016_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p0.sdf

Formula	C₂₆H₅₂N₂
MW	392.71
InChIKey	SLVLJXXYAAOBSA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.84
logP	7.0693
PSA	6.48
MR	132.055
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.00385
PM7_Total_Energy_ev	-4269.59047
PM7_Electronic_Energy_ev	-45469.87412
PM7_Dipole_Debye	1.10276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.285
PM7_LUMO_Energy_ev	3.09
PM7_COSMO_Area_square_ang	466.81
PM7_COSMO_Volue_cubic_ang	598.58
PM7_Electron_Affinity_ev	-3.09
PM7_Ionization_Energy_ev	8.285
PM7_Energy_Gap_ev	11.375
PM7_Global_Hardness_ev	5.6875
PM7_Global_Softness_ev	0.17582417582417584
PM7_Chemical_Potential_ev	-2.5975
PM7_Electronigativity_ev	2.5975
PM7_Back_Donation_Energy_ev	-1.421875
PM7_Electrophilicity_ev	0.5931434065934066
OPENEYE_Name	~{N}-butyl-~{N}-[3-[(2~{R})-8,8-dipropyl-2-azaspiro[4.5]decan-2-yl]propyl]butan-1-amine
SMILES	C1CC(CCC12CCN(C2)CCCN(CCCC)CCCC)(CCC)CCC
Canonical_SMILES	CCCCN(CCCN1CCC2(C1)CCC(CC2)(CCC)CCC)CCCC
InChI	1/C26H52N2/c1-5-9-19-27(20-10-6-2)21-11-22-28-23-18-26(24-28)16-14-25(12-7-3,13-8-4)15-17-26/h5-24H2,1-4H3
InChI_3D	1S/C26H52N2/c1-5-9-19-27(20-10-6-2)21-11-22-28-23-18-26(24-28)16-14-25(12-7-3,13-8-4)15-17-26/h5-24H2,1-4H3
AuxInfo	1/0/N:12,13,10,11,18,19,16,17,20,21,22,14,15,3,4,1,2,5,24,25,26,23,6,7,9,8,28,27/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)(19,20)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;s12;s13;s18;s19;;s22;s20;s21;s22;s6s7s23;s24s25s26;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;6.4245,-6.8167,0;10.4688,-1.1914,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;6.5241,-5.8217,0;9.5573,-1.6027,0;6.6236,-4.8266,0;8.6458,-2.014,0;5.1989,-1.6691,0;4.3869,-1.0853,0;6.7232,-3.8316,0;7.7343,-2.4253,0;6.0108,-2.2528,0;3.575,-.5016,0;6.8228,-2.8366,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;2.1746,1.0622,0;2.8099,1.2722,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-2.5442,-2.7999,0;-3.1889,-2.0355,0;-3.2488,-2.7401,0;-3.1946,2.0266,0;-3.2564,2.731,0;-2.552,2.7928,0;6.922,-6.8665,0;5.927,-6.7669,0;6.3747,-7.3142,0;10.2631,-.7357,0;10.6744,-1.6472,0;10.9245,-.9858,0;-1.6601,-.7461,0;-1.0154,-1.5105,0;-1.6622,.7414,0;-1.0196,1.5076,0;-2.4245,-1.3908,0;-1.7798,-2.1552,0;-2.4284,1.384,0;-1.7858,2.1502,0;6.0265,-5.7719,0;7.0216,-5.8714,0;9.7629,-2.0585,0;9.3516,-1.1469,0;6.1261,-4.7768,0;7.1211,-4.8764,0;8.8514,-2.4697,0;8.4401,-1.5582,0;4.907,-2.0751,0;5.4907,-1.2631,0;4.0951,-1.4913,0;4.6788,-.6794,0;7.2207,-3.8814,0;6.2257,-3.7818,0;7.5286,-1.9695,0;7.9399,-2.881,0;5.7189,-2.6588,0;6.3027,-1.8469,0;
Duplicates	CHEMBL103016_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p0.sdf