CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103016_p7 (3125)

Formula C₂₆H₅₄N₂

MW 394.73

InChIKey SLVLJXXYAAOBSA-KCLLIBFJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 82

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.84

logP 5.8664

PSA 8.88

MR 134.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.31895

PM7_Total_Energy_ev -4282.06394

PM7_Electronic_Energy_ev -44188.21123

PM7_Dipole_Debye 23.35165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.553

PM7_LUMO_Energy_ev -6.368

PM7_COSMO_Area_square_ang 497.01

PM7_COSMO_Volue_cubic_ang 599.05

PM7_Electron_Affinity_ev 6.368

PM7_Ionization_Energy_ev 14.553

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -10.4605

PM7_Electronigativity_ev 10.4605

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 13.368608460598656

OPENEYE_Name dibutyl-[3-[(2~{R})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propyl]ammonium

SMILES C1CC(CCC12CC[NH+](C2)CCC[NH+](CCCC)CCCC)(CCC)CCC

Canonical_SMILES CCCC[NH+](CCC[N@H+]1CCC2(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/p+2/fC26H54N2/h27-28H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;8.4511,4.3464,0;5.3465,9.0752,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;7.4719,4.5494,0;5.1435,8.096,0;6.4927,4.7524,0;4.9404,7.1168,0;4.1283,3.2001,0;3.9253,2.221,0;5.5136,4.9554,0;4.7374,6.1376,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;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;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-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;8.3496,3.8568,0;8.5526,4.8359,0;8.9407,4.2448,0;5.8361,8.9737,0;4.8569,9.1767,0;5.448,9.5648,0;-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;7.5734,5.039,0;7.3704,4.0598,0;4.6539,8.1975,0;5.633,7.9945,0;6.5942,5.242,0;6.3912,4.2628,0;4.4508,7.2183,0;5.43,7.0153,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;5.6151,5.445,0;5.412,4.4659,0;4.2478,6.2392,0;5.227,6.0361,0;4.8209,4.0778,0;3.8418,4.2808,0;4.0675,.4576,0;4.0448,5.26,0;

Duplicates CHEMBL103016_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p7.sdf

Formula	C₂₆H₅₄N₂
MW	394.73
InChIKey	SLVLJXXYAAOBSA-KCLLIBFJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	82
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.84
logP	5.8664
PSA	8.88
MR	134.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.31895
PM7_Total_Energy_ev	-4282.06394
PM7_Electronic_Energy_ev	-44188.21123
PM7_Dipole_Debye	23.35165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.553
PM7_LUMO_Energy_ev	-6.368
PM7_COSMO_Area_square_ang	497.01
PM7_COSMO_Volue_cubic_ang	599.05
PM7_Electron_Affinity_ev	6.368
PM7_Ionization_Energy_ev	14.553
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-10.4605
PM7_Electronigativity_ev	10.4605
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	13.368608460598656
OPENEYE_Name	dibutyl-[3-[(2~{R})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propyl]ammonium
SMILES	C1CC(CCC12CC[NH+](C2)CCC[NH+](CCCC)CCCC)(CCC)CCC
Canonical_SMILES	CCCC[NH+](CCC[N@H+]1CCC2(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/p+2/fC26H54N2/h27-28H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;8.4511,4.3464,0;5.3465,9.0752,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;7.4719,4.5494,0;5.1435,8.096,0;6.4927,4.7524,0;4.9404,7.1168,0;4.1283,3.2001,0;3.9253,2.221,0;5.5136,4.9554,0;4.7374,6.1376,0;4.3314,4.1793,0;3.57,.5074,0;4.5344,5.1585,0;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;2.8227,-1.2739,0;2.1853,-1.0704,0;4.072,-.4469,0;3.6814,-.9901,0;2.1746,1.0622,0;2.8099,1.2722,0;-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;8.3496,3.8568,0;8.5526,4.8359,0;8.9407,4.2448,0;5.8361,8.9737,0;4.8569,9.1767,0;5.448,9.5648,0;-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;7.5734,5.039,0;7.3704,4.0598,0;4.6539,8.1975,0;5.633,7.9945,0;6.5942,5.242,0;6.3912,4.2628,0;4.4508,7.2183,0;5.43,7.0153,0;3.6387,3.3016,0;4.6179,3.0986,0;4.4149,2.1194,0;3.4357,2.3225,0;5.6151,5.445,0;5.412,4.4659,0;4.2478,6.2392,0;5.227,6.0361,0;4.8209,4.0778,0;3.8418,4.2808,0;4.0675,.4576,0;4.0448,5.26,0;
Duplicates	CHEMBL103016_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103016_p7.sdf