CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103845_p7 (3959)

Formula C₂₃H₄₆N₂

MW 350.63

InChIKey FPYDSYNEQOHKET-ROXXDHJONA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 3

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 6.98

logP 6.0193

PSA 8.88

MR 121.36

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 276.60259

PM7_Total_Energy_ev -3805.06983

PM7_Electronic_Energy_ev -36644.22187

PM7_Dipole_Debye 29.13761

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.568

PM7_LUMO_Energy_ev -6.551

PM7_COSMO_Area_square_ang 428.31

PM7_COSMO_Volue_cubic_ang 514.24

PM7_Electron_Affinity_ev 6.551

PM7_Ionization_Energy_ev 14.568

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -10.5595

PM7_Electronigativity_ev 10.5595

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 13.908324840962953

OPENEYE_Name (2~{R})-2-(3-piperidin-1-ium-1-ylpropyl)-8,8-dipropyl-2-azoniaspiro[4.5]decane

SMILES C1CC[NH+](CC1)CCC[NH+]2CCC3(C2)CCC(CC3)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCC[NH+]1CCCCC1

InChI 1/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3/p+2/fC23H46N2/h24-25H/q+2

InChI_3D 1S/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3/p+2

AuxInfo 1/1/N:15,16,19,20,1,2,3,21,17,18,6,7,4,5,8,9,10,22,23,11,12,14,13,24,25/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;;s2;s3;s8;;s4s5s8s12;s6s7;;;s14;s14;s15s17;s16s18;;s21;s21;s9s10s22;s11s12s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:6.2671,7.1354,0;6.4122,6.1459,0;5.3399,7.5099,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;5.6219,5.5247,0;4.5496,6.8886,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.1283,3.2001,0;4.3314,4.1793,0;3.9253,2.221,0;4.6866,5.8929,0;3.57,.5074,0;6.3701,7.6246,0;6.7669,7.1199,0;6.8869,6.3028,0;6.6487,5.7054,0;4.9676,7.8437,0;5.6044,7.9342,0;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;5.9952,5.1919,0;5.3599,5.0988,0;4.074,6.7345,0;4.3144,7.3298,0;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;-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;4.6179,3.0986,0;3.6387,3.3016,0;3.8418,4.2808,0;4.8209,4.0778,0;4.4149,2.1194,0;3.4357,2.3225,0;4.1869,5.9098,0;4.0675,.4576,0;

Duplicates CHEMBL103845_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p7.sdf

Formula	C₂₃H₄₆N₂
MW	350.63
InChIKey	FPYDSYNEQOHKET-ROXXDHJONA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	3
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	6.98
logP	6.0193
PSA	8.88
MR	121.36
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	276.60259
PM7_Total_Energy_ev	-3805.06983
PM7_Electronic_Energy_ev	-36644.22187
PM7_Dipole_Debye	29.13761
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.568
PM7_LUMO_Energy_ev	-6.551
PM7_COSMO_Area_square_ang	428.31
PM7_COSMO_Volue_cubic_ang	514.24
PM7_Electron_Affinity_ev	6.551
PM7_Ionization_Energy_ev	14.568
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-10.5595
PM7_Electronigativity_ev	10.5595
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	13.908324840962953
OPENEYE_Name	(2~{R})-2-(3-piperidin-1-ium-1-ylpropyl)-8,8-dipropyl-2-azoniaspiro[4.5]decane
SMILES	C1CC[NH+](CC1)CCC[NH+]2CCC3(C2)CCC(CC3)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCC[NH+]1CCCCC1
InChI	1/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3/p+2/fC23H46N2/h24-25H/q+2
InChI_3D	1S/C23H44N2/c1-3-9-22(10-4-2)11-13-23(14-12-22)15-20-25(21-23)19-8-18-24-16-6-5-7-17-24/h3-21H2,1-2H3/p+2
AuxInfo	1/1/N:15,16,19,20,1,2,3,21,17,18,6,7,4,5,8,9,10,22,23,11,12,14,13,24,25/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(16,17)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s4;s5;;s2;s3;s8;;s4s5s8s12;s6s7;;;s14;s14;s15s17;s16s18;;s21;s21;s9s10s22;s11s12s23;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;/rC:6.2671,7.1354,0;6.4122,6.1459,0;5.3399,7.5099,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.617,-.8182,0;5.6219,5.5247,0;4.5496,6.8886,0;3.575,-.5016,0;2.6088,.8144,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;4.1283,3.2001,0;4.3314,4.1793,0;3.9253,2.221,0;4.6866,5.8929,0;3.57,.5074,0;6.3701,7.6246,0;6.7669,7.1199,0;6.8869,6.3028,0;6.6487,5.7054,0;4.9676,7.8437,0;5.6044,7.9342,0;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;5.9952,5.1919,0;5.3599,5.0988,0;4.074,6.7345,0;4.3144,7.3298,0;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;-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;4.6179,3.0986,0;3.6387,3.3016,0;3.8418,4.2808,0;4.8209,4.0778,0;4.4149,2.1194,0;3.4357,2.3225,0;4.1869,5.9098,0;4.0675,.4576,0;
Duplicates	CHEMBL103845_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103845_p7.sdf