CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101665_s0 (1781)

Formula C₂₂H₄₆N₂

MW 338.62

InChIKey DVTHMUBJYGMWTJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 5.0388

PSA 0

MR 113.362

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 282.79557

PM7_Total_Energy_ev -3681.6857

PM7_Electronic_Energy_ev -35956.8911

PM7_Dipole_Debye 33.14944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.54

PM7_LUMO_Energy_ev -6.806

PM7_COSMO_Area_square_ang 418.51

PM7_COSMO_Volue_cubic_ang 509.52

PM7_Electron_Affinity_ev 6.806

PM7_Ionization_Energy_ev 14.54

PM7_Energy_Gap_ev 7.734

PM7_Global_Hardness_ev 3.867

PM7_Global_Softness_ev 0.2585983966899405

PM7_Chemical_Potential_ev -10.673

PM7_Electronigativity_ev 10.673

PM7_Back_Donation_Energy_ev -0.96675

PM7_Electrophilicity_ev 14.728850400827515

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

SMILES C1CC(CCC12CC[N+](C2)(C)CCC[N+](C)(C)C)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CC[N@+](C2)(C)CCC[N+](C)(C)C

InChI 1/C22H46N2/c1-7-10-21(11-8-2)12-14-22(15-13-21)16-19-24(6,20-22)18-9-17-23(3,4)5/h7-20H2,1-6H3/q+2

InChI_3D 1S/C22H46N2/c1-7-10-21(11-8-2)12-14-22(15-13-21)16-19-24(6,20-22)18-9-17-23(3,4)5/h7-20H2,1-6H3/q+2/t24-/m0/s1

AuxInfo 1/0/N:10,11,13,14,15,12,18,19,20,16,17,3,4,1,2,5,22,21,6,7,9,8,24,23/E:(1,2)(3,4,5)(7,8)(10,11)(12,13)(14,15)/CRV:23+1,24+1/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;;;s9;s9;s10s16;s11s17;;s20;s20;s6s7s12s21;s13s14s15s22;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;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/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;3.9253,2.221,0;9.2914,-.0652,0;8.1968,-.9606,0;8.396,1.0294,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;6.3063,.2336,0;5.3113,.3331,0;7.3014,.134,0;3.57,.5074,0;8.2964,.0344,0;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;3.4357,2.3225,0;4.4149,2.1194,0;4.0268,2.7105,0;9.3412,.4323,0;9.2416,-.5627,0;9.7889,-.115,0;8.6943,-1.0104,0;7.6993,-.9108,0;8.147,-1.4582,0;7.8985,1.0792,0;8.8935,.9796,0;8.4458,1.5269,0;-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;6.3561,.7311,0;6.2565,-.264,0;5.2615,-.1644,0;5.3611,.8306,0;7.3512,.6315,0;7.2516,-.3635,0;

Duplicates CHEMBL101665_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101665_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101665_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101665_s0.sdf

Formula	C₂₂H₄₆N₂
MW	338.62
InChIKey	DVTHMUBJYGMWTJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	5.0388
PSA	0
MR	113.362
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	282.79557
PM7_Total_Energy_ev	-3681.6857
PM7_Electronic_Energy_ev	-35956.8911
PM7_Dipole_Debye	33.14944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.54
PM7_LUMO_Energy_ev	-6.806
PM7_COSMO_Area_square_ang	418.51
PM7_COSMO_Volue_cubic_ang	509.52
PM7_Electron_Affinity_ev	6.806
PM7_Ionization_Energy_ev	14.54
PM7_Energy_Gap_ev	7.734
PM7_Global_Hardness_ev	3.867
PM7_Global_Softness_ev	0.2585983966899405
PM7_Chemical_Potential_ev	-10.673
PM7_Electronigativity_ev	10.673
PM7_Back_Donation_Energy_ev	-0.96675
PM7_Electrophilicity_ev	14.728850400827515
OPENEYE_Name	trimethyl-[3-[(2~{R})-2-methyl-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propyl]ammonium
SMILES	C1CC(CCC12CC[N+](C2)(C)CCC[N+](C)(C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CC[N@+](C2)(C)CCC[N+](C)(C)C
InChI	1/C22H46N2/c1-7-10-21(11-8-2)12-14-22(15-13-21)16-19-24(6,20-22)18-9-17-23(3,4)5/h7-20H2,1-6H3/q+2
InChI_3D	1S/C22H46N2/c1-7-10-21(11-8-2)12-14-22(15-13-21)16-19-24(6,20-22)18-9-17-23(3,4)5/h7-20H2,1-6H3/q+2/t24-/m0/s1
AuxInfo	1/0/N:10,11,13,14,15,12,18,19,20,16,17,3,4,1,2,5,22,21,6,7,9,8,24,23/E:(1,2)(3,4,5)(7,8)(10,11)(12,13)(14,15)/CRV:23+1,24+1/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;;;s9;s9;s10s16;s11s17;;s20;s20;s6s7s12s21;s13s14s15s22;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;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/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;3.9253,2.221,0;9.2914,-.0652,0;8.1968,-.9606,0;8.396,1.0294,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;6.3063,.2336,0;5.3113,.3331,0;7.3014,.134,0;3.57,.5074,0;8.2964,.0344,0;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;3.4357,2.3225,0;4.4149,2.1194,0;4.0268,2.7105,0;9.3412,.4323,0;9.2416,-.5627,0;9.7889,-.115,0;8.6943,-1.0104,0;7.6993,-.9108,0;8.147,-1.4582,0;7.8985,1.0792,0;8.8935,.9796,0;8.4458,1.5269,0;-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;6.3561,.7311,0;6.2565,-.264,0;5.2615,-.1644,0;5.3611,.8306,0;7.3512,.6315,0;7.2516,-.3635,0;
Duplicates	CHEMBL101665_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101665_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101665_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101665_s0.sdf