CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100582_p7 (609)

Formula C₂₁H₄₄N₂

MW 324.59

InChIKey SIACUNBFWFYFHZ-VBVWGZDKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 67

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 9

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 6.56

logP 3.9159

PSA 8.88

MR 110.24

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 277.62602

PM7_Total_Energy_ev -3532.20147

PM7_Electronic_Energy_ev -33200.7884

PM7_Dipole_Debye 34.86036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.564

PM7_LUMO_Energy_ev -6.565

PM7_COSMO_Area_square_ang 412.08

PM7_COSMO_Volue_cubic_ang 487.13

PM7_Electron_Affinity_ev 6.565

PM7_Ionization_Energy_ev 14.564

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -10.5645

PM7_Electronigativity_ev 10.5645

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 13.952826634579322

OPENEYE_Name 4-[(2~{S})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]butyl-dimethyl-ammonium

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

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

InChI 1/C21H42N2/c1-5-9-20(10-6-2)11-13-21(14-12-20)15-18-23(19-21)17-8-7-16-22(3)4/h5-19H2,1-4H3/p+2/fC21H44N2/h22-23H/q+2

InChI_3D 1S/C21H42N2/c1-5-9-20(10-6-2)11-13-21(14-12-20)15-18-23(19-21)17-8-7-16-22(3)4/h5-19H2,1-4H3/p+2

AuxInfo 1/1/N:10,11,12,13,16,17,19,18,14,15,3,4,1,2,5,21,20,6,7,9,8,23,22/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s18;s19;s6s7s20;s12s13s21;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;s23;/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;5.7166,5.9346,0;4.9404,7.1168,0;-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;4.5344,5.1585,0;3.57,.5074,0;4.7374,6.1376,0;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;5.6151,5.445,0;5.8181,6.4242,0;6.2062,5.8331,0;5.43,7.0153,0;5.0419,7.6064,0;4.4508,7.2183,0;-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;3.6387,3.3016,0;4.6179,3.0986,0;4.8209,4.0778,0;3.8418,4.2808,0;4.4149,2.1194,0;3.4357,2.3225,0;5.024,5.057,0;4.0448,5.26,0;4.0675,.4576,0;4.2478,6.2392,0;

Duplicates CHEMBL100582_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p7.sdf

Formula	C₂₁H₄₄N₂
MW	324.59
InChIKey	SIACUNBFWFYFHZ-VBVWGZDKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	67
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	9
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	6.56
logP	3.9159
PSA	8.88
MR	110.24
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	277.62602
PM7_Total_Energy_ev	-3532.20147
PM7_Electronic_Energy_ev	-33200.7884
PM7_Dipole_Debye	34.86036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.564
PM7_LUMO_Energy_ev	-6.565
PM7_COSMO_Area_square_ang	412.08
PM7_COSMO_Volue_cubic_ang	487.13
PM7_Electron_Affinity_ev	6.565
PM7_Ionization_Energy_ev	14.564
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-10.5645
PM7_Electronigativity_ev	10.5645
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	13.952826634579322
OPENEYE_Name	4-[(2~{S})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]butyl-dimethyl-ammonium
SMILES	C1CC(CCC12CC[NH+](C2)CCCC[NH+](C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCCC[NH+](C)C
InChI	1/C21H42N2/c1-5-9-20(10-6-2)11-13-21(14-12-20)15-18-23(19-21)17-8-7-16-22(3)4/h5-19H2,1-4H3/p+2/fC21H44N2/h22-23H/q+2
InChI_3D	1S/C21H42N2/c1-5-9-20(10-6-2)11-13-21(14-12-20)15-18-23(19-21)17-8-7-16-22(3)4/h5-19H2,1-4H3/p+2
AuxInfo	1/1/N:10,11,12,13,16,17,19,18,14,15,3,4,1,2,5,21,20,6,7,9,8,23,22/E:(1,2)(3,4)(5,6)(9,10)(11,12)(13,14)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s18;s19;s6s7s20;s12s13s21;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;s23;/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;5.7166,5.9346,0;4.9404,7.1168,0;-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;4.5344,5.1585,0;3.57,.5074,0;4.7374,6.1376,0;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;5.6151,5.445,0;5.8181,6.4242,0;6.2062,5.8331,0;5.43,7.0153,0;5.0419,7.6064,0;4.4508,7.2183,0;-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;3.6387,3.3016,0;4.6179,3.0986,0;4.8209,4.0778,0;3.8418,4.2808,0;4.4149,2.1194,0;3.4357,2.3225,0;5.024,5.057,0;4.0448,5.26,0;4.0675,.4576,0;4.2478,6.2392,0;
Duplicates	CHEMBL100582_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100582_p7.sdf