CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103866_p7 (3983)

Formula C₂₂H₄₆N₂

MW 338.62

InChIKey RTMFCHURDXCBAR-OEWAONRANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 70

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 5

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 7.05

logP 4.306

PSA 8.88

MR 115.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 263.09388

PM7_Total_Energy_ev -3682.60316

PM7_Electronic_Energy_ev -34172.17088

PM7_Dipole_Debye 41.75705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.29

PM7_LUMO_Energy_ev -6.115

PM7_COSMO_Area_square_ang 434.75

PM7_COSMO_Volue_cubic_ang 509.19

PM7_Electron_Affinity_ev 6.115

PM7_Ionization_Energy_ev 14.29

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -10.2025

PM7_Electronigativity_ev 10.2025

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 12.732844801223242

OPENEYE_Name 5-[(2~{S})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]pentyl-dimethyl-ammonium

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

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

InChI 1/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-7-8-17-23(3)4/h5-20H2,1-4H3/p+2/fC22H46N2/h23-24H/q+2

InChI_3D 1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-7-8-17-23(3)4/h5-20H2,1-4H3/p+2

AuxInfo 1/1/N:10,11,12,13,16,17,18,20,19,14,15,3,4,1,2,5,22,21,6,7,9,8,24,23/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s18;s19;s20;s6s7s21;s12s13s22;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;s24;/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;8.248,3.3672,0;9.0242,2.185,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;5.1075,2.9971,0;4.1283,3.2001,0;6.0867,2.7941,0;3.9253,2.221,0;7.0658,2.591,0;3.57,.5074,0;8.045,2.388,0;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;7.7585,3.4687,0;8.7376,3.2657,0;8.3496,3.8568,0;9.1257,2.6746,0;8.9227,1.6954,0;9.5138,2.0835,0;-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;5.209,3.4867,0;5.006,2.5075,0;3.6387,3.3016,0;4.2298,3.6897,0;5.9852,2.3045,0;6.1882,3.2837,0;4.4149,2.1194,0;3.4357,2.3225,0;7.1674,3.0806,0;6.9643,2.1015,0;4.0675,.4576,0;7.9435,1.8984,0;

Duplicates CHEMBL103866_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103866_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103866_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103866_p7.sdf

Formula	C₂₂H₄₆N₂
MW	338.62
InChIKey	RTMFCHURDXCBAR-OEWAONRANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	70
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	5
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	7.05
logP	4.306
PSA	8.88
MR	115.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	263.09388
PM7_Total_Energy_ev	-3682.60316
PM7_Electronic_Energy_ev	-34172.17088
PM7_Dipole_Debye	41.75705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.29
PM7_LUMO_Energy_ev	-6.115
PM7_COSMO_Area_square_ang	434.75
PM7_COSMO_Volue_cubic_ang	509.19
PM7_Electron_Affinity_ev	6.115
PM7_Ionization_Energy_ev	14.29
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-10.2025
PM7_Electronigativity_ev	10.2025
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	12.732844801223242
OPENEYE_Name	5-[(2~{S})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]pentyl-dimethyl-ammonium
SMILES	C1CC(CCC12CC[NH+](C2)CCCCC[NH+](C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCCCC[NH+](C)C
InChI	1/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-7-8-17-23(3)4/h5-20H2,1-4H3/p+2/fC22H46N2/h23-24H/q+2
InChI_3D	1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-7-8-17-23(3)4/h5-20H2,1-4H3/p+2
AuxInfo	1/1/N:10,11,12,13,16,17,18,20,19,14,15,3,4,1,2,5,22,21,6,7,9,8,24,23/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s18;s19;s20;s6s7s21;s12s13s22;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;s24;/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;8.248,3.3672,0;9.0242,2.185,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;5.1075,2.9971,0;4.1283,3.2001,0;6.0867,2.7941,0;3.9253,2.221,0;7.0658,2.591,0;3.57,.5074,0;8.045,2.388,0;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;7.7585,3.4687,0;8.7376,3.2657,0;8.3496,3.8568,0;9.1257,2.6746,0;8.9227,1.6954,0;9.5138,2.0835,0;-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;5.209,3.4867,0;5.006,2.5075,0;3.6387,3.3016,0;4.2298,3.6897,0;5.9852,2.3045,0;6.1882,3.2837,0;4.4149,2.1194,0;3.4357,2.3225,0;7.1674,3.0806,0;6.9643,2.1015,0;4.0675,.4576,0;7.9435,1.8984,0;
Duplicates	CHEMBL103866_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103866_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103866_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103866_p7.sdf