CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05513_p7 (5479)

Formula C₂₂H₄₆N₂

MW 338.62

InChIKey SERHTTSLBVGRBY-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 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 6.86

logP 4.306

PSA 8.88

MR 115.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 273.5109

PM7_Total_Energy_ev -3682.09617

PM7_Electronic_Energy_ev -35313.29707

PM7_Dipole_Debye 31.66754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.579

PM7_LUMO_Energy_ev -6.592

PM7_COSMO_Area_square_ang 424.24

PM7_COSMO_Volue_cubic_ang 511.13

PM7_Electron_Affinity_ev 6.592

PM7_Ionization_Energy_ev 14.579

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -10.5855

PM7_Electronigativity_ev 10.5855

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 14.02939905471391

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

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

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

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

AuxInfo 1/1/N:10,11,12,13,16,17,20,21,18,14,15,3,4,1,2,5,22,19,6,7,9,8,24,23/E:(1,2)(3,4)(5,6)(7,8)(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;s12;s13;s18;s6s7s19;s20s21s22;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;2.576,5.5645,0;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;3.9253,2.221,0;3.5552,5.3615,0;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;2.6775,6.0541,0;2.4745,5.0749,0;2.0864,5.666,0;4.4508,7.2183,0;5.43,7.0153,0;5.0419,7.6064,0;-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;4.4149,2.1194,0;3.4357,2.3225,0;3.6567,5.8511,0;3.4537,4.8719,0;5.227,6.0361,0;4.2478,6.2392,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;

Duplicates DB05513_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p7.sdf

Formula	C₂₂H₄₆N₂
MW	338.62
InChIKey	SERHTTSLBVGRBY-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	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	6.86
logP	4.306
PSA	8.88
MR	115.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	273.5109
PM7_Total_Energy_ev	-3682.09617
PM7_Electronic_Energy_ev	-35313.29707
PM7_Dipole_Debye	31.66754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.579
PM7_LUMO_Energy_ev	-6.592
PM7_COSMO_Area_square_ang	424.24
PM7_COSMO_Volue_cubic_ang	511.13
PM7_Electron_Affinity_ev	6.592
PM7_Ionization_Energy_ev	14.579
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-10.5855
PM7_Electronigativity_ev	10.5855
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	14.02939905471391
OPENEYE_Name	3-[(2~{R})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propyl-diethyl-ammonium
SMILES	C1CC(CCC12CC[NH+](C2)CCC[NH+](CC)CC)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCC[NH+](CC)CC
InChI	1/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/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)18-9-17-23(7-3)8-4/h5-20H2,1-4H3/p+2
AuxInfo	1/1/N:10,11,12,13,16,17,20,21,18,14,15,3,4,1,2,5,22,19,6,7,9,8,24,23/E:(1,2)(3,4)(5,6)(7,8)(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;s12;s13;s18;s6s7s19;s20s21s22;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;2.576,5.5645,0;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;3.9253,2.221,0;3.5552,5.3615,0;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;2.6775,6.0541,0;2.4745,5.0749,0;2.0864,5.666,0;4.4508,7.2183,0;5.43,7.0153,0;5.0419,7.6064,0;-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;4.4149,2.1194,0;3.4357,2.3225,0;3.6567,5.8511,0;3.4537,4.8719,0;5.227,6.0361,0;4.2478,6.2392,0;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;
Duplicates	DB05513_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/DB05513_p7.sdf