CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101018_p7 (1076)

Formula C₂₀H₄₂N₂

MW 310.57

InChIKey AQQJKZQCFJQLOU-ZIUBOKCXNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 64

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 65

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 6.07

logP 3.5258

PSA 8.88

MR 105.433

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 292.81824

PM7_Total_Energy_ev -3381.8096

PM7_Electronic_Energy_ev -31142.71583

PM7_Dipole_Debye 36.83272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.615

PM7_LUMO_Energy_ev -7.035

PM7_COSMO_Area_square_ang 392.12

PM7_COSMO_Volue_cubic_ang 465.96

PM7_Electron_Affinity_ev 7.035

PM7_Ionization_Energy_ev 14.615

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -10.825

PM7_Electronigativity_ev 10.825

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 15.459185356200528

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

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

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

InChI 1/C20H40N2/c1-5-8-19(9-6-2)10-12-20(13-11-19)14-17-22(18-20)16-7-15-21(3)4/h5-18H2,1-4H3/p+2/fC20H42N2/h21-22H/q+2

InChI_3D 1S/C20H40N2/c1-5-8-19(9-6-2)10-12-20(13-11-19)14-17-22(18-20)16-7-15-21(3)4/h5-18H2,1-4H3/p+2

AuxInfo 1/1/N:10,11,12,13,16,17,18,14,15,3,4,1,2,5,20,19,6,7,9,8,22,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s18;s6s7s19;s12s13s20;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;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;3.5552,5.3615,0;4.7374,6.1376,0;-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;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;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;-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;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;

Duplicates CHEMBL101018_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101018_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101018_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101018_p7.sdf

Formula	C₂₀H₄₂N₂
MW	310.57
InChIKey	AQQJKZQCFJQLOU-ZIUBOKCXNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	64
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	65
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	6.07
logP	3.5258
PSA	8.88
MR	105.433
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	292.81824
PM7_Total_Energy_ev	-3381.8096
PM7_Electronic_Energy_ev	-31142.71583
PM7_Dipole_Debye	36.83272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.615
PM7_LUMO_Energy_ev	-7.035
PM7_COSMO_Area_square_ang	392.12
PM7_COSMO_Volue_cubic_ang	465.96
PM7_Electron_Affinity_ev	7.035
PM7_Ionization_Energy_ev	14.615
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-10.825
PM7_Electronigativity_ev	10.825
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	15.459185356200528
OPENEYE_Name	3-[(2~{R})-8,8-dipropyl-2-azoniaspiro[4.5]decan-2-yl]propyl-dimethyl-ammonium
SMILES	C1CC(CCC12CC[NH+](C2)CCC[NH+](C)C)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CC[N@@H+](C2)CCC[NH+](C)C
InChI	1/C20H40N2/c1-5-8-19(9-6-2)10-12-20(13-11-19)14-17-22(18-20)16-7-15-21(3)4/h5-18H2,1-4H3/p+2/fC20H42N2/h21-22H/q+2
InChI_3D	1S/C20H40N2/c1-5-8-19(9-6-2)10-12-20(13-11-19)14-17-22(18-20)16-7-15-21(3)4/h5-18H2,1-4H3/p+2
AuxInfo	1/1/N:10,11,12,13,16,17,18,14,15,3,4,1,2,5,20,19,6,7,9,8,22,21/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;;s1s2s5s7;s3s4;;;;;s9;s9;s10s14;s11s15;;s18;s18;s6s7s19;s12s13s20;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;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;3.5552,5.3615,0;4.7374,6.1376,0;-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;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;3.4537,4.8719,0;3.6567,5.8511,0;3.0656,5.463,0;4.2478,6.2392,0;5.227,6.0361,0;4.8389,6.6272,0;-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;3.8418,4.2808,0;4.8209,4.0778,0;4.0675,.4576,0;5.024,5.057,0;
Duplicates	CHEMBL101018_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101018_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101018_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101018_p7.sdf