CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101068_p0 (1137)

Formula C₂₂H₄₂N₂

MW 334.59

InChIKey UUWXJRQJKMKXEE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.49

logP 5.2008

PSA 6.48

MR 114.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.68877

PM7_Total_Energy_ev -3642.70612

PM7_Electronic_Energy_ev -34120.08734

PM7_Dipole_Debye 1.84623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev 3.009

PM7_COSMO_Area_square_ang 408.45

PM7_COSMO_Volue_cubic_ang 485.69

PM7_Electron_Affinity_ev -3.009

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 11.494

PM7_Global_Hardness_ev 5.747

PM7_Global_Softness_ev 0.17400382808421785

PM7_Chemical_Potential_ev -2.738

PM7_Electronigativity_ev 2.738

PM7_Back_Donation_Energy_ev -1.43675

PM7_Electrophilicity_ev 0.6522223768922917

OPENEYE_Name (2~{R})-8,8-dipropyl-2-(3-pyrrolidin-1-ylpropyl)-2-azaspiro[4.5]decane

SMILES C1CCN(C1)CCCN2CCC3(C2)CCC(CC3)(CCC)CCC

Canonical_SMILES CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN1CCCC1

InChI 1/C22H42N2/c1-3-8-21(9-4-2)10-12-22(13-11-21)14-19-24(20-22)18-7-17-23-15-5-6-16-23/h3-20H2,1-2H3

InChI_3D 1S/C22H42N2/c1-3-8-21(9-4-2)10-12-22(13-11-21)14-19-24(20-22)18-7-17-23-15-5-6-16-23/h3-20H2,1-2H3

AuxInfo 1/0/N:14,15,18,19,1,2,20,16,17,5,6,3,4,7,8,9,21,22,10,11,13,12,23,24/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:66cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s1;s2;s7;;s3s4s7s11;s5s6;;;s13;s13;s14s16;s15s17;;s20;s20;s8s9s21;s10s11s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:7.7809,-4.1451,0;8.3668,-3.3329,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;6.8297,-3.8369,0;7.7772,-2.5232,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;5.1989,-1.6691,0;6.0108,-2.2528,0;4.3869,-1.0853,0;6.8228,-2.8366,0;3.575,-.5016,0;8.2146,-4.394,0;7.5783,-4.6023,0;8.7377,-2.9976,0;8.7392,-3.6664,0;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;2.1746,1.0622,0;2.8099,1.2722,0;6.7271,-4.3263,0;6.3322,-3.7871,0;7.5728,-2.0669,0;8.2098,-2.2725,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-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;-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;4.907,-2.0751,0;5.4907,-1.2631,0;6.3027,-1.8469,0;5.7189,-2.6588,0;4.0951,-1.4913,0;4.6788,-.6794,0;

Duplicates CHEMBL101068_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p0.sdf

Formula	C₂₂H₄₂N₂
MW	334.59
InChIKey	UUWXJRQJKMKXEE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.49
logP	5.2008
PSA	6.48
MR	114.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.68877
PM7_Total_Energy_ev	-3642.70612
PM7_Electronic_Energy_ev	-34120.08734
PM7_Dipole_Debye	1.84623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	3.009
PM7_COSMO_Area_square_ang	408.45
PM7_COSMO_Volue_cubic_ang	485.69
PM7_Electron_Affinity_ev	-3.009
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	11.494
PM7_Global_Hardness_ev	5.747
PM7_Global_Softness_ev	0.17400382808421785
PM7_Chemical_Potential_ev	-2.738
PM7_Electronigativity_ev	2.738
PM7_Back_Donation_Energy_ev	-1.43675
PM7_Electrophilicity_ev	0.6522223768922917
OPENEYE_Name	(2~{R})-8,8-dipropyl-2-(3-pyrrolidin-1-ylpropyl)-2-azaspiro[4.5]decane
SMILES	C1CCN(C1)CCCN2CCC3(C2)CCC(CC3)(CCC)CCC
Canonical_SMILES	CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN1CCCC1
InChI	1/C22H42N2/c1-3-8-21(9-4-2)10-12-22(13-11-21)14-19-24(20-22)18-7-17-23-15-5-6-16-23/h3-20H2,1-2H3
InChI_3D	1S/C22H42N2/c1-3-8-21(9-4-2)10-12-22(13-11-21)14-19-24(20-22)18-7-17-23-15-5-6-16-23/h3-20H2,1-2H3
AuxInfo	1/0/N:14,15,18,19,1,2,20,16,17,5,6,3,4,7,8,9,21,22,10,11,13,12,23,24/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(15,16)/rA:66cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s1;s2;s7;;s3s4s7s11;s5s6;;;s13;s13;s14s16;s15s17;;s20;s20;s8s9s21;s10s11s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;/rC:7.7809,-4.1451,0;8.3668,-3.3329,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;2.6088,.8144,0;6.8297,-3.8369,0;7.7772,-2.5232,0;3.57,.5074,0;2.617,-.8182,0;2.0197,-.0049,0;;-2.8666,-2.4177,0;-2.8733,2.4097,0;-1.3377,-1.1283,0;-1.3409,1.1245,0;-2.1021,-1.773,0;-2.1071,1.7671,0;5.1989,-1.6691,0;6.0108,-2.2528,0;4.3869,-1.0853,0;6.8228,-2.8366,0;3.575,-.5016,0;8.2146,-4.394,0;7.5783,-4.6023,0;8.7377,-2.9976,0;8.7392,-3.6664,0;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;2.1746,1.0622,0;2.8099,1.2722,0;6.7271,-4.3263,0;6.3322,-3.7871,0;7.5728,-2.0669,0;8.2098,-2.2725,0;3.6715,.997,0;4.0675,.4576,0;2.8227,-1.2739,0;2.1853,-1.0704,0;-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;-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;4.907,-2.0751,0;5.4907,-1.2631,0;6.3027,-1.8469,0;5.7189,-2.6588,0;4.0951,-1.4913,0;4.6788,-.6794,0;
Duplicates	CHEMBL101068_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101068_p0.sdf