CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112358_p0 (13538)

Formula C₂₆H₄₆N₂

MW 386.66

InChIKey SUZIFGLEDOTNTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 4

Unbranched_Chain 1

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 6.92

logP 5.8369

PSA 6.48

MR 129.888

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.79402

PM7_Total_Energy_ev -4188.0154

PM7_Electronic_Energy_ev -45073.46661

PM7_Dipole_Debye 2.16373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.689

PM7_LUMO_Energy_ev 3.079

PM7_COSMO_Area_square_ang 413.26

PM7_COSMO_Volue_cubic_ang 542.04

PM7_Electron_Affinity_ev -3.079

PM7_Ionization_Energy_ev 7.689

PM7_Energy_Gap_ev 10.768

PM7_Global_Hardness_ev 5.384

PM7_Global_Softness_ev 0.18573551263001487

PM7_Chemical_Potential_ev -2.305

PM7_Electronigativity_ev 2.305

PM7_Back_Donation_Energy_ev -1.346

PM7_Electrophilicity_ev 0.49340871099554234

OPENEYE_Name 3,7-bis(cyclohexylmethyl)spiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclohexane]

SMILES C1CCC(CC1)CN2CC3CN(CC(C2)C34CCCCC4)CC5CCCCC5

Canonical_SMILES C1CCC2(CC1)[C@@H]1CN(C[C@H]2CN(C1)CC1CCCCC1)CC1CCCCC1

InChI 1/C26H46N2/c1-4-10-22(11-5-1)16-27-18-24-20-28(17-23-12-6-2-7-13-23)21-25(19-27)26(24)14-8-3-9-15-26/h22-25H,1-21H2

InChI_3D 1S/C26H46N2/c1-4-10-22(11-5-1)16-27-18-24-20-28(17-23-12-6-2-7-13-23)21-25(19-27)26(24)14-8-3-9-15-26/h22-25H,1-21H2/t24-,25+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,18,19,22,23,20,21,24,27,28/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)(27,28)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;;;;;s16s18;s17s19;s10s11;s12s13;s14s15s20s21;s22;s23;s16s17s25;s18s19s26;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;/rC:2.1349,-9.2944,0;-2.1895,-7.778,0;;2.482,-8.3565,0;1.1501,-9.4685,0;-2.5284,-6.8372,0;-1.2063,-7.9607,0;.8717,-.5,0;-.868,-.5075,0;1.8377,-7.5849,0;.5059,-8.6969,0;-1.8775,-6.0712,0;-.5554,-7.1947,0;.8772,-1.4999,0;-.8644,-1.5152,0;.3646,-3.3832,0;1.3697,-3.3832,0;-1.3767,-3.3781,0;-.3716,-3.3781,0;-.5035,-2.8806,0;.5016,-2.8806,0;.8464,-7.7512,0;-.8876,-6.2461,0;.0092,-2.0075,0;.8542,-6.0012,0;-.8834,-5.2461,0;.862,-4.2512,0;-.8791,-4.2461,0;2.1341,-9.7944,0;2.627,-9.3829,0;-2.1931,-8.278,0;-2.6823,-7.8623,0;-.3231,.3815,0;.32,.3842,0;2.9139,-8.6085,0;2.8047,-7.9746,0;.7167,-9.7178,0;1.3209,-9.9384,0;-2.9625,-7.0853,0;-2.8477,-6.4525,0;-.7751,-8.2138,0;-1.3811,-8.4291,0;1.041,-.0295,0;1.3645,-.5846,0;-1.36,-.5964,0;-1.0413,-.0385,0;2.2719,-7.3368,0;1.6698,-7.114,0;.0725,-8.4475,0;.1843,-9.0797,0;-2.3094,-5.8194,0;-1.7054,-5.6018,0;-.1198,-6.9491,0;-.2371,-7.5804,0;1.3691,-1.4104,0;1.0508,-1.9688,0;-1.0316,-1.9864,0;-1.3573,-1.4313,0;.4524,-2.891,0;.8572,-3.2976,0;1.6209,-2.9509,0;1.8017,-3.635,0;-1.8107,-3.6264,0;-1.6246,-2.9439,0;-.8635,-3.2885,0;-.4556,-2.8852,0;-.8547,-2.5247,0;.8571,-2.5291,0;.3541,-7.6641,0;-.3945,-6.1633,0;.3542,-5.999,0;1.3542,-6.0034,0;-1.3834,-5.244,0;-.3834,-5.2482,0;

Duplicates CHEMBL112358_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p0.sdf

Formula	C₂₆H₄₆N₂
MW	386.66
InChIKey	SUZIFGLEDOTNTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	4
Unbranched_Chain	1
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	6.92
logP	5.8369
PSA	6.48
MR	129.888
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.79402
PM7_Total_Energy_ev	-4188.0154
PM7_Electronic_Energy_ev	-45073.46661
PM7_Dipole_Debye	2.16373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.689
PM7_LUMO_Energy_ev	3.079
PM7_COSMO_Area_square_ang	413.26
PM7_COSMO_Volue_cubic_ang	542.04
PM7_Electron_Affinity_ev	-3.079
PM7_Ionization_Energy_ev	7.689
PM7_Energy_Gap_ev	10.768
PM7_Global_Hardness_ev	5.384
PM7_Global_Softness_ev	0.18573551263001487
PM7_Chemical_Potential_ev	-2.305
PM7_Electronigativity_ev	2.305
PM7_Back_Donation_Energy_ev	-1.346
PM7_Electrophilicity_ev	0.49340871099554234
OPENEYE_Name	3,7-bis(cyclohexylmethyl)spiro[3,7-diazabicyclo[3.3.1]nonane-9,1'-cyclohexane]
SMILES	C1CCC(CC1)CN2CC3CN(CC(C2)C34CCCCC4)CC5CCCCC5
Canonical_SMILES	C1CCC2(CC1)[C@@H]1CN(C[C@H]2CN(C1)CC1CCCCC1)CC1CCCCC1
InChI	1/C26H46N2/c1-4-10-22(11-5-1)16-27-18-24-20-28(17-23-12-6-2-7-13-23)21-25(19-27)26(24)14-8-3-9-15-26/h22-25H,1-21H2
InChI_3D	1S/C26H46N2/c1-4-10-22(11-5-1)16-27-18-24-20-28(17-23-12-6-2-7-13-23)21-25(19-27)26(24)14-8-3-9-15-26/h22-25H,1-21H2/t24-,25+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,25,26,16,17,18,19,22,23,20,21,24,27,28/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19,20,21)(22,23)(24,25)(27,28)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s2;s3;s3;s4;s5;s6;s7;s8;s9;;;;;s16s18;s17s19;s10s11;s12s13;s14s15s20s21;s22;s23;s16s17s25;s18s19s26;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;/rC:2.1349,-9.2944,0;-2.1895,-7.778,0;;2.482,-8.3565,0;1.1501,-9.4685,0;-2.5284,-6.8372,0;-1.2063,-7.9607,0;.8717,-.5,0;-.868,-.5075,0;1.8377,-7.5849,0;.5059,-8.6969,0;-1.8775,-6.0712,0;-.5554,-7.1947,0;.8772,-1.4999,0;-.8644,-1.5152,0;.3646,-3.3832,0;1.3697,-3.3832,0;-1.3767,-3.3781,0;-.3716,-3.3781,0;-.5035,-2.8806,0;.5016,-2.8806,0;.8464,-7.7512,0;-.8876,-6.2461,0;.0092,-2.0075,0;.8542,-6.0012,0;-.8834,-5.2461,0;.862,-4.2512,0;-.8791,-4.2461,0;2.1341,-9.7944,0;2.627,-9.3829,0;-2.1931,-8.278,0;-2.6823,-7.8623,0;-.3231,.3815,0;.32,.3842,0;2.9139,-8.6085,0;2.8047,-7.9746,0;.7167,-9.7178,0;1.3209,-9.9384,0;-2.9625,-7.0853,0;-2.8477,-6.4525,0;-.7751,-8.2138,0;-1.3811,-8.4291,0;1.041,-.0295,0;1.3645,-.5846,0;-1.36,-.5964,0;-1.0413,-.0385,0;2.2719,-7.3368,0;1.6698,-7.114,0;.0725,-8.4475,0;.1843,-9.0797,0;-2.3094,-5.8194,0;-1.7054,-5.6018,0;-.1198,-6.9491,0;-.2371,-7.5804,0;1.3691,-1.4104,0;1.0508,-1.9688,0;-1.0316,-1.9864,0;-1.3573,-1.4313,0;.4524,-2.891,0;.8572,-3.2976,0;1.6209,-2.9509,0;1.8017,-3.635,0;-1.8107,-3.6264,0;-1.6246,-2.9439,0;-.8635,-3.2885,0;-.4556,-2.8852,0;-.8547,-2.5247,0;.8571,-2.5291,0;.3541,-7.6641,0;-.3945,-6.1633,0;.3542,-5.999,0;1.3542,-6.0034,0;-1.3834,-5.244,0;-.3834,-5.2482,0;
Duplicates	CHEMBL112358_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112358_p0.sdf