CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196312 (2539078)

Formula C₂₂H₂₆N₂O₂

MW 350.46

InChIKey YADFTSTXKAEHQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.3838

PSA 24.94

MR 111.083

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.59792

PM7_Total_Energy_ev -4014.79255

PM7_Electronic_Energy_ev -34908.37396

PM7_Dipole_Debye 4.18179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.396

PM7_LUMO_Energy_ev 0.376

PM7_COSMO_Area_square_ang 359.14

PM7_COSMO_Volue_cubic_ang 429.71

PM7_Electron_Affinity_ev -0.376

PM7_Ionization_Energy_ev 7.396

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -3.51

PM7_Electronigativity_ev 3.51

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 1.5851904271744726

OPENEYE_Name (6~{S},7~{R},11~{R})-14-methoxy-10-(4-methoxyphenyl)-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene

SMILES c1cc(ccc1N2CCC3C2c4cc(ccc4N5C3CCC5)OC)OC

Canonical_SMILES COc1ccc(cc1)N1CC[C@H]2[C@@H]1c1cc(OC)ccc1N1[C@H]2CCC1

InChI 1/C22H26N2O2/c1-25-16-7-5-15(6-8-16)23-13-11-18-20-4-3-12-24(20)21-10-9-17(26-2)14-19(21)22(18)23/h5-10,14,18,20,22H,3-4,11-13H2,1-2H3

InChI_3D 1S/C22H26N2O2/c1-25-16-7-5-15(6-8-16)23-13-11-18-20-4-3-12-24(20)21-10-9-17(26-2)14-19(21)22(18)23/h5-10,14,18,20,22H,3-4,11-13H2,1-2H3/t18-,20+,22-/m1/s1

AuxInfo 1/0/N:21,22,13,14,1,2,4,5,6,3,15,16,17,7,9,11,12,19,8,20,10,18,23,24,25,26/E:(5,6)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s13;;s13;s15;s8;s15s18;s14s19;;;s9s17s18;s10s16s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4344,-2.6651,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7435,-1.7141,0;-2.0962,-1.1788,0;-1.7872,-2.1299,0;;-2.4563,-2.873,0;0,2.0104,0;-3.0743,-.9709,0;-1.9781,-5.4332,0;-1.0646,-5.0265,0;.5,-3.2888,0;-2.6473,-4.6901,0;.809,-2.3378,0;-.809,-2.3378,0;-.5,-3.2888,0;-1.1691,-4.032,0;-.866,3.5104,0;-4.3615,.1881,0;0,-1.75,0;-2.1473,-3.8241,0;0,3.0104,0;-3.3833,-.0198,0;-1.3001,.2469,0;1.3001,.2469,0;-3.769,-3.0367,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2325,-1.6101,0;-1.7616,-.8072,0;-1.7281,-5.8663,0;-2.3827,-5.7271,0;-.5755,-4.9226,0;-.9101,-5.502,0;.9891,-3.3928,0;.4477,-3.7861,0;-2.9818,-5.0617,0;-3.0518,-4.3962,0;1.059,-1.9048,0;1.2658,-2.5412,0;-.913,-1.8487,0;-.9891,-3.1849,0;-.6936,-4.1865,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.4654,-.301,0;-4.2575,.6771,0;-4.8506,.292,0;

Duplicates CHEMBL5196312;CHEMBL5207961

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196312.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196312.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196312.sdf

Formula	C₂₂H₂₆N₂O₂
MW	350.46
InChIKey	YADFTSTXKAEHQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.3838
PSA	24.94
MR	111.083
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.59792
PM7_Total_Energy_ev	-4014.79255
PM7_Electronic_Energy_ev	-34908.37396
PM7_Dipole_Debye	4.18179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.396
PM7_LUMO_Energy_ev	0.376
PM7_COSMO_Area_square_ang	359.14
PM7_COSMO_Volue_cubic_ang	429.71
PM7_Electron_Affinity_ev	-0.376
PM7_Ionization_Energy_ev	7.396
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-3.51
PM7_Electronigativity_ev	3.51
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	1.5851904271744726
OPENEYE_Name	(6~{S},7~{R},11~{R})-14-methoxy-10-(4-methoxyphenyl)-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(ccc1N2CCC3C2c4cc(ccc4N5C3CCC5)OC)OC
Canonical_SMILES	COc1ccc(cc1)N1CC[C@H]2[C@@H]1c1cc(OC)ccc1N1[C@H]2CCC1
InChI	1/C22H26N2O2/c1-25-16-7-5-15(6-8-16)23-13-11-18-20-4-3-12-24(20)21-10-9-17(26-2)14-19(21)22(18)23/h5-10,14,18,20,22H,3-4,11-13H2,1-2H3
InChI_3D	1S/C22H26N2O2/c1-25-16-7-5-15(6-8-16)23-13-11-18-20-4-3-12-24(20)21-10-9-17(26-2)14-19(21)22(18)23/h5-10,14,18,20,22H,3-4,11-13H2,1-2H3/t18-,20+,22-/m1/s1
AuxInfo	1/0/N:21,22,13,14,1,2,4,5,6,3,15,16,17,7,9,11,12,19,8,20,10,18,23,24,25,26/E:(5,6)(7,8)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s13;;s13;s15;s8;s15s18;s14s19;;;s9s17s18;s10s16s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4344,-2.6651,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7435,-1.7141,0;-2.0962,-1.1788,0;-1.7872,-2.1299,0;;-2.4563,-2.873,0;0,2.0104,0;-3.0743,-.9709,0;-1.9781,-5.4332,0;-1.0646,-5.0265,0;.5,-3.2888,0;-2.6473,-4.6901,0;.809,-2.3378,0;-.809,-2.3378,0;-.5,-3.2888,0;-1.1691,-4.032,0;-.866,3.5104,0;-4.3615,.1881,0;0,-1.75,0;-2.1473,-3.8241,0;0,3.0104,0;-3.3833,-.0198,0;-1.3001,.2469,0;1.3001,.2469,0;-3.769,-3.0367,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2325,-1.6101,0;-1.7616,-.8072,0;-1.7281,-5.8663,0;-2.3827,-5.7271,0;-.5755,-4.9226,0;-.9101,-5.502,0;.9891,-3.3928,0;.4477,-3.7861,0;-2.9818,-5.0617,0;-3.0518,-4.3962,0;1.059,-1.9048,0;1.2658,-2.5412,0;-.913,-1.8487,0;-.9891,-3.1849,0;-.6936,-4.1865,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.4654,-.301,0;-4.2575,.6771,0;-4.8506,.292,0;
Duplicates	CHEMBL5196312;CHEMBL5207961
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196312.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196312.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196312.sdf