CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189041_p0 (2531072)

Formula C₂₃H₂₈N₂O₂

MW 364.49

InChIKey MDWFEGCONILADP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.2523

PSA 24.94

MR 115.332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.43925

PM7_Total_Energy_ev -4164.6909

PM7_Electronic_Energy_ev -36533.47549

PM7_Dipole_Debye 3.0445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.309

PM7_LUMO_Energy_ev 0.359

PM7_COSMO_Area_square_ang 388.44

PM7_COSMO_Volue_cubic_ang 456.47

PM7_Electron_Affinity_ev -0.359

PM7_Ionization_Energy_ev 7.309

PM7_Energy_Gap_ev 7.668

PM7_Global_Hardness_ev 3.834

PM7_Global_Softness_ev 0.2608242044861763

PM7_Chemical_Potential_ev -3.475

PM7_Electronigativity_ev 3.475

PM7_Back_Donation_Energy_ev -0.9585

PM7_Electrophilicity_ev 1.5748076421491914

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

SMILES c1cc(ccc1CN2CCC3C2c4cc(ccc4N5C3CCC5)OC)OC

Canonical_SMILES COc1ccc(cc1)CN1CC[C@H]2[C@@H]1c1cc(OC)ccc1N1[C@@H]2CCC1

InChI 1/C23H28N2O2/c1-26-17-7-5-16(6-8-17)15-24-13-11-19-21-4-3-12-25(21)22-10-9-18(27-2)14-20(22)23(19)24/h5-10,14,19,21,23H,3-4,11-13,15H2,1-2H3

InChI_3D 1S/C23H28N2O2/c1-26-17-7-5-16(6-8-17)15-24-13-11-19-21-4-3-12-25(21)22-10-9-18(27-2)14-20(22)23(19)24/h5-10,14,19,21,23H,3-4,11-13,15H2,1-2H3/t19-,21-,23-/m1/s1

AuxInfo 1/0/N:21,22,13,14,1,2,4,5,6,3,15,16,17,7,23,9,11,12,19,8,20,10,18,25,24,26,27/E:(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s13;;s13;s15;s8;s15s18;s14s19;;;s9;s10s16s20;s17s18s23;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;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4344,-2.9151,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7435,-1.9641,0;-2.0962,-1.4288,0;-1.7872,-2.3799,0;;-2.4563,-3.123,0;0,2.0104,0;-3.0743,-1.2209,0;-1.9781,-5.6832,0;-1.0646,-5.2765,0;.5,-3.5388,0;-2.6473,-4.9401,0;.809,-2.5878,0;-.809,-2.5878,0;-.5,-3.5388,0;-1.1691,-4.282,0;-.866,3.5104,0;-4.3615,-.0619,0;0,-1,0;-2.1473,-4.0741,0;0,-2,0;0,3.0104,0;-3.3833,-.2698,0;-1.3001,.2469,0;1.3001,.2469,0;-3.769,-3.2867,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2325,-1.8601,0;-1.7616,-1.0572,0;-1.7281,-6.1163,0;-2.3827,-5.9771,0;-.5755,-5.1726,0;-.9101,-5.752,0;.9891,-3.6428,0;.4477,-4.0361,0;-2.9818,-5.3117,0;-3.0518,-4.6462,0;1.059,-2.1548,0;1.2658,-2.7912,0;-.913,-2.0987,0;-.9891,-3.4349,0;-.6936,-4.4365,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.4654,-.551,0;-4.2575,.4271,0;-4.8506,.042,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL5189041_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p0.sdf

Formula	C₂₃H₂₈N₂O₂
MW	364.49
InChIKey	MDWFEGCONILADP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.2523
PSA	24.94
MR	115.332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.43925
PM7_Total_Energy_ev	-4164.6909
PM7_Electronic_Energy_ev	-36533.47549
PM7_Dipole_Debye	3.0445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.309
PM7_LUMO_Energy_ev	0.359
PM7_COSMO_Area_square_ang	388.44
PM7_COSMO_Volue_cubic_ang	456.47
PM7_Electron_Affinity_ev	-0.359
PM7_Ionization_Energy_ev	7.309
PM7_Energy_Gap_ev	7.668
PM7_Global_Hardness_ev	3.834
PM7_Global_Softness_ev	0.2608242044861763
PM7_Chemical_Potential_ev	-3.475
PM7_Electronigativity_ev	3.475
PM7_Back_Donation_Energy_ev	-0.9585
PM7_Electrophilicity_ev	1.5748076421491914
OPENEYE_Name	(6~{R},7~{R},10~{R},11~{R})-14-methoxy-10-[(4-methoxyphenyl)methyl]-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(ccc1CN2CCC3C2c4cc(ccc4N5C3CCC5)OC)OC
Canonical_SMILES	COc1ccc(cc1)CN1CC[C@H]2[C@@H]1c1cc(OC)ccc1N1[C@@H]2CCC1
InChI	1/C23H28N2O2/c1-26-17-7-5-16(6-8-17)15-24-13-11-19-21-4-3-12-25(21)22-10-9-18(27-2)14-20(22)23(19)24/h5-10,14,19,21,23H,3-4,11-13,15H2,1-2H3
InChI_3D	1S/C23H28N2O2/c1-26-17-7-5-16(6-8-17)15-24-13-11-19-21-4-3-12-25(21)22-10-9-18(27-2)14-20(22)23(19)24/h5-10,14,19,21,23H,3-4,11-13,15H2,1-2H3/t19-,21-,23-/m1/s1
AuxInfo	1/0/N:21,22,13,14,1,2,4,5,6,3,15,16,17,7,23,9,11,12,19,8,20,10,18,25,24,26,27/E:(5,6)(7,8)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s13;;s13;s15;s8;s15s18;s14s19;;;s9;s10s16s20;s17s18s23;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;s23;s23;/rC:-.8675,.4975,0;.8675,.4975,0;-3.4344,-2.9151,0;-.8675,1.5027,0;.8675,1.5027,0;-3.7435,-1.9641,0;-2.0962,-1.4288,0;-1.7872,-2.3799,0;;-2.4563,-3.123,0;0,2.0104,0;-3.0743,-1.2209,0;-1.9781,-5.6832,0;-1.0646,-5.2765,0;.5,-3.5388,0;-2.6473,-4.9401,0;.809,-2.5878,0;-.809,-2.5878,0;-.5,-3.5388,0;-1.1691,-4.282,0;-.866,3.5104,0;-4.3615,-.0619,0;0,-1,0;-2.1473,-4.0741,0;0,-2,0;0,3.0104,0;-3.3833,-.2698,0;-1.3001,.2469,0;1.3001,.2469,0;-3.769,-3.2867,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.2325,-1.8601,0;-1.7616,-1.0572,0;-1.7281,-6.1163,0;-2.3827,-5.9771,0;-.5755,-5.1726,0;-.9101,-5.752,0;.9891,-3.6428,0;.4477,-4.0361,0;-2.9818,-5.3117,0;-3.0518,-4.6462,0;1.059,-2.1548,0;1.2658,-2.7912,0;-.913,-2.0987,0;-.9891,-3.4349,0;-.6936,-4.4365,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-4.4654,-.551,0;-4.2575,.4271,0;-4.8506,.042,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL5189041_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p0.sdf