CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186142_p0 (2527969)

Formula C₂₂H₂₆N₂O₂

MW 350.46

InChIKey QHUJIUFHBMZDNG-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 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.9493

PSA 35.94

MR 110.863

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.03242

PM7_Total_Energy_ev -4015.19877

PM7_Electronic_Energy_ev -34483.3637

PM7_Dipole_Debye 3.34449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.346

PM7_LUMO_Energy_ev 0.207

PM7_COSMO_Area_square_ang 368.93

PM7_COSMO_Volue_cubic_ang 435.23

PM7_Electron_Affinity_ev -0.207

PM7_Ionization_Energy_ev 7.346

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -3.5695

PM7_Electronigativity_ev 3.5695

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 1.6869231100225077

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

SMILES c1cc(ccc1CN2CCC3C2c4cc(ccc4N5C3CCC5)OC)O

Canonical_SMILES COc1ccc2c(c1)[C@@H]1N(CC[C@@H]1[C@@H]1N2CCC1)Cc1ccc(cc1)O

InChI 1/C22H26N2O2/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-24(20)21)10-12-23(22)14-15-4-6-16(25)7-5-15/h4-9,13,18,20,22,25H,2-3,10-12,14H2,1H3

InChI_3D 1S/C22H26N2O2/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-24(20)21)10-12-23(22)14-15-4-6-16(25)7-5-15/h4-9,13,18,20,22,25H,2-3,10-12,14H2,1H3/t18-,20-,22-/m1/s1

AuxInfo 1/0/N:21,13,14,1,2,4,5,6,3,15,16,17,7,22,9,11,12,19,8,20,10,18,24,23,25,26/E:(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s13;;s13;s15;s8;s15s18;s14s19;;s9;s10s16s20;s17s18s22;s11;s12s21;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;s25;/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;-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;-4.4654,-.551,0;-4.2575,.4271,0;-4.8506,.042,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;

Duplicates CHEMBL5186142_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p0.sdf

Formula	C₂₂H₂₆N₂O₂
MW	350.46
InChIKey	QHUJIUFHBMZDNG-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	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.9493
PSA	35.94
MR	110.863
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.03242
PM7_Total_Energy_ev	-4015.19877
PM7_Electronic_Energy_ev	-34483.3637
PM7_Dipole_Debye	3.34449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.346
PM7_LUMO_Energy_ev	0.207
PM7_COSMO_Area_square_ang	368.93
PM7_COSMO_Volue_cubic_ang	435.23
PM7_Electron_Affinity_ev	-0.207
PM7_Ionization_Energy_ev	7.346
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-3.5695
PM7_Electronigativity_ev	3.5695
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	1.6869231100225077
OPENEYE_Name	4-[[(6~{R},7~{R},10~{R},11~{R})-14-methoxy-2,10-diazatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-trien-10-yl]methyl]phenol
SMILES	c1cc(ccc1CN2CCC3C2c4cc(ccc4N5C3CCC5)OC)O
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1N(CC[C@@H]1[C@@H]1N2CCC1)Cc1ccc(cc1)O
InChI	1/C22H26N2O2/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-24(20)21)10-12-23(22)14-15-4-6-16(25)7-5-15/h4-9,13,18,20,22,25H,2-3,10-12,14H2,1H3
InChI_3D	1S/C22H26N2O2/c1-26-17-8-9-21-19(13-17)22-18(20-3-2-11-24(20)21)10-12-23(22)14-15-4-6-16(25)7-5-15/h4-9,13,18,20,22,25H,2-3,10-12,14H2,1H3/t18-,20-,22-/m1/s1
AuxInfo	1/0/N:21,13,14,1,2,4,5,6,3,15,16,17,7,22,9,11,12,19,8,20,10,18,24,23,25,26/E:(4,5)(6,7)/rA:52cCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;s1d2;s3d8;s4d5;s6d7;;s13;;s13;s15;s8;s15s18;s14s19;;s9;s10s16s20;s17s18s22;s11;s12s21;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;s25;/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;-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;-4.4654,-.551,0;-4.2575,.4271,0;-4.8506,.042,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;
Duplicates	CHEMBL5186142_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p0.sdf