CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186142_p7 (2527970)

Formula C₂₂H₂₇N₂O₂

MW 351.47

InChIKey QHUJIUFHBMZDNG-KJQKIAHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.1635

PSA 37.14

MR 111.826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.10839

PM7_Total_Energy_ev -4023.07357

PM7_Electronic_Energy_ev -35061.40593

PM7_Dipole_Debye 3.58702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.604

PM7_LUMO_Energy_ev -3.525

PM7_COSMO_Area_square_ang 368.79

PM7_COSMO_Volue_cubic_ang 437.07

PM7_Electron_Affinity_ev 3.525

PM7_Ionization_Energy_ev 10.604

PM7_Energy_Gap_ev 7.079

PM7_Global_Hardness_ev 3.5395

PM7_Global_Softness_ev 0.28252578047746857

PM7_Chemical_Potential_ev -7.0645

PM7_Electronigativity_ev 7.0645

PM7_Back_Donation_Energy_ev -0.884875

PM7_Electrophilicity_ev 7.050029700522673

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

SMILES c1cc(ccc1C[NH+]2CCC3C2c4cc(ccc4N5C3CCC5)OC)O

Canonical_SMILES COc1ccc2c(c1)[C@@H]1[N@H+](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/p+1/fC22H27N2O2/h23H/q+1

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/p+1/t18-,20-,22-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.618,-4.1646,0;-.8675,1.5027,0;.8675,1.5027,0;1.5316,-3.7579,0;.8271,-2.1756,0;-.0865,-2.5823,0;;-.191,-3.5768,0;0,2.0104,0;1.6361,-2.7634,0;-2.4135,-4.9346,0;-2.7226,-3.9836,0;-2.4781,-1.6581,0;-1.4135,-4.9346,0;-1.9781,-.7921,0;-.8955,-1.9945,0;-1.809,-2.4013,0;-1.9135,-3.3958,0;3.3587,-2.9444,0;0,-1,0;-1.1045,-3.9836,0;-1,-1,0;0,3.0104,0;2.5497,-2.3566,0;-1.3001,.2469,0;1.3001,.2469,0;.5658,-4.6619,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9361,-4.0518,0;.8794,-1.6783,0;-2.9026,-5.0386,0;-2.3613,-5.4319,0;-2.9726,-3.5506,0;-3.1793,-4.1869,0;-2.8827,-1.3642,0;-2.8127,-2.0297,0;-1.4658,-5.4319,0;-.9245,-5.0386,0;-1.8236,-.3166,0;-2.4349,-.5887,0;-.9477,-2.4918,0;-1.7051,-1.9122,0;-2.3466,-3.1458,0;3.6526,-2.5399,0;3.0648,-3.3489,0;3.7632,-3.2383,0;.5,-1,0;0,-1.5,0;-.433,3.2604,0;-.9477,-.5027,0;

Duplicates CHEMBL5186142_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p7.sdf

Formula	C₂₂H₂₇N₂O₂
MW	351.47
InChIKey	QHUJIUFHBMZDNG-KJQKIAHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.1635
PSA	37.14
MR	111.826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.10839
PM7_Total_Energy_ev	-4023.07357
PM7_Electronic_Energy_ev	-35061.40593
PM7_Dipole_Debye	3.58702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.604
PM7_LUMO_Energy_ev	-3.525
PM7_COSMO_Area_square_ang	368.79
PM7_COSMO_Volue_cubic_ang	437.07
PM7_Electron_Affinity_ev	3.525
PM7_Ionization_Energy_ev	10.604
PM7_Energy_Gap_ev	7.079
PM7_Global_Hardness_ev	3.5395
PM7_Global_Softness_ev	0.28252578047746857
PM7_Chemical_Potential_ev	-7.0645
PM7_Electronigativity_ev	7.0645
PM7_Back_Donation_Energy_ev	-0.884875
PM7_Electrophilicity_ev	7.050029700522673
OPENEYE_Name	4-[[(6~{R},7~{R},10~{R},11~{R})-14-methoxy-2-aza-10-azoniatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-trien-10-yl]methyl]phenol
SMILES	c1cc(ccc1C[NH+]2CCC3C2c4cc(ccc4N5C3CCC5)OC)O
Canonical_SMILES	COc1ccc2c(c1)[C@@H]1[N@H+](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/p+1/fC22H27N2O2/h23H/q+1
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/p+1/t18-,20-,22-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:-.8675,.4975,0;.8675,.4975,0;.618,-4.1646,0;-.8675,1.5027,0;.8675,1.5027,0;1.5316,-3.7579,0;.8271,-2.1756,0;-.0865,-2.5823,0;;-.191,-3.5768,0;0,2.0104,0;1.6361,-2.7634,0;-2.4135,-4.9346,0;-2.7226,-3.9836,0;-2.4781,-1.6581,0;-1.4135,-4.9346,0;-1.9781,-.7921,0;-.8955,-1.9945,0;-1.809,-2.4013,0;-1.9135,-3.3958,0;3.3587,-2.9444,0;0,-1,0;-1.1045,-3.9836,0;-1,-1,0;0,3.0104,0;2.5497,-2.3566,0;-1.3001,.2469,0;1.3001,.2469,0;.5658,-4.6619,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9361,-4.0518,0;.8794,-1.6783,0;-2.9026,-5.0386,0;-2.3613,-5.4319,0;-2.9726,-3.5506,0;-3.1793,-4.1869,0;-2.8827,-1.3642,0;-2.8127,-2.0297,0;-1.4658,-5.4319,0;-.9245,-5.0386,0;-1.8236,-.3166,0;-2.4349,-.5887,0;-.9477,-2.4918,0;-1.7051,-1.9122,0;-2.3466,-3.1458,0;3.6526,-2.5399,0;3.0648,-3.3489,0;3.7632,-3.2383,0;.5,-1,0;0,-1.5,0;-.433,3.2604,0;-.9477,-.5027,0;
Duplicates	CHEMBL5186142_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186142_p7.sdf