CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189041_p7 (2531073)

Formula C₂₃H₂₉N₂O₂

MW 365.49

InChIKey MDWFEGCONILADP-KXEYGWEXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.4665

PSA 26.14

MR 116.295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.96069

PM7_Total_Energy_ev -4172.64127

PM7_Electronic_Energy_ev -37130.04254

PM7_Dipole_Debye 3.68191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.555

PM7_LUMO_Energy_ev -3.421

PM7_COSMO_Area_square_ang 388.14

PM7_COSMO_Volue_cubic_ang 457.76

PM7_Electron_Affinity_ev 3.421

PM7_Ionization_Energy_ev 10.555

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev -6.988

PM7_Electronigativity_ev 6.988

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 6.844987945051864

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

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

Canonical_SMILES COc1ccc(cc1)C[N@H+]1CC[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/p+1/fC23H29N2O2/h24H/q+1

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/p+1/t19-,21-,23-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-.866,3.5104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.6526,-2.5399,0;3.0648,-3.3489,0;3.7632,-3.2383,0;.5,-1,0;0,-1.5,0;-.9477,-.5027,0;

Duplicates CHEMBL5189041_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p7.sdf

Formula	C₂₃H₂₉N₂O₂
MW	365.49
InChIKey	MDWFEGCONILADP-KXEYGWEXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.4665
PSA	26.14
MR	116.295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.96069
PM7_Total_Energy_ev	-4172.64127
PM7_Electronic_Energy_ev	-37130.04254
PM7_Dipole_Debye	3.68191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.555
PM7_LUMO_Energy_ev	-3.421
PM7_COSMO_Area_square_ang	388.14
PM7_COSMO_Volue_cubic_ang	457.76
PM7_Electron_Affinity_ev	3.421
PM7_Ionization_Energy_ev	10.555
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	-6.988
PM7_Electronigativity_ev	6.988
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	6.844987945051864
OPENEYE_Name	(6~{R},7~{R},10~{R},11~{R})-14-methoxy-10-[(4-methoxyphenyl)methyl]-2-aza-10-azoniatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(12),13,15-triene
SMILES	c1cc(ccc1C[NH+]2CCC3C2c4cc(ccc4N5C3CCC5)OC)OC
Canonical_SMILES	COc1ccc(cc1)C[N@H+]1CC[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/p+1/fC23H29N2O2/h24H/q+1
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/p+1/t19-,21-,23-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;-.866,3.5104,0;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;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;3.6526,-2.5399,0;3.0648,-3.3489,0;3.7632,-3.2383,0;.5,-1,0;0,-1.5,0;-.9477,-.5027,0;
Duplicates	CHEMBL5189041_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189041_p7.sdf