CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198412_p0 (2541335)

Formula C₂₃H₂₀N₂O₅

MW 404.42

InChIKey SQDUTUOXVMUBFB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.1464

PSA 81.87

MR 112.155

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.02876

PM7_Total_Energy_ev -4941.10626

PM7_Electronic_Energy_ev -39145.98189

PM7_Dipole_Debye 2.92817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -1.927

PM7_COSMO_Area_square_ang 413.14

PM7_COSMO_Volue_cubic_ang 461.68

PM7_Electron_Affinity_ev 1.927

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 7.157

PM7_Global_Hardness_ev 3.5785

PM7_Global_Softness_ev 0.2794466955428252

PM7_Chemical_Potential_ev -5.5055

PM7_Electronigativity_ev 5.5055

PM7_Back_Donation_Energy_ev -0.894625

PM7_Electrophilicity_ev 4.235088759256672

OPENEYE_Name 2-[3-methoxy-5-[(1~{S},3~{R})-1-methylpyrrolidin-3-yl]oxy-phenyl]benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(cc(c4)OC)OC5CCN(C5)C)C2=O

Canonical_SMILES COc1cc(O[C@@H]2CCN(C2)C)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C23H20N2O5/c1-25-8-7-14(12-25)29-16-10-13(9-15(11-16)28-2)23-24-19-20(26)17-5-3-4-6-18(17)21(27)22(19)30-23/h3-6,9-11,14H,7-8,12H2,1-2H3

InChI_3D 1S/C23H20N2O5/c1-25-8-7-14(12-25)29-16-10-13(9-15(11-16)28-2)23-24-19-20(26)17-5-3-4-6-18(17)21(27)22(19)30-23/h3-6,9-11,14H,7-8,12H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:22,23,1,2,3,4,18,19,6,5,7,20,8,21,12,11,9,10,13,16,17,14,15,24,25,26,27,30,29,28/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;d13;s8;s9s13;s10s14;;s18;;s18s20;;;s13d15;s19s20s22;d16;d17;s14s15;s11s21;s12s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;6.5288,-.3775,0;6.5327,1.3576,0;8.0334,.4868,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,-.3826,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.7557,-1.0506,0;11.2517,-1.9188,0;9.6666,-2.2524,0;9.7757,-1.2568,0;10.7908,-3.6415,0;7.5416,3.0934,0;4.4389,-.3208,0;10.5833,-2.6632,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0257,-1.2504,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2779,-.81,0;6.2824,1.7904,0;8.5333,.4843,0;10.6026,-.5746,0;11.2133,-.8489,0;11.6569,-1.626,0;11.586,-2.2906,0;9.5106,-2.7275,0;9.1779,-2.1466,0;9.7248,-.7594,0;11.2799,-3.5378,0;10.3016,-3.7452,0;10.8945,-4.1306,0;7.1081,2.8443,0;7.9752,3.3424,0;7.2926,3.5269,0;

Duplicates CHEMBL5198412_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198412_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198412_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198412_p0.sdf

Formula	C₂₃H₂₀N₂O₅
MW	404.42
InChIKey	SQDUTUOXVMUBFB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.1464
PSA	81.87
MR	112.155
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.02876
PM7_Total_Energy_ev	-4941.10626
PM7_Electronic_Energy_ev	-39145.98189
PM7_Dipole_Debye	2.92817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-1.927
PM7_COSMO_Area_square_ang	413.14
PM7_COSMO_Volue_cubic_ang	461.68
PM7_Electron_Affinity_ev	1.927
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	7.157
PM7_Global_Hardness_ev	3.5785
PM7_Global_Softness_ev	0.2794466955428252
PM7_Chemical_Potential_ev	-5.5055
PM7_Electronigativity_ev	5.5055
PM7_Back_Donation_Energy_ev	-0.894625
PM7_Electrophilicity_ev	4.235088759256672
OPENEYE_Name	2-[3-methoxy-5-[(1~{S},3~{R})-1-methylpyrrolidin-3-yl]oxy-phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(cc(c4)OC)OC5CCN(C5)C)C2=O
Canonical_SMILES	COc1cc(O[C@@H]2CCN(C2)C)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C23H20N2O5/c1-25-8-7-14(12-25)29-16-10-13(9-15(11-16)28-2)23-24-19-20(26)17-5-3-4-6-18(17)21(27)22(19)30-23/h3-6,9-11,14H,7-8,12H2,1-2H3
InChI_3D	1S/C23H20N2O5/c1-25-8-7-14(12-25)29-16-10-13(9-15(11-16)28-2)23-24-19-20(26)17-5-3-4-6-18(17)21(27)22(19)30-23/h3-6,9-11,14H,7-8,12H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:22,23,1,2,3,4,18,19,6,5,7,20,8,21,12,11,9,10,13,16,17,14,15,24,25,26,27,30,29,28/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;d13;s8;s9s13;s10s14;;s18;;s18s20;;;s13d15;s19s20s22;d16;d17;s14s15;s11s21;s12s23;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;6.5288,-.3775,0;6.5327,1.3576,0;8.0334,.4868,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,-.3826,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;10.7557,-1.0506,0;11.2517,-1.9188,0;9.6666,-2.2524,0;9.7757,-1.2568,0;10.7908,-3.6415,0;7.5416,3.0934,0;4.4389,-.3208,0;10.5833,-2.6632,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0257,-1.2504,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2779,-.81,0;6.2824,1.7904,0;8.5333,.4843,0;10.6026,-.5746,0;11.2133,-.8489,0;11.6569,-1.626,0;11.586,-2.2906,0;9.5106,-2.7275,0;9.1779,-2.1466,0;9.7248,-.7594,0;11.2799,-3.5378,0;10.3016,-3.7452,0;10.8945,-4.1306,0;7.1081,2.8443,0;7.9752,3.3424,0;7.2926,3.5269,0;
Duplicates	CHEMBL5198412_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198412_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198412_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198412_p0.sdf