CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105039 (5246)

Formula C₂₄H₂₈N₂O₅

MW 424.5

InChIKey VQBVPWPURHBRJT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.2467

PSA 68.31

MR 124.349

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.4759

PM7_Total_Energy_ev -5174.69882

PM7_Electronic_Energy_ev -45903.42984

PM7_Dipole_Debye 7.39152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 424.08

PM7_COSMO_Volue_cubic_ang 508.72

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.5182291741257905

OPENEYE_Name 1-[1-(4-isopropoxy-2-methoxy-benzoyl)-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one

SMILES c1ccc2c(c1)COC(=O)N2C3CCN(CC3)C(=O)c4ccc(cc4OC)OC(C)C

Canonical_SMILES COc1cc(ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC(C)C

InChI 1/C24H28N2O5/c1-16(2)31-19-8-9-20(22(14-19)29-3)23(27)25-12-10-18(11-13-25)26-21-7-5-4-6-17(21)15-30-24(26)28/h4-9,14,16,18H,10-13,15H2,1-3H3

InChI_3D 1S/C24H28N2O5/c1-16(2)31-19-8-9-20(22(14-19)29-3)23(27)25-12-10-18(11-13-25)26-21-7-5-4-6-17(21)15-30-24(26)28/h4-9,14,16,18H,10-13,15H2,1-3H3

AuxInfo 1/0/N:21,22,23,1,2,4,5,6,3,16,17,18,19,7,15,24,9,20,11,8,10,12,14,13,26,25,28,27,30,29,31/E:(1,2)(10,11)(12,13)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;s8;s9;;;s16;s17;s16s17;;;;s21s22;s10s13s20;s14s18s19;d13;d14;s13s15;s12s23;s11s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;0,-1.0056,0;6.602,-4.3153,0;.8679,.5079,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;6.26,-5.2605,0;1.7358,0,0;1.7371,-1.0056,0;8.2335,-4.9056,0;6.9031,-6.0331,0;3.4748,-1.0033,0;4.5363,-5.5626,0;2.6012,.5067,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;2.6037,-3.2545,0;9.8955,-2.847,0;10.4974,-4.1267,0;7.2071,-7.7383,0;9.5566,-3.7878,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;6.5628,-6.9734,0;9.2177,-4.7286,0;-.4337,.2487,0;-.4326,-1.2562,0;6.2805,-3.9324,0;.8679,1.0079,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;2.2783,.8885,0;2.922,.8902,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;2.1114,-3.1667,0;9.4251,-2.6775,0;10.3659,-3.0164,0;10.0649,-2.3766,0;10.6669,-3.6563,0;10.328,-4.5971,0;10.9679,-4.2961,0;7.5895,-7.4161,0;6.8247,-8.0604,0;7.5292,-8.1207,0;9.0862,-3.6184,0;

Duplicates CHEMBL105039

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105039.sdf

Formula	C₂₄H₂₈N₂O₅
MW	424.5
InChIKey	VQBVPWPURHBRJT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.2467
PSA	68.31
MR	124.349
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.4759
PM7_Total_Energy_ev	-5174.69882
PM7_Electronic_Energy_ev	-45903.42984
PM7_Dipole_Debye	7.39152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	424.08
PM7_COSMO_Volue_cubic_ang	508.72
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.5182291741257905
OPENEYE_Name	1-[1-(4-isopropoxy-2-methoxy-benzoyl)-4-piperidyl]-4~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc2c(c1)COC(=O)N2C3CCN(CC3)C(=O)c4ccc(cc4OC)OC(C)C
Canonical_SMILES	COc1cc(ccc1C(=O)N1CCC(CC1)N1C(=O)OCc2c1cccc2)OC(C)C
InChI	1/C24H28N2O5/c1-16(2)31-19-8-9-20(22(14-19)29-3)23(27)25-12-10-18(11-13-25)26-21-7-5-4-6-17(21)15-30-24(26)28/h4-9,14,16,18H,10-13,15H2,1-3H3
InChI_3D	1S/C24H28N2O5/c1-16(2)31-19-8-9-20(22(14-19)29-3)23(27)25-12-10-18(11-13-25)26-21-7-5-4-6-17(21)15-30-24(26)28/h4-9,14,16,18H,10-13,15H2,1-3H3
AuxInfo	1/0/N:21,22,23,1,2,4,5,6,3,16,17,18,19,7,15,24,9,20,11,8,10,12,14,13,26,25,28,27,30,29,31/E:(1,2)(10,11)(12,13)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;s8;s9;;;s16;s17;s16s17;;;;s21s22;s10s13s20;s14s18s19;d13;d14;s13s15;s12s23;s11s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;0,-1.0056,0;6.602,-4.3153,0;.8679,.5079,0;.8679,-1.5033,0;7.587,-4.1426,0;7.8915,-5.8508,0;6.26,-5.2605,0;1.7358,0,0;1.7371,-1.0056,0;8.2335,-4.9056,0;6.9031,-6.0331,0;3.4748,-1.0033,0;4.5363,-5.5626,0;2.6012,.5067,0;2.2579,-4.1929,0;3.5882,-3.079,0;2.9033,-4.9636,0;4.2335,-3.8497,0;2.6037,-3.2545,0;9.8955,-2.847,0;10.4974,-4.1267,0;7.2071,-7.7383,0;9.5566,-3.7878,0;2.6038,-1.5045,0;3.8943,-4.7959,0;4.3408,-1.5034,0;4.1933,-6.502,0;3.4735,.0023,0;6.5628,-6.9734,0;9.2177,-4.7286,0;-.4337,.2487,0;-.4326,-1.2562,0;6.2805,-3.9324,0;.8679,1.0079,0;.8677,-2.0033,0;7.7572,-3.6725,0;8.2148,-6.2323,0;2.2783,.8885,0;2.922,.8902,0;1.8257,-3.9416,0;1.9358,-4.5752,0;4.0212,-2.8291,0;3.4168,-2.6093,0;2.4695,-5.2123,0;3.0719,-5.4343,0;4.6672,-4.0985,0;4.5545,-3.4664,0;2.1114,-3.1667,0;9.4251,-2.6775,0;10.3659,-3.0164,0;10.0649,-2.3766,0;10.6669,-3.6563,0;10.328,-4.5971,0;10.9679,-4.2961,0;7.5895,-7.4161,0;6.8247,-8.0604,0;7.5292,-8.1207,0;9.0862,-3.6184,0;
Duplicates	CHEMBL105039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105039.sdf