CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190577_s0 (2532811)

Formula C₂₅H₂₄N₂O₄

MW 416.48

InChIKey VZPNZLLTOMDMNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.36

logP 3.2267

PSA 75.71

MR 121.657

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.7248

PM7_Total_Energy_ev -4946.61864

PM7_Electronic_Energy_ev -40044.21488

PM7_Dipole_Debye 4.63879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.406

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 436.8

PM7_COSMO_Volue_cubic_ang 499.54

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 8.406

PM7_Energy_Gap_ev 6.877

PM7_Global_Hardness_ev 3.4385

PM7_Global_Softness_ev 0.2908244874218409

PM7_Chemical_Potential_ev -4.9675

PM7_Electronigativity_ev 4.9675

PM7_Back_Donation_Energy_ev -0.859625

PM7_Electrophilicity_ev 3.588200705249382

OPENEYE_Name (3~{S})-3-[2-(4-benzoylanilino)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)NCCC3C(=O)N(C4(C=CC(=O)C=C4)OC3)C

Canonical_SMILES CN1C(=O)[C@@H](CCNc2ccc(cc2)C(=O)c2ccccc2)CO[C@@]21C=CC(=O)C=C2

InChI 1/C25H24N2O4/c1-27-24(30)20(17-31-25(27)14-11-22(28)12-15-25)13-16-26-21-9-7-19(8-10-21)23(29)18-5-3-2-4-6-18/h2-12,14-15,20,26H,13,16-17H2,1H3

InChI_3D 1S/C25H24N2O4/c1-27-24(30)20(17-31-25(27)14-11-22(28)12-15-25)13-16-26-21-9-7-19(8-10-21)23(29)18-5-3-2-4-6-18/h2-12,14-15,20,26H,13,16-17H2,1H3/t20-/m0/s1

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,8,9,13,14,24,15,16,25,20,10,11,21,12,17,19,18,22,27,26,28,30,29,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;d13;d14;s13s14;;s10s11;;s18s20;s15s16;;s21;s24;s18s22s23;s12s25;d17;d18;d19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s20;s20;s21;s23;s23;s23;s24;s24;s25;s25;s27;/rC:2.635,-7.6452,0;2.8107,-6.6607,0;3.396,-8.294,0;3.757,-6.3216,0;4.3422,-7.9549,0;5.5889,-4.7484,0;7.296,-5.0582,0;5.7684,-3.7594,0;7.4755,-4.0692,0;4.5276,-6.967,0;6.3536,-5.3928,0;6.7126,-3.4147,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;6.175,-6.3767,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.6433,-2.3828,0;5.3655,-1.1376,0;6.1283,-1.7842,0;2.5231,-.87,0;6.8912,-2.4308,0;-1,-.0014,0;4.0192,-1.7415,0;6.9378,-7.0234,0;2.5231,.8716,0;2.1643,-7.8138,0;2.4288,-6.3379,0;3.306,-8.7858,0;3.8448,-5.8294,0;4.7227,-8.2794,0;5.1184,-4.9177,0;7.6769,-5.3821,0;5.386,-3.4372,0;7.9467,-3.9019,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;1.2111,-2.1314,0;1.3919,-2.815,0;2.0755,-2.6341,0;5.6888,-.7562,0;5.0422,-1.519,0;6.4517,-1.4028,0;5.805,-2.1656,0;7.3619,-2.2621,0;

Duplicates CHEMBL5190577_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190577_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190577_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190577_s0.sdf

Formula	C₂₅H₂₄N₂O₄
MW	416.48
InChIKey	VZPNZLLTOMDMNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.36
logP	3.2267
PSA	75.71
MR	121.657
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.7248
PM7_Total_Energy_ev	-4946.61864
PM7_Electronic_Energy_ev	-40044.21488
PM7_Dipole_Debye	4.63879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.406
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	436.8
PM7_COSMO_Volue_cubic_ang	499.54
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	8.406
PM7_Energy_Gap_ev	6.877
PM7_Global_Hardness_ev	3.4385
PM7_Global_Softness_ev	0.2908244874218409
PM7_Chemical_Potential_ev	-4.9675
PM7_Electronigativity_ev	4.9675
PM7_Back_Donation_Energy_ev	-0.859625
PM7_Electrophilicity_ev	3.588200705249382
OPENEYE_Name	(3~{S})-3-[2-(4-benzoylanilino)ethyl]-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)NCCC3C(=O)N(C4(C=CC(=O)C=C4)OC3)C
Canonical_SMILES	CN1C(=O)[C@@H](CCNc2ccc(cc2)C(=O)c2ccccc2)CO[C@@]21C=CC(=O)C=C2
InChI	1/C25H24N2O4/c1-27-24(30)20(17-31-25(27)14-11-22(28)12-15-25)13-16-26-21-9-7-19(8-10-21)23(29)18-5-3-2-4-6-18/h2-12,14-15,20,26H,13,16-17H2,1H3
InChI_3D	1S/C25H24N2O4/c1-27-24(30)20(17-31-25(27)14-11-22(28)12-15-25)13-16-26-21-9-7-19(8-10-21)23(29)18-5-3-2-4-6-18/h2-12,14-15,20,26H,13,16-17H2,1H3/t20-/m0/s1
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,8,9,13,14,24,15,16,25,20,10,11,21,12,17,19,18,22,27,26,28,30,29,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;d13;d14;s13s14;;s10s11;;s18s20;s15s16;;s21;s24;s18s22s23;s12s25;d17;d18;d19;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s16;s20;s20;s21;s23;s23;s23;s24;s24;s25;s25;s27;/rC:2.635,-7.6452,0;2.8107,-6.6607,0;3.396,-8.294,0;3.757,-6.3216,0;4.3422,-7.9549,0;5.5889,-4.7484,0;7.296,-5.0582,0;5.7684,-3.7594,0;7.4755,-4.0692,0;4.5276,-6.967,0;6.3536,-5.3928,0;6.7126,-3.4147,0;.5079,-.87,0;.5079,.8756,0;1.5181,-.87,0;1.5181,.8756,0;;3.5231,-.8732,0;6.175,-6.3767,0;3.5307,.8664,0;4.0306,-.006,0;2.0231,.0024,0;1.6433,-2.3828,0;5.3655,-1.1376,0;6.1283,-1.7842,0;2.5231,-.87,0;6.8912,-2.4308,0;-1,-.0014,0;4.0192,-1.7415,0;6.9378,-7.0234,0;2.5231,.8716,0;2.1643,-7.8138,0;2.4288,-6.3379,0;3.306,-8.7858,0;3.8448,-5.8294,0;4.7227,-8.2794,0;5.1184,-4.9177,0;7.6769,-5.3821,0;5.386,-3.4372,0;7.9467,-3.9019,0;.2589,-1.3036,0;.2583,1.3089,0;1.7679,-1.3032,0;1.7679,1.3087,0;3.4461,1.3592,0;4.0012,1.0356,0;4.4149,.3138,0;1.2111,-2.1314,0;1.3919,-2.815,0;2.0755,-2.6341,0;5.6888,-.7562,0;5.0422,-1.519,0;6.4517,-1.4028,0;5.805,-2.1656,0;7.3619,-2.2621,0;
Duplicates	CHEMBL5190577_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190577_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190577_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190577_s0.sdf