CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191281 (2533581)

Formula C₂₃H₂₀N₂O₅

MW 404.42

InChIKey SVSBEDLEEGHNHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.2134

PSA 75.72

MR 110.294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.64009

PM7_Total_Energy_ev -4940.36062

PM7_Electronic_Energy_ev -37394.43564

PM7_Dipole_Debye 4.02979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 433.06

PM7_COSMO_Volue_cubic_ang 471.63

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.5805

PM7_Electronigativity_ev 4.5805

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.521449375075111

OPENEYE_Name 5-(2-benzyloxyethoxy)-3-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-one

SMILES c1ccc(cc1)COCCOc2nn(c(=O)o2)c3ccc(cc3)Oc4ccccc4

Canonical_SMILES O=c1oc(nn1c1ccc(cc1)Oc1ccccc1)OCCOCc1ccccc1

InChI 1/C23H20N2O5/c26-23-25(19-11-13-21(14-12-19)29-20-9-5-2-6-10-20)24-22(30-23)28-16-15-27-17-18-7-3-1-4-8-18/h1-14H,15-17H2

InChI_3D 1S/C23H20N2O5/c26-23-25(19-11-13-21(14-12-19)29-20-9-5-2-6-10-20)24-22(30-23)28-16-15-27-17-18-7-3-1-4-8-18/h1-14H,15-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,23,22,21,15,16,17,18,19,20,24,25,26,30,29,28,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;d11s12;s13d14;;;s15;;s22;d19;s16s20s24;d20;s19s20;s17s18;s19s22;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;/rC:-6.159,-4.3844,0;2.1277,-7.6326,0;-6.3702,-3.4069,0;-5.2087,-4.6958,0;1.5385,-6.8245,0;3.1227,-7.5321,0;-5.6234,-2.734,0;-4.4619,-4.0229,0;2.8892,-1.6553,0;1.4843,-2.6734,0;1.9485,-5.9067,0;3.5326,-6.6143,0;3.479,-2.4692,0;2.0742,-3.4874,0;-4.6655,-3.0386,0;1.8948,-1.7615,0;2.9476,-5.797,0;3.0745,-3.3894,0;;1.6198,0,0;-3.9227,-2.3691,0;-1.6941,-.3608,0;-2.4369,-1.0302,0;.3065,-.9518,0;1.308,-.9518,0;2.5713,.3077,0;.8073,.5908,0;3.6613,-4.1991,0;-.9512,.3086,0;-3.1798,-1.6997,0;-6.5304,-4.7191,0;1.9238,-8.0891,0;-6.846,-3.2533,0;-5.1052,-5.185,0;1.0413,-6.8769,0;3.4155,-7.9374,0;-5.729,-2.2453,0;-3.9868,-4.1786,0;3.0924,-1.1985,0;.9869,-2.7244,0;1.6539,-5.5027,0;4.0301,-6.5641,0;3.9762,-2.4161,0;1.8689,-3.9433,0;-4.2574,-1.9977,0;-3.5879,-2.7406,0;-2.0288,.0106,0;-1.3593,-.7322,0;-2.1022,-1.4017,0;-2.7716,-.6588,0;

Duplicates CHEMBL5191281

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191281.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191281.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191281.sdf

Formula	C₂₃H₂₀N₂O₅
MW	404.42
InChIKey	SVSBEDLEEGHNHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.2134
PSA	75.72
MR	110.294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.64009
PM7_Total_Energy_ev	-4940.36062
PM7_Electronic_Energy_ev	-37394.43564
PM7_Dipole_Debye	4.02979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	433.06
PM7_COSMO_Volue_cubic_ang	471.63
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.5805
PM7_Electronigativity_ev	4.5805
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.521449375075111
OPENEYE_Name	5-(2-benzyloxyethoxy)-3-(4-phenoxyphenyl)-1,3,4-oxadiazol-2-one
SMILES	c1ccc(cc1)COCCOc2nn(c(=O)o2)c3ccc(cc3)Oc4ccccc4
Canonical_SMILES	O=c1oc(nn1c1ccc(cc1)Oc1ccccc1)OCCOCc1ccccc1
InChI	1/C23H20N2O5/c26-23-25(19-11-13-21(14-12-19)29-20-9-5-2-6-10-20)24-22(30-23)28-16-15-27-17-18-7-3-1-4-8-18/h1-14H,15-17H2
InChI_3D	1S/C23H20N2O5/c26-23-25(19-11-13-21(14-12-19)29-20-9-5-2-6-10-20)24-22(30-23)28-16-15-27-17-18-7-3-1-4-8-18/h1-14H,15-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,11,12,9,10,13,14,23,22,21,15,16,17,18,19,20,24,25,26,30,29,28,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d6;d9;s10;d7s8;s9d10;d11s12;s13d14;;;s15;;s22;d19;s16s20s24;d20;s19s20;s17s18;s19s22;s21s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;/rC:-6.159,-4.3844,0;2.1277,-7.6326,0;-6.3702,-3.4069,0;-5.2087,-4.6958,0;1.5385,-6.8245,0;3.1227,-7.5321,0;-5.6234,-2.734,0;-4.4619,-4.0229,0;2.8892,-1.6553,0;1.4843,-2.6734,0;1.9485,-5.9067,0;3.5326,-6.6143,0;3.479,-2.4692,0;2.0742,-3.4874,0;-4.6655,-3.0386,0;1.8948,-1.7615,0;2.9476,-5.797,0;3.0745,-3.3894,0;;1.6198,0,0;-3.9227,-2.3691,0;-1.6941,-.3608,0;-2.4369,-1.0302,0;.3065,-.9518,0;1.308,-.9518,0;2.5713,.3077,0;.8073,.5908,0;3.6613,-4.1991,0;-.9512,.3086,0;-3.1798,-1.6997,0;-6.5304,-4.7191,0;1.9238,-8.0891,0;-6.846,-3.2533,0;-5.1052,-5.185,0;1.0413,-6.8769,0;3.4155,-7.9374,0;-5.729,-2.2453,0;-3.9868,-4.1786,0;3.0924,-1.1985,0;.9869,-2.7244,0;1.6539,-5.5027,0;4.0301,-6.5641,0;3.9762,-2.4161,0;1.8689,-3.9433,0;-4.2574,-1.9977,0;-3.5879,-2.7406,0;-2.0288,.0106,0;-1.3593,-.7322,0;-2.1022,-1.4017,0;-2.7716,-.6588,0;
Duplicates	CHEMBL5191281
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191281.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191281.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191281.sdf