CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193026 (2535480)

Formula C₁₇H₁₆N₂O₄

MW 312.32

InChIKey JWQXCVFLGCAGCX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 2.4211

PSA 66.49

MR 83.778

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.80792

PM7_Total_Energy_ev -3854.72243

PM7_Electronic_Energy_ev -26143.08164

PM7_Dipole_Debye 4.79142

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 343.76

PM7_COSMO_Volue_cubic_ang 363.2

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.614

PM7_Electronigativity_ev 4.614

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 2.4702942678115574

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

SMILES c1ccc(cc1)COCCOc2nn(c(=O)o2)c3ccccc3

Canonical_SMILES O=c1oc(nn1c1ccccc1)OCCOCc1ccccc1

InChI 1/C17H16N2O4/c20-17-19(15-9-5-2-6-10-15)18-16(23-17)22-12-11-21-13-14-7-3-1-4-8-14/h1-10H,11-13H2

InChI_3D 1S/C17H16N2O4/c20-17-19(15-9-5-2-6-10-15)18-16(23-17)22-12-11-21-13-14-7-3-1-4-8-14/h1-10H,11-13H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,17,16,15,11,12,13,14,18,19,20,23,22,21/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;;s16;d13;s12s14s18;d14;s13s14;s13s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;/rC:-6.159,-4.3844,0;3.0745,-3.3894,0;-6.3702,-3.4069,0;-5.2087,-4.6958,0;2.0802,-3.4956,0;3.485,-2.4775,0;-5.6234,-2.734,0;-4.4619,-4.0229,0;1.4903,-2.6817,0;2.8952,-1.6636,0;-4.6655,-3.0386,0;1.8948,-1.7615,0;;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;-.9512,.3086,0;-3.1798,-1.6997,0;-6.5304,-4.7191,0;3.3679,-3.7943,0;-6.846,-3.2533,0;-5.1052,-5.185,0;1.8769,-3.9524,0;3.9824,-2.4266,0;-5.729,-2.2453,0;-3.9868,-4.1786,0;.9931,-2.7348,0;3.1004,-1.2076,0;-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 CHEMBL5193026

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193026.sdf

Formula	C₁₇H₁₆N₂O₄
MW	312.32
InChIKey	JWQXCVFLGCAGCX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	2.4211
PSA	66.49
MR	83.778
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.80792
PM7_Total_Energy_ev	-3854.72243
PM7_Electronic_Energy_ev	-26143.08164
PM7_Dipole_Debye	4.79142
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	343.76
PM7_COSMO_Volue_cubic_ang	363.2
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.614
PM7_Electronigativity_ev	4.614
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	2.4702942678115574
OPENEYE_Name	5-(2-benzyloxyethoxy)-3-phenyl-1,3,4-oxadiazol-2-one
SMILES	c1ccc(cc1)COCCOc2nn(c(=O)o2)c3ccccc3
Canonical_SMILES	O=c1oc(nn1c1ccccc1)OCCOCc1ccccc1
InChI	1/C17H16N2O4/c20-17-19(15-9-5-2-6-10-15)18-16(23-17)22-12-11-21-13-14-7-3-1-4-8-14/h1-10H,11-13H2
InChI_3D	1S/C17H16N2O4/c20-17-19(15-9-5-2-6-10-15)18-16(23-17)22-12-11-21-13-14-7-3-1-4-8-14/h1-10H,11-13H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,17,16,15,11,12,13,14,18,19,20,23,22,21/E:(3,4)(5,6)(7,8)(9,10)/rA:39nCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11;;s16;d13;s12s14s18;d14;s13s14;s13s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;/rC:-6.159,-4.3844,0;3.0745,-3.3894,0;-6.3702,-3.4069,0;-5.2087,-4.6958,0;2.0802,-3.4956,0;3.485,-2.4775,0;-5.6234,-2.734,0;-4.4619,-4.0229,0;1.4903,-2.6817,0;2.8952,-1.6636,0;-4.6655,-3.0386,0;1.8948,-1.7615,0;;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;-.9512,.3086,0;-3.1798,-1.6997,0;-6.5304,-4.7191,0;3.3679,-3.7943,0;-6.846,-3.2533,0;-5.1052,-5.185,0;1.8769,-3.9524,0;3.9824,-2.4266,0;-5.729,-2.2453,0;-3.9868,-4.1786,0;.9931,-2.7348,0;3.1004,-1.2076,0;-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	CHEMBL5193026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193026.sdf