CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190687 (2532934)

Formula C₁₇H₁₅N₃O₃

MW 309.32

InChIKey LXURFDLQZCTFJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.0272

PSA 79.46

MR 85.8385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.25434

PM7_Total_Energy_ev -3733.12019

PM7_Electronic_Energy_ev -27583.3825

PM7_Dipole_Debye 8.2271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 308.28

PM7_COSMO_Volue_cubic_ang 363.07

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.1935

PM7_Electronigativity_ev 5.1935

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.356033625730994

OPENEYE_Name 5-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(o-tolyl)-1,3,4-oxadiazole-2-carboxamide

SMILES c1ccc(c(c1)C)N(C(=O)c2nnc(o2)c3ccc(cc3)O)C

Canonical_SMILES Oc1ccc(cc1)c1nnc(o1)C(=O)N(c1ccccc1C)C

InChI 1/C17H15N3O3/c1-11-5-3-4-6-14(11)20(2)17(22)16-19-18-15(23-16)12-7-9-13(21)10-8-12/h3-10,21H,1-2H3

InChI_3D 1S/C17H15N3O3/c1-11-5-3-4-6-14(11)20(2)17(22)16-19-18-15(23-16)12-7-9-13(21)10-8-12/h3-10,21H,1-2H3

AuxInfo 1/0/N:16,17,1,2,5,6,3,4,7,8,10,9,12,11,13,14,15,18,19,20,23,21,22/E:(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s10;;d13;d14s18;s11s15s17;d15;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s23;/rC:-5.6427,2.2158,0;-5.4373,1.2371,0;1.1579,1.2862,0;1.6918,-.3647,0;-4.9018,2.8874,0;-4.4811,.9268,0;2.1144,1.5955,0;2.6482,-.0554,0;.9515,.3077,0;-3.9457,2.5772,0;-3.7305,1.5953,0;2.8644,.9263,0;;-1.6198,0,0;-2.571,.3086,0;-2.6491,3.7525,0;-2.0364,1.9561,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.7793,1.2867,0;-3.3139,-.3608,0;-.8125,.5908,0;3.8159,1.2339,0;-6.1183,2.3701,0;-5.8092,.9029,0;.7863,1.6207,0;1.5864,-.8534,0;-5.0067,3.3763,0;-4.3784,.4375,0;2.2176,2.0847,0;3.0183,-.3916,0;-2.3133,3.3821,0;-2.9849,4.1229,0;-2.2787,4.0883,0;-2.3711,2.3276,0;-1.7017,1.5847,0;-1.665,2.2908,0;3.9205,1.7229,0;

Duplicates CHEMBL5190687

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190687.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190687.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190687.sdf

Formula	C₁₇H₁₅N₃O₃
MW	309.32
InChIKey	LXURFDLQZCTFJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.0272
PSA	79.46
MR	85.8385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.25434
PM7_Total_Energy_ev	-3733.12019
PM7_Electronic_Energy_ev	-27583.3825
PM7_Dipole_Debye	8.2271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	308.28
PM7_COSMO_Volue_cubic_ang	363.07
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.1935
PM7_Electronigativity_ev	5.1935
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.356033625730994
OPENEYE_Name	5-(4-hydroxyphenyl)-~{N}-methyl-~{N}-(o-tolyl)-1,3,4-oxadiazole-2-carboxamide
SMILES	c1ccc(c(c1)C)N(C(=O)c2nnc(o2)c3ccc(cc3)O)C
Canonical_SMILES	Oc1ccc(cc1)c1nnc(o1)C(=O)N(c1ccccc1C)C
InChI	1/C17H15N3O3/c1-11-5-3-4-6-14(11)20(2)17(22)16-19-18-15(23-16)12-7-9-13(21)10-8-12/h3-10,21H,1-2H3
InChI_3D	1S/C17H15N3O3/c1-11-5-3-4-6-14(11)20(2)17(22)16-19-18-15(23-16)12-7-9-13(21)10-8-12/h3-10,21H,1-2H3
AuxInfo	1/0/N:16,17,1,2,5,6,3,4,7,8,10,9,12,11,13,14,15,18,19,20,23,21,22/E:(7,8)(9,10)/rA:38nCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;;s14;s10;;d13;d14s18;s11s15s17;d15;s13s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s23;/rC:-5.6427,2.2158,0;-5.4373,1.2371,0;1.1579,1.2862,0;1.6918,-.3647,0;-4.9018,2.8874,0;-4.4811,.9268,0;2.1144,1.5955,0;2.6482,-.0554,0;.9515,.3077,0;-3.9457,2.5772,0;-3.7305,1.5953,0;2.8644,.9263,0;;-1.6198,0,0;-2.571,.3086,0;-2.6491,3.7525,0;-2.0364,1.9561,0;-.3118,-.9518,0;-1.3133,-.9518,0;-2.7793,1.2867,0;-3.3139,-.3608,0;-.8125,.5908,0;3.8159,1.2339,0;-6.1183,2.3701,0;-5.8092,.9029,0;.7863,1.6207,0;1.5864,-.8534,0;-5.0067,3.3763,0;-4.3784,.4375,0;2.2176,2.0847,0;3.0183,-.3916,0;-2.3133,3.3821,0;-2.9849,4.1229,0;-2.2787,4.0883,0;-2.3711,2.3276,0;-1.7017,1.5847,0;-1.665,2.2908,0;3.9205,1.7229,0;
Duplicates	CHEMBL5190687
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190687.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190687.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190687.sdf