CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197657 (2540546)

Formula C₁₀H₈N₂O₂

MW 188.19

InChIKey LXONVEYCDHPQSB-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.1408

PSA 69.12

MR 50.0339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.95861

PM7_Total_Energy_ev -2298.39176

PM7_Electronic_Energy_ev -12539.53962

PM7_Dipole_Debye 2.7766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.528

PM7_LUMO_Energy_ev -0.937

PM7_COSMO_Area_square_ang 208.05

PM7_COSMO_Volue_cubic_ang 213.06

PM7_Electron_Affinity_ev 0.937

PM7_Ionization_Energy_ev 9.528

PM7_Energy_Gap_ev 8.591

PM7_Global_Hardness_ev 4.2955

PM7_Global_Softness_ev 0.23280176929344662

PM7_Chemical_Potential_ev -5.2325

PM7_Electronigativity_ev 5.2325

PM7_Back_Donation_Energy_ev -1.073875

PM7_Electrophilicity_ev 3.186946368292399

OPENEYE_Name 5-phenyloxazole-4-carboxamide

SMILES c1ccc(cc1)c2c(nco2)C(=O)N

Canonical_SMILES NC(=O)c1ncoc1c1ccccc1

InChI 1/C10H8N2O2/c11-10(13)8-9(14-6-12-8)7-4-2-1-3-5-7/h1-6H,(H2,11,13)/f/h11H2

InChI_3D 1S/C10H8N2O2/c11-10(13)8-9(14-6-12-8)7-4-2-1-3-5-7/h1-6H,(H2,11,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,8,10,12,11,13,14/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s7;d8;s9;d6s9;s10;d10;s6s8;s1;s2;s3;s4;s5;s6;s12;s12;/rC:-3.8833,2.1125,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-2.1862,2.4739,0;-2.7217,.8236,0;1.3131,.9519,0;-1.9711,1.492,0;-.3065,.9519,0;;-.5889,-.8082,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5007,1.5426,0;-4.3589,2.2669,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;1.7888,1.1058,0;.3139,-1.7752,0;-.4778,-2.1264,0;

Duplicates CHEMBL5197657

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197657.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197657.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197657.sdf

Formula	C₁₀H₈N₂O₂
MW	188.19
InChIKey	LXONVEYCDHPQSB-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.1408
PSA	69.12
MR	50.0339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.95861
PM7_Total_Energy_ev	-2298.39176
PM7_Electronic_Energy_ev	-12539.53962
PM7_Dipole_Debye	2.7766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.528
PM7_LUMO_Energy_ev	-0.937
PM7_COSMO_Area_square_ang	208.05
PM7_COSMO_Volue_cubic_ang	213.06
PM7_Electron_Affinity_ev	0.937
PM7_Ionization_Energy_ev	9.528
PM7_Energy_Gap_ev	8.591
PM7_Global_Hardness_ev	4.2955
PM7_Global_Softness_ev	0.23280176929344662
PM7_Chemical_Potential_ev	-5.2325
PM7_Electronigativity_ev	5.2325
PM7_Back_Donation_Energy_ev	-1.073875
PM7_Electrophilicity_ev	3.186946368292399
OPENEYE_Name	5-phenyloxazole-4-carboxamide
SMILES	c1ccc(cc1)c2c(nco2)C(=O)N
Canonical_SMILES	NC(=O)c1ncoc1c1ccccc1
InChI	1/C10H8N2O2/c11-10(13)8-9(14-6-12-8)7-4-2-1-3-5-7/h1-6H,(H2,11,13)/f/h11H2
InChI_3D	1S/C10H8N2O2/c11-10(13)8-9(14-6-12-8)7-4-2-1-3-5-7/h1-6H,(H2,11,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,8,10,12,11,13,14/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s7;d8;s9;d6s9;s10;d10;s6s8;s1;s2;s3;s4;s5;s6;s12;s12;/rC:-3.8833,2.1125,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-2.1862,2.4739,0;-2.7217,.8236,0;1.3131,.9519,0;-1.9711,1.492,0;-.3065,.9519,0;;-.5889,-.8082,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5007,1.5426,0;-4.3589,2.2669,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;1.7888,1.1058,0;.3139,-1.7752,0;-.4778,-2.1264,0;
Duplicates	CHEMBL5197657
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197657.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197657.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197657.sdf