CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183329 (98143)

Formula C₁₄H₁₈N₂O₃

MW 262.31

InChIKey PWZOFJUSZGILSP-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.5072

PSA 68.27

MR 72.1852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.15561

PM7_Total_Energy_ev -3219.5475

PM7_Electronic_Energy_ev -21494.12765

PM7_Dipole_Debye 2.34282

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.148

PM7_LUMO_Energy_ev -0.128

PM7_COSMO_Area_square_ang 301.28

PM7_COSMO_Volue_cubic_ang 320.76

PM7_Electron_Affinity_ev 0.128

PM7_Ionization_Energy_ev 9.148

PM7_Energy_Gap_ev 9.02

PM7_Global_Hardness_ev 4.51

PM7_Global_Softness_ev 0.22172949002217296

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -1.1275

PM7_Electrophilicity_ev 2.3848164079822616

OPENEYE_Name 5-~{tert}-butyl-2-methyl-~{N}-(5-methylisoxazol-3-yl)furan-3-carboxamide

SMILES c1c(c(oc1C(C)(C)C)C)C(=O)Nc2cc(on2)C

Canonical_SMILES Cc1onc(c1)NC(=O)c1cc(oc1C)C(C)(C)C

InChI 1/C14H18N2O3/c1-8-6-12(16-19-8)15-13(17)10-7-11(14(3,4)5)18-9(10)2/h6-7H,1-5H3,(H,15,16,17)/f/h15H

InChI_3D 1S/C14H18N2O3/c1-8-6-12(16-19-8)15-13(17)10-7-11(14(3,4)5)18-9(10)2/h6-7H,1-5H3,(H,15,16,17)

AuxInfo 1/1/N:9,10,11,12,13,2,1,5,6,3,4,7,8,14,16,15,17,18,19/E:(3,4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;s1;d1;d2;d3;s2;s3;s5;s6;;;;s4s11s12s13;d7;s7s8;d8;s4s6;s5s15;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:3.2981,-3.0752,0;;3.6099,-2.1234,0;4.1072,-3.6627,0;-.3065,.9518,0;4.6114,-2.1234,0;1.0015,0,0;2.583,-.7064,0;-1.2577,1.2604,0;5.2,-1.315,0;3.1022,-5.4099,0;5.1022,-5.4155,0;4.0994,-6.4127,0;4.1022,-5.4127,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;4.9199,-3.0795,0;.5008,1.5426,0;2.8224,-3.2291,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;5.6043,-1.6093,0;4.7958,-1.0207,0;5.4943,-.9108,0;3.1037,-4.9099,0;3.1008,-5.9099,0;2.6022,-5.4085,0;5.1008,-5.9155,0;5.1036,-4.9155,0;5.6022,-5.417,0;3.5994,-6.4113,0;4.5994,-6.4141,0;4.098,-6.9127,0;1.3844,-1.2663,0;

Duplicates ChEBI183329

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183329.sdf

Formula	C₁₄H₁₈N₂O₃
MW	262.31
InChIKey	PWZOFJUSZGILSP-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.5072
PSA	68.27
MR	72.1852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.15561
PM7_Total_Energy_ev	-3219.5475
PM7_Electronic_Energy_ev	-21494.12765
PM7_Dipole_Debye	2.34282
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.148
PM7_LUMO_Energy_ev	-0.128
PM7_COSMO_Area_square_ang	301.28
PM7_COSMO_Volue_cubic_ang	320.76
PM7_Electron_Affinity_ev	0.128
PM7_Ionization_Energy_ev	9.148
PM7_Energy_Gap_ev	9.02
PM7_Global_Hardness_ev	4.51
PM7_Global_Softness_ev	0.22172949002217296
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-1.1275
PM7_Electrophilicity_ev	2.3848164079822616
OPENEYE_Name	5-~{tert}-butyl-2-methyl-~{N}-(5-methylisoxazol-3-yl)furan-3-carboxamide
SMILES	c1c(c(oc1C(C)(C)C)C)C(=O)Nc2cc(on2)C
Canonical_SMILES	Cc1onc(c1)NC(=O)c1cc(oc1C)C(C)(C)C
InChI	1/C14H18N2O3/c1-8-6-12(16-19-8)15-13(17)10-7-11(14(3,4)5)18-9(10)2/h6-7H,1-5H3,(H,15,16,17)/f/h15H
InChI_3D	1S/C14H18N2O3/c1-8-6-12(16-19-8)15-13(17)10-7-11(14(3,4)5)18-9(10)2/h6-7H,1-5H3,(H,15,16,17)
AuxInfo	1/1/N:9,10,11,12,13,2,1,5,6,3,4,7,8,14,16,15,17,18,19/E:(3,4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:;s1;d1;d2;d3;s2;s3;s5;s6;;;;s4s11s12s13;d7;s7s8;d8;s4s6;s5s15;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;/rC:3.2981,-3.0752,0;;3.6099,-2.1234,0;4.1072,-3.6627,0;-.3065,.9518,0;4.6114,-2.1234,0;1.0015,0,0;2.583,-.7064,0;-1.2577,1.2604,0;5.2,-1.315,0;3.1022,-5.4099,0;5.1022,-5.4155,0;4.0994,-6.4127,0;4.1022,-5.4127,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;4.9199,-3.0795,0;.5008,1.5426,0;2.8224,-3.2291,0;-.2944,-.4041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;5.6043,-1.6093,0;4.7958,-1.0207,0;5.4943,-.9108,0;3.1037,-4.9099,0;3.1008,-5.9099,0;2.6022,-5.4085,0;5.1008,-5.9155,0;5.1036,-4.9155,0;5.6022,-5.417,0;3.5994,-6.4113,0;4.5994,-6.4141,0;4.098,-6.9127,0;1.3844,-1.2663,0;
Duplicates	ChEBI183329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183329.sdf