CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182190 (97414)

Formula C₁₆H₂₀N₂O₂

MW 272.35

InChIKey MUBZACKCHQIRSY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 1.6686

PSA 43.18

MR 86.87

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.10979

PM7_Total_Energy_ev -3197.48082

PM7_Electronic_Energy_ev -22886.76882

PM7_Dipole_Debye 1.27342

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev -0.635

PM7_COSMO_Area_square_ang 310.73

PM7_COSMO_Volue_cubic_ang 336.89

PM7_Electron_Affinity_ev 0.635

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 8.864

PM7_Global_Hardness_ev 4.432

PM7_Global_Softness_ev 0.22563176895306858

PM7_Chemical_Potential_ev -5.067

PM7_Electronigativity_ev 5.067

PM7_Back_Donation_Energy_ev -1.108

PM7_Electrophilicity_ev 2.8964901850180507

OPENEYE_Name 2-[3-(4,4-dimethyl-5~{H}-oxazol-2-yl)phenyl]-4,4-dimethyl-5~{H}-oxazole

SMILES c1cc(cc(c1)C2=NC(CO2)(C)C)C3=NC(CO3)(C)C

Canonical_SMILES CC1(C)COC(=N1)c1cccc(c1)C1=NC(CO1)(C)C

InChI 1/C16H20N2O2/c1-15(2)9-19-13(17-15)11-6-5-7-12(8-11)14-18-16(3,4)10-20-14/h5-8H,9-10H2,1-4H3

InChI_3D 1S/C16H20N2O2/c1-15(2)9-19-13(17-15)11-6-5-7-12(8-11)14-18-16(3,4)10-20-14/h5-8H,9-10H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,9,10,5,6,7,8,11,12,17,18,19,20/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:40nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;s9;s10;s11;s11;s12;s12;d7s11;d8s12;s7s9;s8s10;s1;s2;s3;s4;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:3.9606,.8942,0;3.0078,.5906,0;4.1724,1.8769,0;2.4763,2.2423,0;2.2646,1.2597,0;3.4313,2.5559,0;1.3131,.9519,0;3.6419,3.5335,0;-.3065,.9519,0;3.4792,5.1449,0;;4.4571,4.9355,0;.1036,-.9946,0;-1.7124,-.3608,0;5.4571,4.9323,0;4.6441,6.6755,0;1.0014,0,0;4.5577,3.9392,0;.5007,1.5426,0;2.9726,4.2824,0;4.3308,.5581,0;2.9025,.1018,0;4.6488,2.0286,0;2.1047,2.5768,0;-.7634,.7488,0;-.5571,1.3846,0;3.6354,5.6199,0;3.0236,5.3507,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;-1.8155,.1284,0;-1.6093,-.8501,0;-2.2017,-.4639,0;5.4555,4.4323,0;5.4587,5.4323,0;5.9571,4.9307,0;4.1469,6.7289,0;5.1412,6.6221,0;4.6975,7.1727,0;

Duplicates ChEBI182190

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182190.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182190.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182190.sdf

Formula	C₁₆H₂₀N₂O₂
MW	272.35
InChIKey	MUBZACKCHQIRSY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	1.6686
PSA	43.18
MR	86.87
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.10979
PM7_Total_Energy_ev	-3197.48082
PM7_Electronic_Energy_ev	-22886.76882
PM7_Dipole_Debye	1.27342
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	-0.635
PM7_COSMO_Area_square_ang	310.73
PM7_COSMO_Volue_cubic_ang	336.89
PM7_Electron_Affinity_ev	0.635
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	8.864
PM7_Global_Hardness_ev	4.432
PM7_Global_Softness_ev	0.22563176895306858
PM7_Chemical_Potential_ev	-5.067
PM7_Electronigativity_ev	5.067
PM7_Back_Donation_Energy_ev	-1.108
PM7_Electrophilicity_ev	2.8964901850180507
OPENEYE_Name	2-[3-(4,4-dimethyl-5~{H}-oxazol-2-yl)phenyl]-4,4-dimethyl-5~{H}-oxazole
SMILES	c1cc(cc(c1)C2=NC(CO2)(C)C)C3=NC(CO3)(C)C
Canonical_SMILES	CC1(C)COC(=N1)c1cccc(c1)C1=NC(CO1)(C)C
InChI	1/C16H20N2O2/c1-15(2)9-19-13(17-15)11-6-5-7-12(8-11)14-18-16(3,4)10-20-14/h5-8H,9-10H2,1-4H3
InChI_3D	1S/C16H20N2O2/c1-15(2)9-19-13(17-15)11-6-5-7-12(8-11)14-18-16(3,4)10-20-14/h5-8H,9-10H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,9,10,5,6,7,8,11,12,17,18,19,20/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:40nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;s6;;;s9;s10;s11;s11;s12;s12;d7s11;d8s12;s7s9;s8s10;s1;s2;s3;s4;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:3.9606,.8942,0;3.0078,.5906,0;4.1724,1.8769,0;2.4763,2.2423,0;2.2646,1.2597,0;3.4313,2.5559,0;1.3131,.9519,0;3.6419,3.5335,0;-.3065,.9519,0;3.4792,5.1449,0;;4.4571,4.9355,0;.1036,-.9946,0;-1.7124,-.3608,0;5.4571,4.9323,0;4.6441,6.6755,0;1.0014,0,0;4.5577,3.9392,0;.5007,1.5426,0;2.9726,4.2824,0;4.3308,.5581,0;2.9025,.1018,0;4.6488,2.0286,0;2.1047,2.5768,0;-.7634,.7488,0;-.5571,1.3846,0;3.6354,5.6199,0;3.0236,5.3507,0;.601,-.9428,0;-.3937,-1.0464,0;.1555,-1.4919,0;-1.8155,.1284,0;-1.6093,-.8501,0;-2.2017,-.4639,0;5.4555,4.4323,0;5.4587,5.4323,0;5.9571,4.9307,0;4.1469,6.7289,0;5.1412,6.6221,0;4.6975,7.1727,0;
Duplicates	ChEBI182190
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182190.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182190.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182190.sdf