CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194735 (107913)

Formula C₁₁H₁₄N₂O

MW 190.24

InChIKey MWTCTUQKTUNCRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 1.381

PSA 34.48

MR 59.417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.99295

PM7_Total_Energy_ev -2207.41512

PM7_Electronic_Energy_ev -13576.6872

PM7_Dipole_Debye 2.71442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 226.21

PM7_COSMO_Volue_cubic_ang 240.77

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 9.153

PM7_Global_Hardness_ev 4.5765

PM7_Global_Softness_ev 0.2185075931388616

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.144125

PM7_Electrophilicity_ev 2.9593379493062386

OPENEYE_Name 4,4-dimethyl-2-(4-methyl-3-pyridyl)-5~{H}-oxazole

SMILES c1cncc(c1C)C2=NC(CO2)(C)C

Canonical_SMILES CC1(C)COC(=N1)c1cnccc1C

InChI 1/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3

InChI_3D 1S/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3

AuxInfo 1/0/N:9,10,11,1,2,3,7,5,4,6,8,12,13,14/E:(2,3)/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s4;;s7;s5;s8;s8;s2d3;d6s8;s6s7;s1;s2;s3;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;1.7328,-.0038,0;3.3161,-.3449,0;2.8159,-1.2109,0;0,-1,0;2.272,-2.8742,0;3.7291,-1.6185,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7199,-.6397,0;3.6522,.0253,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.7968,-2.7188,0;2.7472,-3.0296,0;2.1166,-3.3494,0;3.5252,-2.0751,0;3.9329,-1.162,0;4.1856,-1.8224,0;

Duplicates ChEBI194735

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194735.sdf

Formula	C₁₁H₁₄N₂O
MW	190.24
InChIKey	MWTCTUQKTUNCRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	1.381
PSA	34.48
MR	59.417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.99295
PM7_Total_Energy_ev	-2207.41512
PM7_Electronic_Energy_ev	-13576.6872
PM7_Dipole_Debye	2.71442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	226.21
PM7_COSMO_Volue_cubic_ang	240.77
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	9.153
PM7_Global_Hardness_ev	4.5765
PM7_Global_Softness_ev	0.2185075931388616
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.144125
PM7_Electrophilicity_ev	2.9593379493062386
OPENEYE_Name	4,4-dimethyl-2-(4-methyl-3-pyridyl)-5~{H}-oxazole
SMILES	c1cncc(c1C)C2=NC(CO2)(C)C
Canonical_SMILES	CC1(C)COC(=N1)c1cnccc1C
InChI	1/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3
InChI_3D	1S/C11H14N2O/c1-8-4-5-12-6-9(8)10-13-11(2,3)7-14-10/h4-6H,7H2,1-3H3
AuxInfo	1/0/N:9,10,11,1,2,3,7,5,4,6,8,12,13,14/E:(2,3)/rA:28nCCCCCCCCCCCNNOHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s4;;s7;s5;s8;s8;s2d3;d6s8;s6s7;s1;s2;s3;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;1.7328,-.0038,0;3.3161,-.3449,0;2.8159,-1.2109,0;0,-1,0;2.272,-2.8742,0;3.7291,-1.6185,0;0,2.0104,0;1.837,-1,0;2.6514,.4026,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7199,-.6397,0;3.6522,.0253,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.7968,-2.7188,0;2.7472,-3.0296,0;2.1166,-3.3494,0;3.5252,-2.0751,0;3.9329,-1.162,0;4.1856,-1.8224,0;
Duplicates	ChEBI194735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194735.sdf