CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192585_p0 (106141)

Formula C₁₅H₁₆N₂O₂

MW 256.3

InChIKey BIEBLADLOVVSEZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.908

PSA 46.34

MR 73.9425

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.57541

PM7_Total_Energy_ev -3018.98877

PM7_Electronic_Energy_ev -20620.54762

PM7_Dipole_Debye 5.53131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 286.29

PM7_COSMO_Volue_cubic_ang 322.35

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.2908614177091

OPENEYE_Name (~{E})-3-(dimethylamino)-1-(5-methyl-3-phenyl-isoxazol-4-yl)prop-2-en-1-one

SMILES c1ccc(cc1)c2c(c(on2)C)C(=O)C=CN(C)C

Canonical_SMILES CN(/C=C/C(=O)c1c(C)onc1c1ccccc1)C

InChI 1/C15H16N2O2/c1-11-14(13(18)9-10-17(2)3)15(16-19-11)12-7-5-4-6-8-12/h4-10H,1-3H3

InChI_3D 1S/C15H16N2O2/c1-11-14(13(18)9-10-17(2)3)15(16-19-11)12-7-5-4-6-8-12/h4-10H,1-3H3/b10-9+

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,10,11,9,6,12,7,8,16,17,18,19/E:(2,3)(5,6)(7,8)/rA:35nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;;w10;s7s10;s9;;;d8;s11s14s15;d12;s9s16;s1;s2;s3;s4;s5;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;2.0284,-1.417,0;;1.0015,0,0;-.3065,.9518,0;-1.5832,-.7024,0;-2.1721,-1.5107,0;-.5888,-.8082,0;-1.2577,1.2604,0;-3.572,-.4907,0;-3.7553,-2.2131,0;1.3133,.9518,0;-3.1665,-1.4048,0;-.1833,-1.7223,0;.5008,1.5426,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;-1.786,-.2454,0;-1.9693,-1.9677,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-3.115,-.288,0;-4.029,-.6935,0;-3.7748,-.0337,0;-4.1594,-1.9186,0;-3.3512,-2.5075,0;-4.0497,-2.6172,0;

Duplicates ChEBI192585_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p0.sdf

Formula	C₁₅H₁₆N₂O₂
MW	256.3
InChIKey	BIEBLADLOVVSEZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.908
PSA	46.34
MR	73.9425
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.57541
PM7_Total_Energy_ev	-3018.98877
PM7_Electronic_Energy_ev	-20620.54762
PM7_Dipole_Debye	5.53131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	286.29
PM7_COSMO_Volue_cubic_ang	322.35
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.2908614177091
OPENEYE_Name	(~{E})-3-(dimethylamino)-1-(5-methyl-3-phenyl-isoxazol-4-yl)prop-2-en-1-one
SMILES	c1ccc(cc1)c2c(c(on2)C)C(=O)C=CN(C)C
Canonical_SMILES	CN(/C=C/C(=O)c1c(C)onc1c1ccccc1)C
InChI	1/C15H16N2O2/c1-11-14(13(18)9-10-17(2)3)15(16-19-11)12-7-5-4-6-8-12/h4-10H,1-3H3
InChI_3D	1S/C15H16N2O2/c1-11-14(13(18)9-10-17(2)3)15(16-19-11)12-7-5-4-6-8-12/h4-10H,1-3H3/b10-9+
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,10,11,9,6,12,7,8,16,17,18,19/E:(2,3)(5,6)(7,8)/rA:35nCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;d7;;w10;s7s10;s9;;;d8;s11s14s15;d12;s9s16;s1;s2;s3;s4;s5;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;2.0284,-1.417,0;;1.0015,0,0;-.3065,.9518,0;-1.5832,-.7024,0;-2.1721,-1.5107,0;-.5888,-.8082,0;-1.2577,1.2604,0;-3.572,-.4907,0;-3.7553,-2.2131,0;1.3133,.9518,0;-3.1665,-1.4048,0;-.1833,-1.7223,0;.5008,1.5426,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;-1.786,-.2454,0;-1.9693,-1.9677,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-3.115,-.288,0;-4.029,-.6935,0;-3.7748,-.0337,0;-4.1594,-1.9186,0;-3.3512,-2.5075,0;-4.0497,-2.6172,0;
Duplicates	ChEBI192585_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p0.sdf