CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192585_p7 (106142)

Formula C₁₅H₁₇N₂O₂

MW 257.31

InChIKey BIEBLADLOVVSEZ-FCHMCCGYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 1.4909

PSA 47.54

MR 75.2002

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.21442

PM7_Total_Energy_ev -3025.51125

PM7_Electronic_Energy_ev -21027.27351

PM7_Dipole_Debye 15.83335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.517

PM7_LUMO_Energy_ev -4.817

PM7_COSMO_Area_square_ang 287.87

PM7_COSMO_Volue_cubic_ang 326.71

PM7_Electron_Affinity_ev 4.817

PM7_Ionization_Energy_ev 12.517

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -8.667

PM7_Electronigativity_ev 8.667

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 9.755440129870129

OPENEYE_Name dimethyl-[(~{E})-3-(5-methyl-3-phenyl-isoxazol-4-yl)-3-oxo-prop-1-enyl]ammonium

SMILES c1ccc(cc1)c2c(c(on2)C)C(=O)C=C[NH+](C)C

Canonical_SMILES C[NH+](/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/p+1/fC15H17N2O2/h17H/q+1

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/p+1/b10-9+

AuxInfo 1/1/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)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/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;s17;/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;-3.0606,-.4104,0;-4.1608,-1.299,0;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;-3.5578,-.3575,0;-2.5634,-.4634,0;-3.0077,.0868,0;-4.2138,-1.7962,0;-4.1079,-.8018,0;-4.658,-1.2461,0;-3.2194,-1.902,0;

Duplicates ChEBI192585_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p7.sdf

Formula	C₁₅H₁₇N₂O₂
MW	257.31
InChIKey	BIEBLADLOVVSEZ-FCHMCCGYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	1.4909
PSA	47.54
MR	75.2002
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.21442
PM7_Total_Energy_ev	-3025.51125
PM7_Electronic_Energy_ev	-21027.27351
PM7_Dipole_Debye	15.83335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.517
PM7_LUMO_Energy_ev	-4.817
PM7_COSMO_Area_square_ang	287.87
PM7_COSMO_Volue_cubic_ang	326.71
PM7_Electron_Affinity_ev	4.817
PM7_Ionization_Energy_ev	12.517
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-8.667
PM7_Electronigativity_ev	8.667
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	9.755440129870129
OPENEYE_Name	dimethyl-[(~{E})-3-(5-methyl-3-phenyl-isoxazol-4-yl)-3-oxo-prop-1-enyl]ammonium
SMILES	c1ccc(cc1)c2c(c(on2)C)C(=O)C=C[NH+](C)C
Canonical_SMILES	C[NH+](/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/p+1/fC15H17N2O2/h17H/q+1
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/p+1/b10-9+
AuxInfo	1/1/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)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHH/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;s17;/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;-3.0606,-.4104,0;-4.1608,-1.299,0;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;-3.5578,-.3575,0;-2.5634,-.4634,0;-3.0077,.0868,0;-4.2138,-1.7962,0;-4.1079,-.8018,0;-4.658,-1.2461,0;-3.2194,-1.902,0;
Duplicates	ChEBI192585_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192585_p7.sdf