CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194432_p7 (107659)

Formula C₁₃H₁₈NO₃

MW 236.29

InChIKey BMIVXVNCYCTSRX-YPOZVTIHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 0.9109

PSA 71.01

MR 66.5191

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.09115

PM7_Total_Energy_ev -2904.00857

PM7_Electronic_Energy_ev -19311.0485

PM7_Dipole_Debye 10.83555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.055

PM7_LUMO_Energy_ev -5.728

PM7_COSMO_Area_square_ang 269.69

PM7_COSMO_Volue_cubic_ang 297.65

PM7_Electron_Affinity_ev 5.728

PM7_Ionization_Energy_ev 12.055

PM7_Energy_Gap_ev 6.327

PM7_Global_Hardness_ev 3.1635

PM7_Global_Softness_ev 0.316105579263474

PM7_Chemical_Potential_ev -8.8915

PM7_Electronigativity_ev 8.8915

PM7_Back_Donation_Energy_ev -0.790875

PM7_Electrophilicity_ev 12.495459498972657

OPENEYE_Name [2-methoxy-5-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]ammonium

SMILES C1(=C(C(=O)C(=C(C1=O)[NH3+])OC)CC=C(C)C)C

Canonical_SMILES COC1=C([NH3+])C(=O)C(=C(C1=O)CC=C(C)C)C

InChI 1/C13H17NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5H,6,14H2,1-4H3/p+1/fC13H18NO3/h14H/q+1

InChI_3D 1S/C13H17NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5H,6,14H2,1-4H3/p+1

AuxInfo 1/1/N:10,11,9,12,7,13,8,1,2,3,5,6,4,14,15,16,17/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s1;s8;s8;;s2s7;s3;d5;d6;s4s12;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;2.3886,3.3732,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;2.3856,2.3732,0;-2.604,2.9976,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;

Duplicates ChEBI194432_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p7.sdf

Formula	C₁₃H₁₈NO₃
MW	236.29
InChIKey	BMIVXVNCYCTSRX-YPOZVTIHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	0.9109
PSA	71.01
MR	66.5191
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.09115
PM7_Total_Energy_ev	-2904.00857
PM7_Electronic_Energy_ev	-19311.0485
PM7_Dipole_Debye	10.83555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.055
PM7_LUMO_Energy_ev	-5.728
PM7_COSMO_Area_square_ang	269.69
PM7_COSMO_Volue_cubic_ang	297.65
PM7_Electron_Affinity_ev	5.728
PM7_Ionization_Energy_ev	12.055
PM7_Energy_Gap_ev	6.327
PM7_Global_Hardness_ev	3.1635
PM7_Global_Softness_ev	0.316105579263474
PM7_Chemical_Potential_ev	-8.8915
PM7_Electronigativity_ev	8.8915
PM7_Back_Donation_Energy_ev	-0.790875
PM7_Electrophilicity_ev	12.495459498972657
OPENEYE_Name	[2-methoxy-5-methyl-4-(3-methylbut-2-enyl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]ammonium
SMILES	C1(=C(C(=O)C(=C(C1=O)[NH3+])OC)CC=C(C)C)C
Canonical_SMILES	COC1=C([NH3+])C(=O)C(=C(C1=O)CC=C(C)C)C
InChI	1/C13H17NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5H,6,14H2,1-4H3/p+1/fC13H18NO3/h14H/q+1
InChI_3D	1S/C13H17NO3/c1-7(2)5-6-9-8(3)11(15)10(14)13(17-4)12(9)16/h5H,6,14H2,1-4H3/p+1
AuxInfo	1/1/N:10,11,9,12,7,13,8,1,2,3,5,6,4,14,15,16,17/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;d7;s1;s8;s8;;s2s7;s3;d5;d6;s4s12;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-2.6025,2.4976,0;-3.467,1.995,0;-1.7328,-.0038,0;-4.3345,2.4925,0;-3.4641,.995,0;2.3886,3.3732,0;-1.735,2.0001,0;1.7328,-.0038,0;0,-1,0;0,3.0104,0;2.3856,2.3732,0;-2.604,2.9976,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-4.0858,2.9262,0;-4.5833,2.0587,0;-4.7683,2.7412,0;-3.9641,.9936,0;-3.4626,.495,0;-2.9641,.9965,0;1.8886,3.3747,0;2.8886,3.3717,0;2.39,3.8732,0;-1.4863,2.4339,0;-1.9837,1.5664,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;
Duplicates	ChEBI194432_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194432_p7.sdf