CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180677_s0 (96477)

Formula C₁₃H₂₂NO₃

MW 240.32

InChIKey VUWSUSGZSUDULX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 2.4544

PSA 49.77

MR 70.9185

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.21714

PM7_Total_Energy_ev -2963.80209

PM7_Electronic_Energy_ev -20954.21727

PM7_Dipole_Debye 15.00722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.83

PM7_LUMO_Energy_ev 2.153

PM7_COSMO_Area_square_ang 277.84

PM7_COSMO_Volue_cubic_ang 324.9

PM7_Electron_Affinity_ev -2.153

PM7_Ionization_Energy_ev 0.83

PM7_Energy_Gap_ev 2.983

PM7_Global_Hardness_ev 1.4915

PM7_Global_Softness_ev 0.670465973851827

PM7_Chemical_Potential_ev 0.6615

PM7_Electronigativity_ev -0.6615

PM7_Back_Donation_Energy_ev -0.372875

PM7_Electrophilicity_ev 0.14669200469326182

OPENEYE_Name (2,2,6,6-tetramethyl-1-oxido-4-piperidyl) 2-methylprop-2-enoate

SMILES C=C(C(=O)OC1CC(N(C(C1)(C)C)[O-])(C)C)C

Canonical_SMILES ON1C(C)(C)CC(CC1(C)C)OC(=O)C(=C)C

InChI 1/C13H22NO3/c1-9(2)11(15)17-10-7-12(3,4)14(16)13(5,6)8-10/h10H,1,7-8H2,2-6H3/q-1

InChI_3D 1S/C13H23NO3/c1-9(2)11(15)17-10-7-12(3,4)14(16)13(5,6)8-10/h10,16H,1,7-8H2,2-6H3

AuxInfo 1/0/N:1,9,10,11,12,13,4,5,2,6,3,7,8,14,16,15,17/E:(3,4,5,6)(7,8)(12,13)/CRV:16-1/rA:39nCCCCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4s5;s4;s5;s2;s7;s7;s8;s8;s7s8;s14;d3;s3s6;s1;s1;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:1.0798,-3.9871,0;1.4227,-3.0477,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.4077,-2.875,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;0,3.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;.5873,-4.0734,0;1.4008,-4.3704,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;2.3213,-2.3825,0;2.494,-3.3675,0;2.9002,-2.7887,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;

Duplicates ChEBI180677_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180677_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180677_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180677_s0.sdf

Formula	C₁₃H₂₂NO₃
MW	240.32
InChIKey	VUWSUSGZSUDULX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	2.4544
PSA	49.77
MR	70.9185
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.21714
PM7_Total_Energy_ev	-2963.80209
PM7_Electronic_Energy_ev	-20954.21727
PM7_Dipole_Debye	15.00722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.83
PM7_LUMO_Energy_ev	2.153
PM7_COSMO_Area_square_ang	277.84
PM7_COSMO_Volue_cubic_ang	324.9
PM7_Electron_Affinity_ev	-2.153
PM7_Ionization_Energy_ev	0.83
PM7_Energy_Gap_ev	2.983
PM7_Global_Hardness_ev	1.4915
PM7_Global_Softness_ev	0.670465973851827
PM7_Chemical_Potential_ev	0.6615
PM7_Electronigativity_ev	-0.6615
PM7_Back_Donation_Energy_ev	-0.372875
PM7_Electrophilicity_ev	0.14669200469326182
OPENEYE_Name	(2,2,6,6-tetramethyl-1-oxido-4-piperidyl) 2-methylprop-2-enoate
SMILES	C=C(C(=O)OC1CC(N(C(C1)(C)C)[O-])(C)C)C
Canonical_SMILES	ON1C(C)(C)CC(CC1(C)C)OC(=O)C(=C)C
InChI	1/C13H22NO3/c1-9(2)11(15)17-10-7-12(3,4)14(16)13(5,6)8-10/h10H,1,7-8H2,2-6H3/q-1
InChI_3D	1S/C13H23NO3/c1-9(2)11(15)17-10-7-12(3,4)14(16)13(5,6)8-10/h10,16H,1,7-8H2,2-6H3
AuxInfo	1/0/N:1,9,10,11,12,13,4,5,2,6,3,7,8,14,16,15,17/E:(3,4,5,6)(7,8)(12,13)/CRV:16-1/rA:39nCCCCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;;s4s5;s4;s5;s2;s7;s7;s8;s8;s7s8;s14;d3;s3s6;s1;s1;s4;s4;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:1.0798,-3.9871,0;1.4227,-3.0477,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;2.4077,-2.875,0;-2.5903,1.1954,0;-1.4725,3.1448,0;1.4725,3.1448,0;2.5903,1.1954,0;0,2.0104,0;0,3.0104,0;-.2043,-2.4537,0;1.1236,-1.3417,0;.5873,-4.0734,0;1.4008,-4.3704,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;2.3213,-2.3825,0;2.494,-3.3675,0;2.9002,-2.7887,0;-2.6781,1.6877,0;-2.5025,.7032,0;-3.0825,1.1076,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;2.6781,1.6877,0;2.5025,.7032,0;3.0825,1.1076,0;
Duplicates	ChEBI180677_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180677_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180677_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180677_s0.sdf