CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180676_s0 (96476)

Formula C₁₆H₂₂NO₃

MW 276.35

InChIKey UQHNBQKANUDQQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 44

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 2.64

logP 3.1921

PSA 49.77

MR 81.68

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.58814

PM7_Total_Energy_ev -3332.30029

PM7_Electronic_Energy_ev -24604.67807

PM7_Dipole_Debye 18.72352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.868

PM7_LUMO_Energy_ev 1.445

PM7_COSMO_Area_square_ang 307.53

PM7_COSMO_Volue_cubic_ang 358.07

PM7_Electron_Affinity_ev -1.445

PM7_Ionization_Energy_ev 0.868

PM7_Energy_Gap_ev 2.313

PM7_Global_Hardness_ev 1.1565

PM7_Global_Softness_ev 0.8646779074794639

PM7_Chemical_Potential_ev 0.2885

PM7_Electronigativity_ev -0.2885

PM7_Back_Donation_Energy_ev -0.289125

PM7_Electrophilicity_ev 0.035984543882403804

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

SMILES c1ccc(cc1)C(=O)OC2CC(N(C(C2)(C)C)[O-])(C)C

Canonical_SMILES ON1C(C)(C)CC(CC1(C)C)OC(=O)c1ccccc1

InChI 1/C16H22NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/q-1

InChI_3D 1S/C16H23NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13,19H,10-11H2,1-4H3

AuxInfo 1/0/N:13,14,15,16,1,2,3,4,5,8,9,6,10,7,11,12,17,19,18,20/E:(1,2,3,4)(6,7)(8,9)(10,11)(15,16)/CRV:19-1/rA:42nCCCCCCCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;s8;s9;s11;s11;s12;s12;s11s12;s17;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:2.7135,-4.589,0;3.0591,-3.6506,0;1.729,-4.7646,0;2.4137,-2.88,0;1.0836,-3.9939,0;1.4227,-3.0477,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-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;3.0345,-4.9723,0;3.5517,-3.565,0;1.5582,-5.2345,0;2.5866,-2.4108,0;.5914,-4.0817,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-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 ChEBI180676_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180676_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180676_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180676_s0.sdf

Formula	C₁₆H₂₂NO₃
MW	276.35
InChIKey	UQHNBQKANUDQQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	44
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	2.64
logP	3.1921
PSA	49.77
MR	81.68
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.58814
PM7_Total_Energy_ev	-3332.30029
PM7_Electronic_Energy_ev	-24604.67807
PM7_Dipole_Debye	18.72352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.868
PM7_LUMO_Energy_ev	1.445
PM7_COSMO_Area_square_ang	307.53
PM7_COSMO_Volue_cubic_ang	358.07
PM7_Electron_Affinity_ev	-1.445
PM7_Ionization_Energy_ev	0.868
PM7_Energy_Gap_ev	2.313
PM7_Global_Hardness_ev	1.1565
PM7_Global_Softness_ev	0.8646779074794639
PM7_Chemical_Potential_ev	0.2885
PM7_Electronigativity_ev	-0.2885
PM7_Back_Donation_Energy_ev	-0.289125
PM7_Electrophilicity_ev	0.035984543882403804
OPENEYE_Name	(2,2,6,6-tetramethyl-1-oxido-4-piperidyl) benzoate
SMILES	c1ccc(cc1)C(=O)OC2CC(N(C(C2)(C)C)[O-])(C)C
Canonical_SMILES	ON1C(C)(C)CC(CC1(C)C)OC(=O)c1ccccc1
InChI	1/C16H22NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3/q-1
InChI_3D	1S/C16H23NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13,19H,10-11H2,1-4H3
AuxInfo	1/0/N:13,14,15,16,1,2,3,4,5,8,9,6,10,7,11,12,17,19,18,20/E:(1,2,3,4)(6,7)(8,9)(10,11)(15,16)/CRV:19-1/rA:42nCCCCCCCCCCCCCCCCNO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;s8;s9;s11;s11;s12;s12;s11s12;s17;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:2.7135,-4.589,0;3.0591,-3.6506,0;1.729,-4.7646,0;2.4137,-2.88,0;1.0836,-3.9939,0;1.4227,-3.0477,0;.7807,-2.281,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-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;3.0345,-4.9723,0;3.5517,-3.565,0;1.5582,-5.2345,0;2.5866,-2.4108,0;.5914,-4.0817,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;-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	ChEBI180676_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180676_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180676_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180676_s0.sdf