CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180675_s0 (96475)

Formula C₁₃H₁₉N₂O₃

MW 251.3

InChIKey FPZMGJUXLXHHPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.198

PSA 60.85

MR 74.7305

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.45761

PM7_Total_Energy_ev -3108.77767

PM7_Electronic_Energy_ev -22180.41323

PM7_Dipole_Debye 10.1242

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -1.266

PM7_LUMO_Energy_ev 0.995

PM7_COSMO_Area_square_ang 264.79

PM7_COSMO_Volue_cubic_ang 313.71

PM7_Electron_Affinity_ev -0.995

PM7_Ionization_Energy_ev 1.266

PM7_Energy_Gap_ev 2.261

PM7_Global_Hardness_ev 1.1305

PM7_Global_Softness_ev 0.8845643520566121

PM7_Chemical_Potential_ev -0.1355

PM7_Electronigativity_ev 0.1355

PM7_Back_Donation_Energy_ev -0.282625

PM7_Electrophilicity_ev 0.008120411322423707

OPENEYE_Name 1-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)pyrrole-2,5-dione

SMILES C1=CC(=O)N(C1=O)C2CC(N(C(C2)(C)C)[O-])(C)C

Canonical_SMILES ON1C(C)(C)CC(CC1(C)C)N1C(=O)C=CC1=O

InChI 1/C13H19N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9H,7-8H2,1-4H3/q-1

InChI_3D 1S/C13H20N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9,18H,7-8H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,1,2,5,6,7,3,4,8,9,14,15,17,18,16/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:18-1/rA:37nCCCCCCCCCCCCCNNO-OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5s6;s5;s6;s8;s8;s9;s9;s3s4s7;s8s9;s15;d3;d4;s1;s2;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:1.7278,-2.8468,0;2.4966,-2.205,0;.8825,-2.3126,0;2.1259,-1.2745,0;-.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;1.1236,-1.3417,0;0,2.0104,0;0,3.0104,0;-.0455,-2.6852,0;2.6591,-.4285,0;1.7607,-3.3457,0;2.9812,-2.3277,0;-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 ChEBI180675_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180675_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180675_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180675_s0.sdf

Formula	C₁₃H₁₉N₂O₃
MW	251.3
InChIKey	FPZMGJUXLXHHPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.198
PSA	60.85
MR	74.7305
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.45761
PM7_Total_Energy_ev	-3108.77767
PM7_Electronic_Energy_ev	-22180.41323
PM7_Dipole_Debye	10.1242
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-1.266
PM7_LUMO_Energy_ev	0.995
PM7_COSMO_Area_square_ang	264.79
PM7_COSMO_Volue_cubic_ang	313.71
PM7_Electron_Affinity_ev	-0.995
PM7_Ionization_Energy_ev	1.266
PM7_Energy_Gap_ev	2.261
PM7_Global_Hardness_ev	1.1305
PM7_Global_Softness_ev	0.8845643520566121
PM7_Chemical_Potential_ev	-0.1355
PM7_Electronigativity_ev	0.1355
PM7_Back_Donation_Energy_ev	-0.282625
PM7_Electrophilicity_ev	0.008120411322423707
OPENEYE_Name	1-(2,2,6,6-tetramethyl-1-oxido-4-piperidyl)pyrrole-2,5-dione
SMILES	C1=CC(=O)N(C1=O)C2CC(N(C(C2)(C)C)[O-])(C)C
Canonical_SMILES	ON1C(C)(C)CC(CC1(C)C)N1C(=O)C=CC1=O
InChI	1/C13H19N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9H,7-8H2,1-4H3/q-1
InChI_3D	1S/C13H20N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h5-6,9,18H,7-8H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,1,2,5,6,7,3,4,8,9,14,15,17,18,16/E:(1,2,3,4)(5,6)(7,8)(10,11)(12,13)(16,17)/CRV:18-1/rA:37nCCCCCCCCCCCCCNNO-OOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5s6;s5;s6;s8;s8;s9;s9;s3s4s7;s8s9;s15;d3;d4;s1;s2;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:1.7278,-2.8468,0;2.4966,-2.205,0;.8825,-2.3126,0;2.1259,-1.2745,0;-.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;1.1236,-1.3417,0;0,2.0104,0;0,3.0104,0;-.0455,-2.6852,0;2.6591,-.4285,0;1.7607,-3.3457,0;2.9812,-2.3277,0;-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	ChEBI180675_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180675_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180675_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180675_s0.sdf