CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187890_s0 (102275)

Formula C₁₂H₁₇N₂O₃

MW 237.28

InChIKey WEMRDDLPQQQGDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

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 0.21

logP 0.8079

PSA 60.85

MR 69.9235

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.0466

PM7_Total_Energy_ev -2958.85262

PM7_Electronic_Energy_ev -20421.06466

PM7_Dipole_Debye 8.87604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.295

PM7_LUMO_Energy_ev 1.23

PM7_COSMO_Area_square_ang 248.98

PM7_COSMO_Volue_cubic_ang 295.79

PM7_Electron_Affinity_ev -1.23

PM7_Ionization_Energy_ev 1.295

PM7_Energy_Gap_ev 2.525

PM7_Global_Hardness_ev 1.2625

PM7_Global_Softness_ev 0.7920792079207921

PM7_Chemical_Potential_ev -0.0325

PM7_Electronigativity_ev 0.0325

PM7_Back_Donation_Energy_ev -0.315625

PM7_Electrophilicity_ev 0.0004183168316831683

OPENEYE_Name 1-[(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidin-3-yl]pyrrole-2,5-dione

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

Canonical_SMILES ON1C(C)(C)C[C@@H](C1(C)C)N1C(=O)C=CC1=O

InChI 1/C12H17N2O3/c1-11(2)7-8(12(3,4)14(11)17)13-9(15)5-6-10(13)16/h5-6,8H,7H2,1-4H3/q-1

InChI_3D 1S/C12H18N2O3/c1-11(2)7-8(12(3,4)14(11)17)13-9(15)5-6-10(13)16/h5-6,8,17H,7H2,1-4H3/t8-/m0/s1

AuxInfo 1/0/N:9,10,11,12,1,2,5,6,3,4,7,8,13,14,16,17,15/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:17-1/rA:34cCCCCCCCCCCCCNNO-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;s6;s7;s7;s8;s8;s3s4s6;s7s8;s14;d3;d4;s1;s2;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4954,2.4386,0;.4993,2.5426,0;1.899,3.3535,0;.288,3.5216,0;3.4157,2.4805,0;2.4874,4.1621,0;-.1204,4.4344,0;-1.3751,2.9767,0;.5008,1.5426,0;1.1574,4.0249,0;1.2627,5.0193,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;1.3922,1.9494,0;1.9713,2.2853,0;.0021,2.4892,0;3.6651,2.9138,0;3.1663,2.0471,0;3.8491,2.2311,0;2.0831,4.4563,0;2.7815,4.5664,0;2.8917,3.8679,0;-.5768,4.2303,0;.336,4.6386,0;-.3246,4.8908,0;-1.5307,3.4519,0;-1.2194,2.5016,0;-1.8502,2.8211,0;

Duplicates ChEBI187890_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187890_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187890_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187890_s0.sdf

Formula	C₁₂H₁₇N₂O₃
MW	237.28
InChIKey	WEMRDDLPQQQGDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
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	0.21
logP	0.8079
PSA	60.85
MR	69.9235
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.0466
PM7_Total_Energy_ev	-2958.85262
PM7_Electronic_Energy_ev	-20421.06466
PM7_Dipole_Debye	8.87604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.295
PM7_LUMO_Energy_ev	1.23
PM7_COSMO_Area_square_ang	248.98
PM7_COSMO_Volue_cubic_ang	295.79
PM7_Electron_Affinity_ev	-1.23
PM7_Ionization_Energy_ev	1.295
PM7_Energy_Gap_ev	2.525
PM7_Global_Hardness_ev	1.2625
PM7_Global_Softness_ev	0.7920792079207921
PM7_Chemical_Potential_ev	-0.0325
PM7_Electronigativity_ev	0.0325
PM7_Back_Donation_Energy_ev	-0.315625
PM7_Electrophilicity_ev	0.0004183168316831683
OPENEYE_Name	1-[(3~{S})-2,2,5,5-tetramethyl-1-oxido-pyrrolidin-3-yl]pyrrole-2,5-dione
SMILES	C1=CC(=O)N(C1=O)C2CC(N(C2(C)C)[O-])(C)C
Canonical_SMILES	ON1C(C)(C)C[C@@H](C1(C)C)N1C(=O)C=CC1=O
InChI	1/C12H17N2O3/c1-11(2)7-8(12(3,4)14(11)17)13-9(15)5-6-10(13)16/h5-6,8H,7H2,1-4H3/q-1
InChI_3D	1S/C12H18N2O3/c1-11(2)7-8(12(3,4)14(11)17)13-9(15)5-6-10(13)16/h5-6,8,17H,7H2,1-4H3/t8-/m0/s1
AuxInfo	1/0/N:9,10,11,12,1,2,5,6,3,4,7,8,13,14,16,17,15/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:17-1/rA:34cCCCCCCCCCCCCNNO-OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;s6;s7;s7;s8;s8;s3s4s6;s7s8;s14;d3;d4;s1;s2;s5;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.4954,2.4386,0;.4993,2.5426,0;1.899,3.3535,0;.288,3.5216,0;3.4157,2.4805,0;2.4874,4.1621,0;-.1204,4.4344,0;-1.3751,2.9767,0;.5008,1.5426,0;1.1574,4.0249,0;1.2627,5.0193,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.2944,-.4041,0;1.2949,-.4049,0;1.3922,1.9494,0;1.9713,2.2853,0;.0021,2.4892,0;3.6651,2.9138,0;3.1663,2.0471,0;3.8491,2.2311,0;2.0831,4.4563,0;2.7815,4.5664,0;2.8917,3.8679,0;-.5768,4.2303,0;.336,4.6386,0;-.3246,4.8908,0;-1.5307,3.4519,0;-1.2194,2.5016,0;-1.8502,2.8211,0;
Duplicates	ChEBI187890_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187890_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187890_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187890_s0.sdf