CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183279_s0 (98103)

Formula C₉H₁₂N₂O₅

MW 228.2

InChIKey OFZDFXKKNJOCHZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP -0.83162

PSA 88.86

MR 53.516

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.82169

PM7_Total_Energy_ev -3114.0285

PM7_Electronic_Energy_ev -18985.40437

PM7_Dipole_Debye 6.28849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.725

PM7_LUMO_Energy_ev -0.036

PM7_COSMO_Area_square_ang 240.88

PM7_COSMO_Volue_cubic_ang 262

PM7_Electron_Affinity_ev 0.036

PM7_Ionization_Energy_ev 9.725

PM7_Energy_Gap_ev 9.689

PM7_Global_Hardness_ev 4.8445

PM7_Global_Softness_ev 0.20641965115078956

PM7_Chemical_Potential_ev -4.8805

PM7_Electronigativity_ev 4.8805

PM7_Back_Donation_Energy_ev -1.211125

PM7_Electrophilicity_ev 2.4583837599339455

OPENEYE_Name dimethyl (2~{R},5~{S})-5-cyano-2-methyl-isoxazolidine-3,3-dicarboxylate

SMILES C(#N)C1CC(N(O1)C)(C(=O)OC)C(=O)OC

Canonical_SMILES COC(=O)C1(C[C@H](ON1C)C#N)C(=O)OC

InChI 1/C9H12N2O5/c1-11-9(7(12)14-2,8(13)15-3)4-6(5-10)16-11/h6H,4H2,1-3H3

InChI_3D 1S/C9H12N2O5/c1-11-9(7(12)14-2,8(13)15-3)4-6(5-10)16-11/h6H,4H2,1-3H3/t6-/m0/s1

AuxInfo 1/0/N:7,8,9,4,1,5,2,3,6,10,11,12,13,15,16,14/E:(2,3)(7,8)(12,13)(14,15)/rA:28cCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;;;;t1;s6s7;d2;d3;s5s11;s2s8;s3s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-1.9056,.241,0;2.7127,-.3666,0;.8172,-1.7403,0;;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;4.3608,.166,0;1.5204,-3.3231,0;-2.8194,-.1652,0;1.3133,.9518,0;3.0202,-1.3182,0;-.0967,-2.1463,0;.5008,1.5426,0;3.383,.3755,0;1.6257,-2.3287,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;4.4656,.6549,0;4.2561,-.3229,0;4.8497,.0612,0;2.0176,-3.3758,0;1.0232,-3.2705,0;1.4677,-3.8204,0;

Duplicates ChEBI183279_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183279_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183279_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183279_s0.sdf

Formula	C₉H₁₂N₂O₅
MW	228.2
InChIKey	OFZDFXKKNJOCHZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	-0.83162
PSA	88.86
MR	53.516
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.82169
PM7_Total_Energy_ev	-3114.0285
PM7_Electronic_Energy_ev	-18985.40437
PM7_Dipole_Debye	6.28849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.725
PM7_LUMO_Energy_ev	-0.036
PM7_COSMO_Area_square_ang	240.88
PM7_COSMO_Volue_cubic_ang	262
PM7_Electron_Affinity_ev	0.036
PM7_Ionization_Energy_ev	9.725
PM7_Energy_Gap_ev	9.689
PM7_Global_Hardness_ev	4.8445
PM7_Global_Softness_ev	0.20641965115078956
PM7_Chemical_Potential_ev	-4.8805
PM7_Electronigativity_ev	4.8805
PM7_Back_Donation_Energy_ev	-1.211125
PM7_Electrophilicity_ev	2.4583837599339455
OPENEYE_Name	dimethyl (2~{R},5~{S})-5-cyano-2-methyl-isoxazolidine-3,3-dicarboxylate
SMILES	C(#N)C1CC(N(O1)C)(C(=O)OC)C(=O)OC
Canonical_SMILES	COC(=O)C1(C[C@H](ON1C)C#N)C(=O)OC
InChI	1/C9H12N2O5/c1-11-9(7(12)14-2,8(13)15-3)4-6(5-10)16-11/h6H,4H2,1-3H3
InChI_3D	1S/C9H12N2O5/c1-11-9(7(12)14-2,8(13)15-3)4-6(5-10)16-11/h6H,4H2,1-3H3/t6-/m0/s1
AuxInfo	1/0/N:7,8,9,4,1,5,2,3,6,10,11,12,13,15,16,14/E:(2,3)(7,8)(12,13)(14,15)/rA:28cCCCCCCCCCNNOOOOOHHHHHHHHHHHH/rB:;;;s1s4;s2s3s4;;;;t1;s6s7;d2;d3;s5s11;s2s8;s3s9;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-1.9056,.241,0;2.7127,-.3666,0;.8172,-1.7403,0;;-.3065,.9518,0;1.0015,0,0;2.2648,1.2595,0;4.3608,.166,0;1.5204,-3.3231,0;-2.8194,-.1652,0;1.3133,.9518,0;3.0202,-1.3182,0;-.0967,-2.1463,0;.5008,1.5426,0;3.383,.3755,0;1.6257,-2.3287,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;4.4656,.6549,0;4.2561,-.3229,0;4.8497,.0612,0;2.0176,-3.3758,0;1.0232,-3.2705,0;1.4677,-3.8204,0;
Duplicates	ChEBI183279_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183279_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183279_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183279_s0.sdf