CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189166_s0_t1 (103419)

Formula C₁₃H₂₀O₄

MW 240.3

InChIKey RPKIWWMSEQKCNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.0466

PSA 60.44

MR 64.176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.16684

PM7_Total_Energy_ev -3048.70148

PM7_Electronic_Energy_ev -18844.47868

PM7_Dipole_Debye 4.69945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 292.92

PM7_COSMO_Volue_cubic_ang 305.98

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 9.191

PM7_Global_Hardness_ev 4.5955

PM7_Global_Softness_ev 0.2176041780002176

PM7_Chemical_Potential_ev -5.3795

PM7_Electronigativity_ev 5.3795

PM7_Back_Donation_Energy_ev -1.148875

PM7_Electrophilicity_ev 3.1486258568164507

OPENEYE_Name 1-[(2~{S},3~{R})-3-methyl-5-oxo-tetrahydrofuran-2-yl]octane-4,5-dione

SMILES C1(=O)CC(C(O1)CCCC(=O)C(=O)CCC)C

Canonical_SMILES CCCC(=O)C(=O)CCC[C@@H]1OC(=O)C[C@H]1C

InChI 1/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h9,12H,3-8H2,1-2H3

InChI_3D 1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h9,12H,3-8H2,1-2H3/t9-,12+/m1/s1

AuxInfo 1/0/N:9,8,11,3,12,2,10,5,6,13,4,7,1,17,15,14,16/rA:37cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s5;s6;s6;;s3s7;s9;s11;s4s12;d1;d4;s1s7;d13;s2;s2;s3;s3;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9518,0;2.8161,3.5483,0;2.3151,2.6828,0;3.317,4.4138,0;;1.0015,0,0;1.3133,.9518,0;2.7127,-.3666,0;4.3207,7.8768,0;1.8142,1.8173,0;3.8198,7.0113,0;3.3188,6.1458,0;2.8179,5.2803,0;-1.2577,1.2604,0;4.317,4.4127,0;.5008,1.5426,0;1.8179,5.2814,0;2.3833,3.7987,0;3.2488,3.2978,0;1.8824,2.9332,0;2.7479,2.4323,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;4.7534,7.6263,0;3.8879,8.1273,0;4.5711,8.3096,0;2.247,1.5668,0;1.3815,2.0678,0;3.387,7.2618,0;4.2525,6.7609,0;2.8861,6.3963,0;3.7516,5.8954,0;

Duplicates ChEBI189166_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t1.sdf

Formula	C₁₃H₂₀O₄
MW	240.3
InChIKey	RPKIWWMSEQKCNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.0466
PSA	60.44
MR	64.176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.16684
PM7_Total_Energy_ev	-3048.70148
PM7_Electronic_Energy_ev	-18844.47868
PM7_Dipole_Debye	4.69945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	292.92
PM7_COSMO_Volue_cubic_ang	305.98
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	9.191
PM7_Global_Hardness_ev	4.5955
PM7_Global_Softness_ev	0.2176041780002176
PM7_Chemical_Potential_ev	-5.3795
PM7_Electronigativity_ev	5.3795
PM7_Back_Donation_Energy_ev	-1.148875
PM7_Electrophilicity_ev	3.1486258568164507
OPENEYE_Name	1-[(2~{S},3~{R})-3-methyl-5-oxo-tetrahydrofuran-2-yl]octane-4,5-dione
SMILES	C1(=O)CC(C(O1)CCCC(=O)C(=O)CCC)C
Canonical_SMILES	CCCC(=O)C(=O)CCC[C@@H]1OC(=O)C[C@H]1C
InChI	1/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h9,12H,3-8H2,1-2H3
InChI_3D	1S/C13H20O4/c1-3-5-10(14)11(15)6-4-7-12-9(2)8-13(16)17-12/h9,12H,3-8H2,1-2H3/t9-,12+/m1/s1
AuxInfo	1/0/N:9,8,11,3,12,2,10,5,6,13,4,7,1,17,15,14,16/rA:37cCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1;s5;s6;s6;;s3s7;s9;s11;s4s12;d1;d4;s1s7;d13;s2;s2;s3;s3;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.3065,.9518,0;2.8161,3.5483,0;2.3151,2.6828,0;3.317,4.4138,0;;1.0015,0,0;1.3133,.9518,0;2.7127,-.3666,0;4.3207,7.8768,0;1.8142,1.8173,0;3.8198,7.0113,0;3.3188,6.1458,0;2.8179,5.2803,0;-1.2577,1.2604,0;4.317,4.4127,0;.5008,1.5426,0;1.8179,5.2814,0;2.3833,3.7987,0;3.2488,3.2978,0;1.8824,2.9332,0;2.7479,2.4323,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.8174,.1223,0;3.2016,-.4713,0;2.6079,-.8555,0;4.7534,7.6263,0;3.8879,8.1273,0;4.5711,8.3096,0;2.247,1.5668,0;1.3815,2.0678,0;3.387,7.2618,0;4.2525,6.7609,0;2.8861,6.3963,0;3.7516,5.8954,0;
Duplicates	ChEBI189166_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189166_s0_t1.sdf