CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193165 (106550)

Formula C₁₆H₂₄O₄

MW 280.36

InChIKey RKYFKXLMWVUYJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 2.2633

PSA 51.36

MR 75.741

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.6358

PM7_Total_Energy_ev -3468.01184

PM7_Electronic_Energy_ev -25910.14624

PM7_Dipole_Debye 3.58893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev 0.565

PM7_COSMO_Area_square_ang 313.3

PM7_COSMO_Volue_cubic_ang 368.01

PM7_Electron_Affinity_ev -0.565

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 9.893

PM7_Global_Hardness_ev 4.9465

PM7_Global_Softness_ev 0.20216314565854646

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -1.236625

PM7_Electrophilicity_ev 1.9405177650864247

OPENEYE_Name (3~{R},4~{S},5~{S})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

SMILES C1(=O)CCC2(CO2)C(C1OC)C3(C(O3)CC=C(C)C)C

Canonical_SMILES CO[C@@H]1C(=O)CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2

InChI 1/C16H24O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,12-14H,6-9H2,1-4H3

InChI_3D 1S/C16H24O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,12-14H,6-9H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1

AuxInfo 1/0/N:12,13,14,15,2,16,4,5,6,3,1,9,7,8,11,10,17,20,18,19/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;;s1;s7;;s5s6s8;s8s9;s3;s3;s11;;s2s9;d1;s6s10;s9s11;s7s15;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;2.8205,5.2256,0;3.7595,4.8817,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;.5056,.8716,0;1.5112,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;4.5268,5.5229,0;3.9312,3.8965,0;2.149,2.9361,0;-1.3729,1.5582,0;2.0532,4.5843,0;-1,-.0014,0;2.8852,-.4982,0;.207,2.5959,0;-.4336,1.2149,0;2.7347,5.7181,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;.5928,1.3639,0;1.9814,1.0417,0;.3281,3.7844,0;4.8475,5.1392,0;4.2062,5.9066,0;4.9105,5.8435,0;3.4386,3.8107,0;4.4238,3.9823,0;4.017,3.4039,0;2.3194,2.466,0;1.9786,3.4062,0;2.6191,3.1065,0;-1.2012,2.0278,0;-1.5445,1.0886,0;-1.8425,1.7299,0;2.3738,4.2007,0;1.7326,4.968,0;

Duplicates ChEBI193165

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193165.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193165.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193165.sdf

Formula	C₁₆H₂₄O₄
MW	280.36
InChIKey	RKYFKXLMWVUYJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	2.2633
PSA	51.36
MR	75.741
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.6358
PM7_Total_Energy_ev	-3468.01184
PM7_Electronic_Energy_ev	-25910.14624
PM7_Dipole_Debye	3.58893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	0.565
PM7_COSMO_Area_square_ang	313.3
PM7_COSMO_Volue_cubic_ang	368.01
PM7_Electron_Affinity_ev	-0.565
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	9.893
PM7_Global_Hardness_ev	4.9465
PM7_Global_Softness_ev	0.20216314565854646
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-1.236625
PM7_Electrophilicity_ev	1.9405177650864247
OPENEYE_Name	(3~{R},4~{S},5~{S})-5-methoxy-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILES	C1(=O)CCC2(CO2)C(C1OC)C3(C(O3)CC=C(C)C)C
Canonical_SMILES	CO[C@@H]1C(=O)CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2
InChI	1/C16H24O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,12-14H,6-9H2,1-4H3
InChI_3D	1S/C16H24O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,12-14H,6-9H2,1-4H3/t12-,13-,14-,15+,16+/m1/s1
AuxInfo	1/0/N:12,13,14,15,2,16,4,5,6,3,1,9,7,8,11,10,17,20,18,19/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;;s1;s7;;s5s6s8;s8s9;s3;s3;s11;;s2s9;d1;s6s10;s9s11;s7s15;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;/rC:;2.8205,5.2256,0;3.7595,4.8817,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;.5056,.8716,0;1.5112,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;4.5268,5.5229,0;3.9312,3.8965,0;2.149,2.9361,0;-1.3729,1.5582,0;2.0532,4.5843,0;-1,-.0014,0;2.8852,-.4982,0;.207,2.5959,0;-.4336,1.2149,0;2.7347,5.7181,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;.5928,1.3639,0;1.9814,1.0417,0;.3281,3.7844,0;4.8475,5.1392,0;4.2062,5.9066,0;4.9105,5.8435,0;3.4386,3.8107,0;4.4238,3.9823,0;4.017,3.4039,0;2.3194,2.466,0;1.9786,3.4062,0;2.6191,3.1065,0;-1.2012,2.0278,0;-1.5445,1.0886,0;-1.8425,1.7299,0;2.3738,4.2007,0;1.7326,4.968,0;
Duplicates	ChEBI193165
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193165.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193165.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193165.sdf