CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181086_s0 (96779)

Formula C₁₆H₂₄O₅

MW 296.36

InChIKey NESRXFGQJARQNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.16

logP 1.3782

PSA 71.59

MR 76.9408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.63898

PM7_Total_Energy_ev -3763.22915

PM7_Electronic_Energy_ev -29563.58978

PM7_Dipole_Debye 3.27212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev 0.442

PM7_COSMO_Area_square_ang 298.98

PM7_COSMO_Volue_cubic_ang 379.37

PM7_Electron_Affinity_ev -0.442

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 9.916

PM7_Global_Hardness_ev 4.958

PM7_Global_Softness_ev 0.20169423154497781

PM7_Chemical_Potential_ev -4.516

PM7_Electronigativity_ev 4.516

PM7_Back_Donation_Energy_ev -1.2395

PM7_Electrophilicity_ev 2.0567018959257766

OPENEYE_Name (3~{R},4~{S},5~{R})-4-hydroxy-5-methoxy-4-[(2~{S},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)O

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

InChI 1/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3

InChI_3D 1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12-,13+,14+,15-,16-/m1/s1

AuxInfo 1/0/N:12,13,14,15,2,16,4,5,6,3,1,8,7,11,9,10,17,20,21,18,19/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;;s1;;s5s6;s7s9;s8s10;s3;s3;s11;;s2s8;d1;s6s9;s8s11;s10;s7s15;s2;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:;-1.2016,4.5202,0;-1.3754,5.505,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;.5056,.8716,0;1.3828,3.5801,0;2.0112,0,0;1.5112,.8716,0;1.2089,2.5953,0;-2.3151,5.8469,0;-.6094,6.1479,0;.2089,2.5959,0;-1.3729,1.5582,0;-.2618,4.1783,0;-1,-.0014,0;2.8852,-.4982,0;2.1508,2.9367,0;3.1568,1.4671,0;-.4336,1.2149,0;-1.5845,4.1988,0;.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;1.6325,4.0132,0;-2.1442,6.3167,0;-2.486,5.377,0;-2.785,6.0178,0;-.9309,6.5309,0;-.288,5.7649,0;-.2264,6.4694,0;.2086,2.0959,0;.2092,3.0959,0;-.2911,2.5961,0;-1.2012,2.0278,0;-1.5445,1.0886,0;-1.8425,1.7299,0;-.0909,4.6482,0;-.4327,3.7085,0;3.2445,1.9593,0;

Duplicates ChEBI181086_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181086_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181086_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181086_s0.sdf

Formula	C₁₆H₂₄O₅
MW	296.36
InChIKey	NESRXFGQJARQNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.16
logP	1.3782
PSA	71.59
MR	76.9408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.63898
PM7_Total_Energy_ev	-3763.22915
PM7_Electronic_Energy_ev	-29563.58978
PM7_Dipole_Debye	3.27212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	0.442
PM7_COSMO_Area_square_ang	298.98
PM7_COSMO_Volue_cubic_ang	379.37
PM7_Electron_Affinity_ev	-0.442
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	9.916
PM7_Global_Hardness_ev	4.958
PM7_Global_Softness_ev	0.20169423154497781
PM7_Chemical_Potential_ev	-4.516
PM7_Electronigativity_ev	4.516
PM7_Back_Donation_Energy_ev	-1.2395
PM7_Electrophilicity_ev	2.0567018959257766
OPENEYE_Name	(3~{R},4~{S},5~{R})-4-hydroxy-5-methoxy-4-[(2~{S},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)O
Canonical_SMILES	CO[C@H]1C(=O)CC[C@]2([C@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2
InChI	1/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3
InChI_3D	1S/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12-,13+,14+,15-,16-/m1/s1
AuxInfo	1/0/N:12,13,14,15,2,16,4,5,6,3,1,8,7,11,9,10,17,20,21,18,19/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;;s1;;s5s6;s7s9;s8s10;s3;s3;s11;;s2s8;d1;s6s9;s8s11;s10;s7s15;s2;s4;s4;s5;s5;s6;s6;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;/rC:;-1.2016,4.5202,0;-1.3754,5.505,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;.5056,.8716,0;1.3828,3.5801,0;2.0112,0,0;1.5112,.8716,0;1.2089,2.5953,0;-2.3151,5.8469,0;-.6094,6.1479,0;.2089,2.5959,0;-1.3729,1.5582,0;-.2618,4.1783,0;-1,-.0014,0;2.8852,-.4982,0;2.1508,2.9367,0;3.1568,1.4671,0;-.4336,1.2149,0;-1.5845,4.1988,0;.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;1.6325,4.0132,0;-2.1442,6.3167,0;-2.486,5.377,0;-2.785,6.0178,0;-.9309,6.5309,0;-.288,5.7649,0;-.2264,6.4694,0;.2086,2.0959,0;.2092,3.0959,0;-.2911,2.5961,0;-1.2012,2.0278,0;-1.5445,1.0886,0;-1.8425,1.7299,0;-.0909,4.6482,0;-.4327,3.7085,0;3.2445,1.9593,0;
Duplicates	ChEBI181086_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181086_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181086_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181086_s0.sdf