CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4517 (1797)

Formula C₂₂H₃₂O₈

MW 424.49

InChIKey PHHROXLDZHUIGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 2.742

PSA 100.66

MR 107.115

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -335.87574

PM7_Total_Energy_ev -5496.82282

PM7_Electronic_Energy_ev -48455.98161

PM7_Dipole_Debye 6.41684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.458

PM7_LUMO_Energy_ev 0.452

PM7_COSMO_Area_square_ang 435.35

PM7_COSMO_Volue_cubic_ang 532.01

PM7_Electron_Affinity_ev -0.452

PM7_Ionization_Energy_ev 9.458

PM7_Energy_Gap_ev 9.91

PM7_Global_Hardness_ev 4.955

PM7_Global_Softness_ev 0.20181634712411706

PM7_Chemical_Potential_ev -4.503

PM7_Electronigativity_ev 4.503

PM7_Back_Donation_Energy_ev -1.23875

PM7_Electrophilicity_ev 2.0461159434914227

OPENEYE_Name [(1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-1-(3-methylbutanoyloxy)spiro[4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

SMILES C1=C(C2CC(C3(C2C(O1)OC(=O)CC(C)C)CO3)OC(=O)C)COC(=O)CC(C)C

Canonical_SMILES CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C

InChI 1/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3

InChI_3D 1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1

AuxInfo 1/0/N:16,17,14,15,13,20,19,6,18,1,7,22,21,3,2,8,10,5,4,9,11,12,23,25,24,30,26,27,28,29/E:(1,2)(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2s6;s8;s6;s9;s7s9s10;s3;;;;;s2;s4;s5;s14s15s19;s16s17s20;d3;d4;d5;s1s11;s7s12;s3s10;s4s11;s5s18;s1;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.5,.866,0;-1.6491,4.3635,0;3.2057,1.1668,0;-3.75,1.7321,0;-.309,2.6831,0;1.9781,3.4263,0;0,1.7321,0;1,1.7321,0;.5,3.2709,0;1.5,.866,0;1.309,2.6831,0;-2.3183,5.1066,0;4.095,3.2184,0;5.5039,3.0952,0;-5.75,2.7321,0;-6.75,1.7321,0;-2.25,.866,0;3.9718,1.8096,0;-4.75,1.7321,0;4.7378,2.4524,0;-5.75,1.7321,0;-1.9581,3.4124,0;3.3794,.182,0;-3.25,2.5981,0;1,0,0;2.2872,2.4752,0;-.671,4.5714,0;2.266,1.5088,0;-3.25,.866,0;-.25,-.433,0;-.7658,2.4797,0;-.559,3.1161,0;1.6703,3.8203,0;2.4196,3.661,0;-.4973,1.7843,0;.75,1.299,0;.8346,3.6425,0;1.883,.5446,0;-1.9467,5.4412,0;-2.6898,4.7721,0;-2.6528,5.4782,0;3.712,2.897,0;4.4781,3.5398,0;3.7736,3.6014,0;5.1825,3.4782,0;5.8253,2.7121,0;5.8869,3.4165,0;-5.25,2.7321,0;-6.25,2.7321,0;-5.75,3.2321,0;-6.75,2.2321,0;-6.75,1.2321,0;-7.25,1.7321,0;-2.25,1.366,0;-2.25,.366,0;3.6504,2.1926,0;4.2932,1.4266,0;-4.75,2.2321,0;-4.75,1.2321,0;5.0592,2.0693,0;-5.75,1.2321,0;

Duplicates ChEBI4517

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4517.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4517.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4517.sdf

Formula	C₂₂H₃₂O₈
MW	424.49
InChIKey	PHHROXLDZHUIGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	2.742
PSA	100.66
MR	107.115
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-335.87574
PM7_Total_Energy_ev	-5496.82282
PM7_Electronic_Energy_ev	-48455.98161
PM7_Dipole_Debye	6.41684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.458
PM7_LUMO_Energy_ev	0.452
PM7_COSMO_Area_square_ang	435.35
PM7_COSMO_Volue_cubic_ang	532.01
PM7_Electron_Affinity_ev	-0.452
PM7_Ionization_Energy_ev	9.458
PM7_Energy_Gap_ev	9.91
PM7_Global_Hardness_ev	4.955
PM7_Global_Softness_ev	0.20181634712411706
PM7_Chemical_Potential_ev	-4.503
PM7_Electronigativity_ev	4.503
PM7_Back_Donation_Energy_ev	-1.23875
PM7_Electrophilicity_ev	2.0461159434914227
OPENEYE_Name	[(1~{S},4~{a}~{S},6~{S},7~{R},7~{a}~{S})-6-acetoxy-1-(3-methylbutanoyloxy)spiro[4~{a},5,6,7~{a}-tetrahydro-1~{H}-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
SMILES	C1=C(C2CC(C3(C2C(O1)OC(=O)CC(C)C)CO3)OC(=O)C)COC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]12CO1)OC(=O)C)OC(=O)CC(C)C)C
InChI	1/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3
InChI_3D	1S/C22H32O8/c1-12(2)6-18(24)26-9-15-10-27-21(30-19(25)7-13(3)4)20-16(15)8-17(29-14(5)23)22(20)11-28-22/h10,12-13,16-17,20-21H,6-9,11H2,1-5H3/t16-,17+,20-,21+,22-/m1/s1
AuxInfo	1/0/N:16,17,14,15,13,20,19,6,18,1,7,22,21,3,2,8,10,5,4,9,11,12,23,25,24,30,26,27,28,29/E:(1,2)(3,4)/rA:62cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;s2s6;s8;s6;s9;s7s9s10;s3;;;;;s2;s4;s5;s14s15s19;s16s17s20;d3;d4;d5;s1s11;s7s12;s3s10;s4s11;s5s18;s1;s6;s6;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;-.5,.866,0;-1.6491,4.3635,0;3.2057,1.1668,0;-3.75,1.7321,0;-.309,2.6831,0;1.9781,3.4263,0;0,1.7321,0;1,1.7321,0;.5,3.2709,0;1.5,.866,0;1.309,2.6831,0;-2.3183,5.1066,0;4.095,3.2184,0;5.5039,3.0952,0;-5.75,2.7321,0;-6.75,1.7321,0;-2.25,.866,0;3.9718,1.8096,0;-4.75,1.7321,0;4.7378,2.4524,0;-5.75,1.7321,0;-1.9581,3.4124,0;3.3794,.182,0;-3.25,2.5981,0;1,0,0;2.2872,2.4752,0;-.671,4.5714,0;2.266,1.5088,0;-3.25,.866,0;-.25,-.433,0;-.7658,2.4797,0;-.559,3.1161,0;1.6703,3.8203,0;2.4196,3.661,0;-.4973,1.7843,0;.75,1.299,0;.8346,3.6425,0;1.883,.5446,0;-1.9467,5.4412,0;-2.6898,4.7721,0;-2.6528,5.4782,0;3.712,2.897,0;4.4781,3.5398,0;3.7736,3.6014,0;5.1825,3.4782,0;5.8253,2.7121,0;5.8869,3.4165,0;-5.25,2.7321,0;-6.25,2.7321,0;-5.75,3.2321,0;-6.75,2.2321,0;-6.75,1.2321,0;-7.25,1.7321,0;-2.25,1.366,0;-2.25,.366,0;3.6504,2.1926,0;4.2932,1.4266,0;-4.75,2.2321,0;-4.75,1.2321,0;5.0592,2.0693,0;-5.75,1.2321,0;
Duplicates	ChEBI4517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4517.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4517.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4517.sdf