CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2521_s0 (639)

Formula C₂₅H₃₄O₉

MW 478.54

InChIKey GCIFFNDSOLTCAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 0.734

PSA 139.59

MR 118.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -365.76157

PM7_Total_Energy_ev -6187.07677

PM7_Electronic_Energy_ev -62871.64404

PM7_Dipole_Debye 5.77378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.786

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 414.24

PM7_COSMO_Volue_cubic_ang 553.21

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 9.786

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 3.211691937661753

OPENEYE_Name [(1~{R},4~{S},5~{R},6~{R},7~{S},8~{R},11~{R},13~{S},17~{S},18~{R},19~{S})-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl] (2~{R})-2-methylbutanoate

SMILES C1=C(C2CC3C45COC(C4C2(C(C1=O)O)C)(C(C(C5C(C(=O)O3)OC(=O)C(C)CC)C)O)O)C

Canonical_SMILES CC[C@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@@]34[C@@H]1[C@@H](C)[C@@H](O)[C@]([C@H]4[C@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C

InChI 1/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3

InChI_3D 1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10-,12-,13+,15-,16-,17-,18-,19-,22+,23+,24-,25-/m1/s1

AuxInfo 1/0/N:22,23,19,20,21,24,1,6,7,25,2,13,8,3,14,11,10,15,9,5,4,12,17,16,18,26,32,31,28,27,33,30,29,34/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2s6;s3;s4;s10;;s11;s6;s13;s7s11s12s14;s8s9s12;s12s15;s2;s13;s17;;;s22;s5s23s24;d3;d4;d5;s4s14;s7s18;s9;s15;s18;s5s10;s1;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s31;s32;s33;/rC:;-.5,.866,0;1,0,0;-.5074,4.8275,0;.4309,7.446,0;-.5,2.5981,0;1.6691,4.2072,0;0,1.7321,0;1.5,.866,0;.4708,5.0354,0;1.1399,4.2923,0;1.5,2.5981,0;2.118,4.5002,0;0,3.4641,0;2.7872,3.757,0;1,3.4641,0;1,1.7321,0;2.4781,2.806,0;-1.5,.866,0;1.4625,6.1228,0;.5,.866,0;1.9106,9.1224,0;-.8709,7.9986,0;.9834,8.7478,0;.0562,8.3732,0;1.5,-.866,0;-1.1765,5.5707,0;1.4211,7.3068,0;-.8164,3.8765,0;2.5827,3.8005,0;2.266,.2232,0;3.8646,5.1361,0;3.1473,2.0628,0;-.1848,6.658,0;-.25,-.433,0;-.883,2.2767,0;-.883,2.9195,0;1.2646,4.5011,0;1.9191,4.6403,0;.25,2.1651,0;1.883,1.1874,0;.8948,5.3004,0;.9854,3.8167,0;1.7939,2.1936,0;2.5421,4.7651,0;.25,3.8971,0;3.2286,3.5223,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;1.9261,6.3101,0;1.2752,6.5864,0;.9989,5.9355,0;.933,.616,0;.067,1.116,0;.25,.433,0;2.0979,8.6588,0;1.7233,9.586,0;2.3742,9.3097,0;-1.0582,8.4622,0;-.6836,7.535,0;-1.3345,7.8113,0;.7961,9.2114,0;1.1707,8.2842,0;-.1311,8.8368,0;2.7359,.3942,0;4.3597,5.0665,0;3.6364,2.1668,0;

Duplicates ChEBI2521_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2521_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2521_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2521_s0.sdf

Formula	C₂₅H₃₄O₉
MW	478.54
InChIKey	GCIFFNDSOLTCAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	0.734
PSA	139.59
MR	118.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-365.76157
PM7_Total_Energy_ev	-6187.07677
PM7_Electronic_Energy_ev	-62871.64404
PM7_Dipole_Debye	5.77378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.786
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	414.24
PM7_COSMO_Volue_cubic_ang	553.21
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	9.786
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	3.211691937661753
OPENEYE_Name	[(1~{R},4~{S},5~{R},6~{R},7~{S},8~{R},11~{R},13~{S},17~{S},18~{R},19~{S})-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-en-8-yl] (2~{R})-2-methylbutanoate
SMILES	C1=C(C2CC3C45COC(C4C2(C(C1=O)O)C)(C(C(C5C(C(=O)O3)OC(=O)C(C)CC)C)O)O)C
Canonical_SMILES	CC[C@H](C(=O)O[C@H]1C(=O)O[C@H]2[C@@]34[C@@H]1[C@@H](C)[C@@H](O)[C@]([C@H]4[C@]1([C@@H](C2)C(=CC(=O)[C@H]1O)C)C)(OC3)O)C
InChI	1/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3
InChI_3D	1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3/t10-,12-,13+,15-,16-,17-,18-,19-,22+,23+,24-,25-/m1/s1
AuxInfo	1/0/N:22,23,19,20,21,24,1,6,7,25,2,13,8,3,14,11,10,15,9,5,4,12,17,16,18,26,32,31,28,27,33,30,29,34/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2s6;s3;s4;s10;;s11;s6;s13;s7s11s12s14;s8s9s12;s12s15;s2;s13;s17;;;s22;s5s23s24;d3;d4;d5;s4s14;s7s18;s9;s15;s18;s5s10;s1;s6;s6;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s31;s32;s33;/rC:;-.5,.866,0;1,0,0;-.5074,4.8275,0;.4309,7.446,0;-.5,2.5981,0;1.6691,4.2072,0;0,1.7321,0;1.5,.866,0;.4708,5.0354,0;1.1399,4.2923,0;1.5,2.5981,0;2.118,4.5002,0;0,3.4641,0;2.7872,3.757,0;1,3.4641,0;1,1.7321,0;2.4781,2.806,0;-1.5,.866,0;1.4625,6.1228,0;.5,.866,0;1.9106,9.1224,0;-.8709,7.9986,0;.9834,8.7478,0;.0562,8.3732,0;1.5,-.866,0;-1.1765,5.5707,0;1.4211,7.3068,0;-.8164,3.8765,0;2.5827,3.8005,0;2.266,.2232,0;3.8646,5.1361,0;3.1473,2.0628,0;-.1848,6.658,0;-.25,-.433,0;-.883,2.2767,0;-.883,2.9195,0;1.2646,4.5011,0;1.9191,4.6403,0;.25,2.1651,0;1.883,1.1874,0;.8948,5.3004,0;.9854,3.8167,0;1.7939,2.1936,0;2.5421,4.7651,0;.25,3.8971,0;3.2286,3.5223,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;1.9261,6.3101,0;1.2752,6.5864,0;.9989,5.9355,0;.933,.616,0;.067,1.116,0;.25,.433,0;2.0979,8.6588,0;1.7233,9.586,0;2.3742,9.3097,0;-1.0582,8.4622,0;-.6836,7.535,0;-1.3345,7.8113,0;.7961,9.2114,0;1.1707,8.2842,0;-.1311,8.8368,0;2.7359,.3942,0;4.3597,5.0665,0;3.6364,2.1668,0;
Duplicates	ChEBI2521_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2521_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2521_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2521_s0.sdf