CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3460 (1279)

Formula C₂₅H₃₄O₉

MW 478.54

InChIKey XYGCQTNZODZWCL-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 1

Chiral_Centers 11

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 0.45

logP 0.734

PSA 139.59

MR 118.103

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.22658

PM7_Total_Energy_ev -6187.71532

PM7_Electronic_Energy_ev -62787.95789

PM7_Dipole_Debye 6.48363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.387

PM7_COSMO_Area_square_ang 416.57

PM7_COSMO_Volue_cubic_ang 555.06

PM7_Electron_Affinity_ev 0.387

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.593

PM7_Global_Hardness_ev 4.7965

PM7_Global_Softness_ev 0.20848535390388825

PM7_Chemical_Potential_ev -5.1835

PM7_Electronigativity_ev 5.1835

PM7_Back_Donation_Energy_ev -1.199125

PM7_Electrophilicity_ev 2.800862321484416

OPENEYE_Name [(1~{S},4~{R},5~{R},6~{R},7~{S},8~{R},11~{R},13~{S},17~{S},18~{S},19~{R})-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] 3-methylbutanoate

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

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

InChI_3D 1S/C25H34O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)25(31)22-23(5)13(11(3)7-14(26)20(23)29)8-15(33-21(18)30)24(17,22)9-32-25/h7,10,12-13,15,17-20,22,28-29,31H,6,8-9H2,1-5H3/t12-,13+,15-,17-,18-,19-,20-,22-,23-,24+,25+/m1/s1

AuxInfo 1/0/N:22,23,19,20,21,24,1,6,7,25,2,13,8,3,14,5,11,10,15,9,4,12,17,16,18,26,28,32,31,27,33,30,29,34/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2s6;s3;s4;s10;;s11;s6;s13;s7s11s12s14;s8s9s12;s12s15;s2;s13;s17;;;s5;s22s23s24;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;.6088,9.675,0;-.693,10.2276,0;.0562,8.3732,0;-.3184,9.3004,0;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;.7961,9.2114,0;.4215,10.1386,0;1.0724,9.8623,0;-.2294,10.4149,0;-1.1566,10.0403,0;-.8803,10.6911,0;-.4073,8.1859,0;.5198,8.5605,0;-.782,9.1131,0;2.7359,.3942,0;4.3597,5.0665,0;3.6364,2.1668,0;

Duplicates ChEBI3460

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3460.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3460.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3460.sdf

Formula	C₂₅H₃₄O₉
MW	478.54
InChIKey	XYGCQTNZODZWCL-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	1
Chiral_Centers	11
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	0.45
logP	0.734
PSA	139.59
MR	118.103
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.22658
PM7_Total_Energy_ev	-6187.71532
PM7_Electronic_Energy_ev	-62787.95789
PM7_Dipole_Debye	6.48363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.387
PM7_COSMO_Area_square_ang	416.57
PM7_COSMO_Volue_cubic_ang	555.06
PM7_Electron_Affinity_ev	0.387
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.593
PM7_Global_Hardness_ev	4.7965
PM7_Global_Softness_ev	0.20848535390388825
PM7_Chemical_Potential_ev	-5.1835
PM7_Electronigativity_ev	5.1835
PM7_Back_Donation_Energy_ev	-1.199125
PM7_Electrophilicity_ev	2.800862321484416
OPENEYE_Name	[(1~{S},4~{R},5~{R},6~{R},7~{S},8~{R},11~{R},13~{S},17~{S},18~{S},19~{R})-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] 3-methylbutanoate
SMILES	C1=C(C2CC3C45COC(C4C2(C(C1=O)O)C)(C(C(C5C(C(=O)O3)OC(=O)CC(C)C)C)O)O)C
Canonical_SMILES	CC(CC(=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/c1-10(2)6-16(27)34-18-17-12(4)19(28)25(31)22-23(5)13(11(3)7-14(26)20(23)29)8-15(33-21(18)30)24(17,22)9-32-25/h7,10,12-13,15,17-20,22,28-29,31H,6,8-9H2,1-5H3
InChI_3D	1S/C25H34O9/c1-10(2)6-16(27)34-18-17-12(4)19(28)25(31)22-23(5)13(11(3)7-14(26)20(23)29)8-15(33-21(18)30)24(17,22)9-32-25/h7,10,12-13,15,17-20,22,28-29,31H,6,8-9H2,1-5H3/t12-,13+,15-,17-,18-,19-,20-,22-,23-,24+,25+/m1/s1
AuxInfo	1/0/N:22,23,19,20,21,24,1,6,7,25,2,13,8,3,14,5,11,10,15,9,4,12,17,16,18,26,28,32,31,27,33,30,29,34/E:(1,2)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2s6;s3;s4;s10;;s11;s6;s13;s7s11s12s14;s8s9s12;s12s15;s2;s13;s17;;;s5;s22s23s24;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;.6088,9.675,0;-.693,10.2276,0;.0562,8.3732,0;-.3184,9.3004,0;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;.7961,9.2114,0;.4215,10.1386,0;1.0724,9.8623,0;-.2294,10.4149,0;-1.1566,10.0403,0;-.8803,10.6911,0;-.4073,8.1859,0;.5198,8.5605,0;-.782,9.1131,0;2.7359,.3942,0;4.3597,5.0665,0;3.6364,2.1668,0;
Duplicates	ChEBI3460
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3460.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3460.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3460.sdf