CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5372 (2274)

Formula C₂₀H₂₆O₈

MW 394.42

InChIKey FJHVIRYYVWNHSM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.36

logP -0.863

PSA 133.52

MR 93.9452

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.66189

PM7_Total_Energy_ev -5169.71054

PM7_Electronic_Energy_ev -47641.84089

PM7_Dipole_Debye 6.52231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.621

PM7_LUMO_Energy_ev -0.266

PM7_COSMO_Area_square_ang 329.24

PM7_COSMO_Volue_cubic_ang 435.55

PM7_Electron_Affinity_ev 0.266

PM7_Ionization_Energy_ev 9.621

PM7_Energy_Gap_ev 9.355

PM7_Global_Hardness_ev 4.6775

PM7_Global_Softness_ev 0.21378941742383753

PM7_Chemical_Potential_ev -4.9435

PM7_Electronigativity_ev 4.9435

PM7_Back_Donation_Energy_ev -1.169375

PM7_Electrophilicity_ev 2.6123134420096203

OPENEYE_Name (1~{S},4~{R},5~{R},6~{R},7~{S},8~{R},11~{R},13~{S},17~{S},18~{S},19~{R})-4,5,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-ene-9,16-dione

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

Canonical_SMILES O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H]([C@H]1O)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)C

InChI 1/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3

InChI_3D 1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1

AuxInfo 1/0/N:18,19,20,1,5,6,2,12,7,3,13,10,9,14,8,4,11,16,15,17,21,26,27,25,22,28,24,23/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2s5;s3;s4;s9;;s10;s5;s12;s6s10s11s13;s7s8s11;s11s14;s2;s12;s16;d3;d4;s4s13;s6s17;s8;s9;s14;s17;s1;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;s27;s28;/rC:;-.5,.866,0;1,0,0;-.5074,4.8275,0;-.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;1.5,-.866,0;-1.1765,5.5707,0;-.8164,3.8765,0;2.5827,3.8005,0;2.266,.2232,0;-.1848,6.658,0;3.8646,5.1361,0;3.1473,2.0628,0;-.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;2.7359,.3942,0;.123,7.052,0;4.3597,5.0665,0;3.6364,2.1668,0;

Duplicates ChEBI5372

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5372.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5372.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5372.sdf

Formula	C₂₀H₂₆O₈
MW	394.42
InChIKey	FJHVIRYYVWNHSM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.36
logP	-0.863
PSA	133.52
MR	93.9452
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.66189
PM7_Total_Energy_ev	-5169.71054
PM7_Electronic_Energy_ev	-47641.84089
PM7_Dipole_Debye	6.52231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.621
PM7_LUMO_Energy_ev	-0.266
PM7_COSMO_Area_square_ang	329.24
PM7_COSMO_Volue_cubic_ang	435.55
PM7_Electron_Affinity_ev	0.266
PM7_Ionization_Energy_ev	9.621
PM7_Energy_Gap_ev	9.355
PM7_Global_Hardness_ev	4.6775
PM7_Global_Softness_ev	0.21378941742383753
PM7_Chemical_Potential_ev	-4.9435
PM7_Electronigativity_ev	4.9435
PM7_Back_Donation_Energy_ev	-1.169375
PM7_Electrophilicity_ev	2.6123134420096203
OPENEYE_Name	(1~{S},4~{R},5~{R},6~{R},7~{S},8~{R},11~{R},13~{S},17~{S},18~{S},19~{R})-4,5,8,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.0^{1,7}.0^{4,19}.0^{13,18}]nonadec-14-ene-9,16-dione
SMILES	C1=C(C2CC3C45COC(C4C2(C(C1=O)O)C)(C(C(C5C(C(=O)O3)O)C)O)O)C
Canonical_SMILES	O=C1O[C@@H]2C[C@H]3C(=CC(=O)[C@H]([C@@]3([C@@H]3[C@@]42[C@@H]([C@H]1O)[C@@H](C)[C@H]([C@@]3(OC4)O)O)C)O)C
InChI	1/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3
InChI_3D	1S/C20H26O8/c1-7-4-10(21)15(24)18(3)9(7)5-11-19-6-27-20(26,17(18)19)14(23)8(2)12(19)13(22)16(25)28-11/h4,8-9,11-15,17,22-24,26H,5-6H2,1-3H3/t8-,9+,11-,12-,13-,14-,15-,17-,18-,19+,20+/m1/s1
AuxInfo	1/0/N:18,19,20,1,5,6,2,12,7,3,13,10,9,14,8,4,11,16,15,17,21,26,27,25,22,28,24,23/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2s5;s3;s4;s9;;s10;s5;s12;s6s10s11s13;s7s8s11;s11s14;s2;s12;s16;d3;d4;s4s13;s6s17;s8;s9;s14;s17;s1;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s25;s26;s27;s28;/rC:;-.5,.866,0;1,0,0;-.5074,4.8275,0;-.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;1.5,-.866,0;-1.1765,5.5707,0;-.8164,3.8765,0;2.5827,3.8005,0;2.266,.2232,0;-.1848,6.658,0;3.8646,5.1361,0;3.1473,2.0628,0;-.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;2.7359,.3942,0;.123,7.052,0;4.3597,5.0665,0;3.6364,2.1668,0;
Duplicates	ChEBI5372
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5372.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5372.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5372.sdf