CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181624_s0 (97103)

Formula C₂₀H₂₄O₁₀

MW 424.4

InChIKey MYWZGSROPRXVPM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.1

logP -1.4968

PSA 162.98

MR 101.093

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.1547

PM7_Total_Energy_ev -5732.19761

PM7_Electronic_Energy_ev -44518.18186

PM7_Dipole_Debye 4.56894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.741

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 438.16

PM7_COSMO_Volue_cubic_ang 485.53

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.741

PM7_Energy_Gap_ev 8.901

PM7_Global_Hardness_ev 4.4505

PM7_Global_Softness_ev 0.22469385462307606

PM7_Chemical_Potential_ev -5.2905

PM7_Electronigativity_ev 5.2905

PM7_Back_Donation_Energy_ev -1.112625

PM7_Electrophilicity_ev 3.1445219919110214

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(~{E})-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (3~{R})-3,4-dihydroxy-2-methylene-butanoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(C(O2)COC(=O)C(=C)C(CO)O)O)O)O

Canonical_SMILES OC[C@@H](C(=C)C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O)O

InChI 1/C20H24O10/c1-11(13(22)9-21)19(27)28-10-14-16(24)17(25)18(26)20(29-14)30-15(23)8-7-12-5-3-2-4-6-12/h2-8,13-14,16-18,20-22,24-26H,1,9-10H2

InChI_3D 1S/C20H24O10/c1-11(13(22)9-21)19(27)28-10-14-16(24)17(25)18(26)20(29-14)30-15(23)8-7-12-5-3-2-4-6-12/h2-8,13-14,16-18,20-22,24-26H,1,9-10H2/b8-7+/t13-,14+,16+,17-,18+,20-/m0/s1

AuxInfo 1/0/N:7,1,2,3,4,5,8,9,19,18,10,6,20,16,11,14,13,15,12,17,27,28,21,25,24,26,22,30,23,29/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;d7;s9;s10;;s13;s13;s14;s15;s16;;s10s19;d11;d12;s16s17;s13;s14;s15;s19;s20;s11s17;s12s18;s1;s2;s3;s4;s5;s7;s7;s8;s9;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;-5.5437,.6687,0;.2794,4.9165,0;.9192,4.1479,0;-4.8994,-.0961,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-5.5798,-1.9768,0;-5.2396,-1.0365,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.9199,-2.9172,0;-4.2992,-1.3766,0;1.2132,2.441,0;-3.5748,1.0198,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-6.0359,.5809,0;-5.3736,1.1389,0;-.2134,4.8316,0;1.4119,4.2328,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.1096,-2.1469,0;-6.0499,-1.8067,0;-5.7098,-.8664,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;-5.5978,-3.2996,0;-4.2114,-1.8689,0;

Duplicates ChEBI181624_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181624_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181624_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181624_s0.sdf

Formula	C₂₀H₂₄O₁₀
MW	424.4
InChIKey	MYWZGSROPRXVPM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.1
logP	-1.4968
PSA	162.98
MR	101.093
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.1547
PM7_Total_Energy_ev	-5732.19761
PM7_Electronic_Energy_ev	-44518.18186
PM7_Dipole_Debye	4.56894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.741
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	438.16
PM7_COSMO_Volue_cubic_ang	485.53
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.741
PM7_Energy_Gap_ev	8.901
PM7_Global_Hardness_ev	4.4505
PM7_Global_Softness_ev	0.22469385462307606
PM7_Chemical_Potential_ev	-5.2905
PM7_Electronigativity_ev	5.2905
PM7_Back_Donation_Energy_ev	-1.112625
PM7_Electrophilicity_ev	3.1445219919110214
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[(~{E})-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl]methyl (3~{R})-3,4-dihydroxy-2-methylene-butanoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(C(O2)COC(=O)C(=C)C(CO)O)O)O)O
Canonical_SMILES	OC[C@@H](C(=C)C(=O)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O)O
InChI	1/C20H24O10/c1-11(13(22)9-21)19(27)28-10-14-16(24)17(25)18(26)20(29-14)30-15(23)8-7-12-5-3-2-4-6-12/h2-8,13-14,16-18,20-22,24-26H,1,9-10H2
InChI_3D	1S/C20H24O10/c1-11(13(22)9-21)19(27)28-10-14-16(24)17(25)18(26)20(29-14)30-15(23)8-7-12-5-3-2-4-6-12/h2-8,13-14,16-18,20-22,24-26H,1,9-10H2/b8-7+/t13-,14+,16+,17-,18+,20-/m0/s1
AuxInfo	1/0/N:7,1,2,3,4,5,8,9,19,18,10,6,20,16,11,14,13,15,12,17,27,28,21,25,24,26,22,30,23,29/E:(3,4)(5,6)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;w8;d7;s9;s10;;s13;s13;s14;s15;s16;;s10s19;d11;d12;s16s17;s13;s14;s15;s19;s20;s11s17;s12s18;s1;s2;s3;s4;s5;s7;s7;s8;s9;s13;s14;s15;s16;s17;s18;s18;s19;s19;s20;s24;s25;s26;s27;s28;/rC:1.3201,7.7413,0;1.9621,6.9746,0;.3341,7.5744,0;1.6146,6.0313,0;-.0134,6.6312,0;.6251,5.8549,0;-5.5437,.6687,0;.2794,4.9165,0;.9192,4.1479,0;-4.8994,-.0961,0;.5734,3.2096,0;-3.9149,.0795,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-5.5798,-1.9768,0;-5.2396,-1.0365,0;-.412,3.0398,0;-3.2707,-.6853,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-5.9199,-2.9172,0;-4.2992,-1.3766,0;1.2132,2.441,0;-3.5748,1.0198,0;1.493,8.2105,0;2.4548,7.0602,0;.0148,7.9591,0;1.9356,5.648,0;-.5064,6.5477,0;-6.0359,.5809,0;-5.3736,1.1389,0;-.2134,4.8316,0;1.4119,4.2328,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-5.1096,-2.1469,0;-6.0499,-1.8067,0;-5.7098,-.8664,0;.9521,-1.8113,0;-1.1407,-1.5305,0;2.9122,.4164,0;-5.5978,-3.2996,0;-4.2114,-1.8689,0;
Duplicates	ChEBI181624_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181624_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181624_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181624_s0.sdf