CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182374_s0 (97520)

Formula C₂₀H₂₈O₁₀

MW 428.44

InChIKey KVPBAPOAIIQDGQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.34

logP -1.6399

PSA 158.3

MR 101.9

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.03779

PM7_Total_Energy_ev -5786.35408

PM7_Electronic_Energy_ev -48638.23253

PM7_Dipole_Debye 2.84409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 424.6

PM7_COSMO_Volue_cubic_ang 496.18

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.681

PM7_Electronigativity_ev 4.681

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.4770247569522947

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-2-methyl-6-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(4-vinylphenoxy)tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1C=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O

Canonical_SMILES C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C20H28O10/c1-3-10-4-6-11(7-5-10)29-20-18(26)16(24)14(22)12(30-20)8-27-19-17(25)15(23)13(21)9(2)28-19/h3-7,9,12-26H,1,8H2,2H3

InChI_3D 1S/C20H28O10/c1-3-10-4-6-11(7-5-10)29-20-18(26)16(24)14(22)12(30-20)8-27-19-17(25)15(23)13(21)9(2)28-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15-,16-,17-,18-,19-,20+/m0/s1

AuxInfo 1/0/N:7,19,8,1,2,3,4,20,15,5,6,16,11,12,9,10,14,13,18,17,25,26,23,24,28,27,30,21,29,22/E:(4,5)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;;s9;s10;s10;s9;s11;s12;s13;s14;s15;s16;s15s18;s16s17;s9;s10;s11;s12;s13;s14;s6s17;s18s20;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:-1.7469,7.6855,0;-2.6321,6.1933,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-.8883,6.1676,0;-4.3493,7.2137,0;-3.4774,7.7034,0;;2.4787,6.7278,0;-.8675,.4975,0;2.8161,5.7864,0;1.4958,6.9121,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;.8437,6.1471,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;1.1744,5.198,0;1.1236,-1.3417,0;2.4942,8.4777,0;-1.4629,-1.1481,0;4.3368,6.6524,0;.6342,7.4197,0;2.5912,.7997,0;-.0282,5.6574,0;1.2132,2.441,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-.4471,7.4189,0;-1.7749,5.1805,0;-4.3552,6.7137,0;-4.7793,7.4688,0;-3.4715,8.2034,0;-.321,-.3833,0;2.9717,6.8112,0;-1.36,.5838,0;3.1348,5.4012,0;1.6714,7.3802,0;1.0376,.0273,0;-1.3597,1.4149,0;2.5955,4.7689,0;.526,6.5333,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;2.9294,8.7239,0;-1.9551,-1.2359,0;4.7683,6.3998,0;.6387,7.9197,0;2.9122,.4164,0;

Duplicates ChEBI182374_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182374_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182374_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182374_s0.sdf

Formula	C₂₀H₂₈O₁₀
MW	428.44
InChIKey	KVPBAPOAIIQDGQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.34
logP	-1.6399
PSA	158.3
MR	101.9
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.03779
PM7_Total_Energy_ev	-5786.35408
PM7_Electronic_Energy_ev	-48638.23253
PM7_Dipole_Debye	2.84409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	424.6
PM7_COSMO_Volue_cubic_ang	496.18
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.681
PM7_Electronigativity_ev	4.681
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.4770247569522947
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-2-methyl-6-[[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(4-vinylphenoxy)tetrahydropyran-2-yl]methoxy]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1C=C)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O
Canonical_SMILES	C=Cc1ccc(cc1)O[C@@H]1O[C@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C20H28O10/c1-3-10-4-6-11(7-5-10)29-20-18(26)16(24)14(22)12(30-20)8-27-19-17(25)15(23)13(21)9(2)28-19/h3-7,9,12-26H,1,8H2,2H3
InChI_3D	1S/C20H28O10/c1-3-10-4-6-11(7-5-10)29-20-18(26)16(24)14(22)12(30-20)8-27-19-17(25)15(23)13(21)9(2)28-19/h3-7,9,12-26H,1,8H2,2H3/t9-,12+,13-,14+,15-,16-,17-,18-,19-,20+/m0/s1
AuxInfo	1/0/N:7,19,8,1,2,3,4,20,15,5,6,16,11,12,9,10,14,13,18,17,25,26,23,24,28,27,30,21,29,22/E:(4,5)(6,7)/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5d7;;;s9;s10;s10;s9;s11;s12;s13;s14;s15;s16;s15s18;s16s17;s9;s10;s11;s12;s13;s14;s6s17;s18s20;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s23;s24;s25;s26;s27;s28;/rC:-1.7469,7.6855,0;-2.6321,6.1933,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-.8883,6.1676,0;-4.3493,7.2137,0;-3.4774,7.7034,0;;2.4787,6.7278,0;-.8675,.4975,0;2.8161,5.7864,0;1.4958,6.9121,0;.8675,.4975,0;-.8675,1.5027,0;2.1639,5.0215,0;.8437,6.1471,0;.8675,1.5027,0;-1.4725,3.1448,0;1.5589,3.3794,0;0,2.0104,0;1.1744,5.198,0;1.1236,-1.3417,0;2.4942,8.4777,0;-1.4629,-1.1481,0;4.3368,6.6524,0;.6342,7.4197,0;2.5912,.7997,0;-.0282,5.6574,0;1.2132,2.441,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-.4471,7.4189,0;-1.7749,5.1805,0;-4.3552,6.7137,0;-4.7793,7.4688,0;-3.4715,8.2034,0;-.321,-.3833,0;2.9717,6.8112,0;-1.36,.5838,0;3.1348,5.4012,0;1.6714,7.3802,0;1.0376,.0273,0;-1.3597,1.4149,0;2.5955,4.7689,0;.526,6.5333,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;2.0281,3.2065,0;1.0898,3.5522,0;.9521,-1.8113,0;2.9294,8.7239,0;-1.9551,-1.2359,0;4.7683,6.3998,0;.6387,7.9197,0;2.9122,.4164,0;
Duplicates	ChEBI182374_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182374_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182374_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182374_s0.sdf