CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188108_s0 (102471)

Formula C₂₈H₂₄O₁₄

MW 584.49

InChIKey VHHCLIKWPGQXHO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.97

logP 1.0732

PSA 247.81

MR 142.316

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -490.98643

PM7_Total_Energy_ev -7896.26424

PM7_Electronic_Energy_ev -72535.83133

PM7_Dipole_Debye 7.34643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 520.74

PM7_COSMO_Volue_cubic_ang 619.4

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.198155274287847

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)COC(=O)c5cc(c(c(c5)O)O)O)O)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O

InChI 1/C28H24O14/c29-12-3-1-10(2-4-12)17-7-13(30)20-18(41-17)8-14(31)21(24(20)36)27-26(38)25(37)23(35)19(42-27)9-40-28(39)11-5-15(32)22(34)16(33)6-11/h1-8,19,23,25-27,29,31-38H,9H2

InChI_3D 1S/C28H24O14/c29-12-3-1-10(2-4-12)17-7-13(30)20-18(41-17)8-14(31)21(24(20)36)27-26(38)25(37)23(35)19(42-27)9-40-28(39)11-5-15(32)22(34)16(33)6-11/h1-8,19,23,25-27,29,31-38H,9H2/t19-,23-,25+,26+,27-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,19,7,28,8,10,13,21,16,14,15,20,12,27,9,11,18,26,17,25,24,23,22,33,29,36,34,35,38,41,37,40,39,30,42,31,32/E:(1,2)(3,4)(5,6)(15,16)(32,33)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;;d5s6;;d7s9;s3d4;s5;d6;s7d11;d9s11;d14s15;;s8d19;s9s19;s10;s11;s23;s24;s25;s26;s27;d21;d22;s12s20;s23s27;s13;s14;s15;s16;s17;s18;s24;s25;s26;s22s28;s1;s2;s3;s4;s5;s6;s7;s19;s23;s24;s25;s26;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;-6.1126,1.8541,0;-6.9691,.3452,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-6.1082,.8541,0;;1.7374,1.0057,0;6.088,2.5025,0;-6.9868,2.3503,0;-7.8433,.8414,0;0,1.0057,0;.868,-.4978,0;-7.8566,1.8465,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.2385,.3605,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-4.3762,.8668,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9552,3.0005,0;-6.9912,3.3503,0;-8.7041,.3325,0;-.8675,1.5031,0;.8675,-1.4978,0;-8.7263,2.3401,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-5.6811,2.1067,0;-6.9647,-.1547,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9563,3.5005,0;-6.5593,3.6022,0;-9.1397,.5781,0;-1.2998,1.2518,0;1.3004,-1.748,0;-8.7299,2.8401,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;

Duplicates ChEBI188108_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188108_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188108_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188108_s0.sdf

Formula	C₂₈H₂₄O₁₄
MW	584.49
InChIKey	VHHCLIKWPGQXHO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.97
logP	1.0732
PSA	247.81
MR	142.316
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-490.98643
PM7_Total_Energy_ev	-7896.26424
PM7_Electronic_Energy_ev	-72535.83133
PM7_Dipole_Debye	7.34643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	520.74
PM7_COSMO_Volue_cubic_ang	619.4
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.198155274287847
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{R})-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-6-yl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)COC(=O)c5cc(c(c(c5)O)O)O)O)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)[C@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI	1/C28H24O14/c29-12-3-1-10(2-4-12)17-7-13(30)20-18(41-17)8-14(31)21(24(20)36)27-26(38)25(37)23(35)19(42-27)9-40-28(39)11-5-15(32)22(34)16(33)6-11/h1-8,19,23,25-27,29,31-38H,9H2
InChI_3D	1S/C28H24O14/c29-12-3-1-10(2-4-12)17-7-13(30)20-18(41-17)8-14(31)21(24(20)36)27-26(38)25(37)23(35)19(42-27)9-40-28(39)11-5-15(32)22(34)16(33)6-11/h1-8,19,23,25-27,29,31-38H,9H2/t19-,23-,25+,26+,27-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,19,7,28,8,10,13,21,16,14,15,20,12,27,9,11,18,26,17,25,24,23,22,33,29,36,34,35,38,41,37,40,39,30,42,31,32/E:(1,2)(3,4)(5,6)(15,16)(32,33)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;;d5s6;;d7s9;s3d4;s5;d6;s7d11;d9s11;d14s15;;s8d19;s9s19;s10;s11;s23;s24;s25;s26;s27;d21;d22;s12s20;s23s27;s13;s14;s15;s16;s17;s18;s24;s25;s26;s22s28;s1;s2;s3;s4;s5;s6;s7;s19;s23;s24;s25;s26;s27;s28;s28;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;-6.1126,1.8541,0;-6.9691,.3452,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;-6.1082,.8541,0;;1.7374,1.0057,0;6.088,2.5025,0;-6.9868,2.3503,0;-7.8433,.8414,0;0,1.0057,0;.868,-.4978,0;-7.8566,1.8465,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-5.2385,.3605,0;-1.5143,-.8772,0;-.8655,-1.645,0;-1.2071,-2.5849,0;-2.1908,-2.7648,0;-2.8396,-1.997,0;-4.3615,-1.1331,0;2.5998,-1.5032,0;-4.3762,.8668,0;2.6052,1.5109,0;-2.5046,-1.0493,0;6.9552,3.0005,0;-6.9912,3.3503,0;-8.7041,.3325,0;-.8675,1.5031,0;.8675,-1.4978,0;-8.7263,2.3401,0;.6513,-2.5178,0;-1.1994,-4.3349,0;-3.7025,-3.6464,0;-5.2312,-.6395,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-5.6811,2.1067,0;-6.9647,-.1547,0;.8678,2.0138,0;3.9084,-.2548,0;-1.685,-.4073,0;-.5451,-1.2612,0;-.7145,-2.6705,0;-2.0173,-3.2337,0;-3.1589,-2.3817,0;-4.1147,-.6983,0;-4.6083,-1.568,0;6.9563,3.5005,0;-6.5593,3.6022,0;-9.1397,.5781,0;-1.2998,1.2518,0;1.3004,-1.748,0;-8.7299,2.8401,0;.6521,-3.0178,0;-.7653,-4.583,0;-3.7003,-4.1464,0;
Duplicates	ChEBI188108_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188108_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188108_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188108_s0.sdf