CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185982_s0 (100557)

Formula C₂₉H₃₂O₁₀

MW 540.57

InChIKey AXODAJZSINDBPB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 1.17

logP 4.0939

PSA 177.14

MR 143.906

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.21735

PM7_Total_Energy_ev -6947.03146

PM7_Electronic_Energy_ev -68351.6526

PM7_Dipole_Debye 6.22116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.802

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 502.09

PM7_COSMO_Volue_cubic_ang 620.7

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.802

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.62

PM7_Electronigativity_ev 4.62

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.5519368723098994

OPENEYE_Name (2~{R})-1-[3-[[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methyl-phenyl]-2-methyl-butan-1-one

SMILES c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)Cc4c(c(c(c(c4O)C)OC)C(=O)C(C)CC)O)O2)O)O)O

Canonical_SMILES CC[C@H](C(=O)c1c(O)c(Cc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)c(c(c1OC)C)O)C

InChI 1/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3

InChI_3D 1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12-,22+,28-/m1/s1

AuxInfo 1/0/N:24,25,23,26,28,1,2,3,27,20,4,29,9,6,8,7,10,12,15,14,13,22,5,19,18,17,16,21,11,32,35,34,33,38,30,37,36,39,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;;;;d7s8;s2;s3d12;d4s7;s4d8;d5s9;s5d10;d9s10;s5;s7;s6;s20s21;s9;;;;s8s10;s24;s19s25s28;d19;s11s21;s12;s13;s14;s15;s17;s18;s22;s16s26;s1;s2;s3;s4;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s33;s34;s35;s36;s37;s38;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;;-.0053,5.0136,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7298,5.0192,0;.8673,3.5138,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;.8576,5.5189,0;-.0049,4.0135,0;1.7391,4.0141,0;-.873,5.5107,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2399,5.9037,0;-3.4661,4.0021,0;-2.2402,5.8722,0;1.7165,7.023,0;.8676,2.5138,0;-2.6017,4.505,0;-1.7373,5.0078,0;-.8763,6.5107,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-.8675,1.5031,0;-.87,3.5119,0;2.6068,3.517,0;5.2002,.2965,0;.8529,6.5189,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;2.9872,6.3351,0;3.4926,5.4722,0;3.6713,6.1564,0;-3.2146,3.5699,0;-3.7175,4.4343,0;-3.8983,3.7507,0;-2.6724,5.6208,0;-1.808,6.1236,0;-2.4916,6.3044,0;1.4645,7.4549,0;1.9686,6.5912,0;2.1484,7.2751,0;1.3676,2.514,0;.3676,2.5136,0;-2.8531,4.9372,0;-2.3503,4.0728,0;-1.4859,4.5757,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.8691,3.0119,0;3.0389,3.7684,0;5.5207,-.0873,0;

Duplicates ChEBI185982_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185982_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185982_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185982_s0.sdf

Formula	C₂₉H₃₂O₁₀
MW	540.57
InChIKey	AXODAJZSINDBPB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	1.17
logP	4.0939
PSA	177.14
MR	143.906
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.21735
PM7_Total_Energy_ev	-6947.03146
PM7_Electronic_Energy_ev	-68351.6526
PM7_Dipole_Debye	6.22116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.802
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	502.09
PM7_COSMO_Volue_cubic_ang	620.7
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.802
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.62
PM7_Electronigativity_ev	4.62
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.5519368723098994
OPENEYE_Name	(2~{R})-1-[3-[[(2~{R},3~{S})-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methyl-phenyl]-2-methyl-butan-1-one
SMILES	c1cc(c(cc1C2C(Cc3c(c(c(cc3O)O)Cc4c(c(c(c(c4O)C)OC)C(=O)C(C)CC)O)O2)O)O)O
Canonical_SMILES	CC[C@H](C(=O)c1c(O)c(Cc2c(O)cc(c3c2O[C@@H]([C@H](C3)O)c2ccc(c(c2)O)O)O)c(c(c1OC)C)O)C
InChI	1/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3
InChI_3D	1S/C29H32O10/c1-5-12(2)24(35)23-26(37)17(25(36)13(3)27(23)38-4)9-15-19(31)11-20(32)16-10-22(34)28(39-29(15)16)14-6-7-18(30)21(33)8-14/h6-8,11-12,22,28,30-34,36-37H,5,9-10H2,1-4H3/t12-,22+,28-/m1/s1
AuxInfo	1/0/N:24,25,23,26,28,1,2,3,27,20,4,29,9,6,8,7,10,12,15,14,13,22,5,19,18,17,16,21,11,32,35,34,33,38,30,37,36,39,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;;;;d7s8;s2;s3d12;d4s7;s4d8;d5s9;s5d10;d9s10;s5;s7;s6;s20s21;s9;;;;s8s10;s24;s19s25s28;d19;s11s21;s12;s13;s14;s15;s17;s18;s22;s16s26;s1;s2;s3;s4;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s32;s33;s34;s35;s36;s37;s38;/rC:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;;-.0053,5.0136,0;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7298,5.0192,0;.8673,3.5138,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;.868,-.4978,0;0,1.0057,0;.8576,5.5189,0;-.0049,4.0135,0;1.7391,4.0141,0;-.873,5.5107,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;3.2399,5.9037,0;-3.4661,4.0021,0;-2.2402,5.8722,0;1.7165,7.023,0;.8676,2.5138,0;-2.6017,4.505,0;-1.7373,5.0078,0;-.8763,6.5107,0;2.6052,1.5109,0;4.8533,4.7648,0;6.1476,3.23,0;.8675,-1.4978,0;-.8675,1.5031,0;-.87,3.5119,0;2.6068,3.517,0;5.2002,.2965,0;.8529,6.5189,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;2.9872,6.3351,0;3.4926,5.4722,0;3.6713,6.1564,0;-3.2146,3.5699,0;-3.7175,4.4343,0;-3.8983,3.7507,0;-2.6724,5.6208,0;-1.808,6.1236,0;-2.4916,6.3044,0;1.4645,7.4549,0;1.9686,6.5912,0;2.1484,7.2751,0;1.3676,2.514,0;.3676,2.5136,0;-2.8531,4.9372,0;-2.3503,4.0728,0;-1.4859,4.5757,0;4.5313,5.1473,0;6.3192,3.6996,0;1.3004,-1.748,0;-1.2998,1.2518,0;-.8691,3.0119,0;3.0389,3.7684,0;5.5207,-.0873,0;
Duplicates	ChEBI185982_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185982_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185982_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185982_s0.sdf