CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186819 (101306)

Formula C₂₆H₃₀O₁₂

MW 534.52

InChIKey UNHHWEHQUUGKEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.78

logP 0.459

PSA 210.51

MR 133.528

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -471.10966

PM7_Total_Energy_ev -7141.83813

PM7_Electronic_Energy_ev -68243.42718

PM7_Dipole_Debye 7.94252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 472.6

PM7_COSMO_Volue_cubic_ang 596.35

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 7.925

PM7_Global_Hardness_ev 3.9625

PM7_Global_Softness_ev 0.25236593059936907

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -0.990625

PM7_Electrophilicity_ev 3.4073958675078866

OPENEYE_Name 3,5-dihydroxy-8-(3-hydroxy-3-methyl-butyl)-2-(4-hydroxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CCC(C)(C)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3

InChI_3D 1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20+,22-,25-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,23,25,5,24,6,10,8,11,12,19,7,17,14,16,15,18,13,9,20,26,36,30,31,34,27,33,32,35,37,38,29,28/E:(1,2)(3,4)(5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;s16;s16;s17;s18;;;s8;s19;s23;s21s22s25;d14;s9s13;s19s20;s10;s11;s15;s16;s17;s18;s24;s26;s12s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;s37;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-.1331,4.5134,0;.8666,5.5138,0;.8676,2.5138,0;-2.4882,3.7574,0;.8673,3.5138,0;.8669,4.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;.8675,-1.4978,0;4.3408,-.5059,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;1.8669,4.5142,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;.3676,2.5136,0;1.3676,2.514,0;-2.9599,3.9233,0;-2.0165,3.5915,0;.3673,3.5136,0;1.3673,3.514,0;6.9563,3.5005,0;1.3004,-1.748,0;4.3394,-1.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;2.1168,4.9473,0;

Duplicates ChEBI186819

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186819.sdf

Formula	C₂₆H₃₀O₁₂
MW	534.52
InChIKey	UNHHWEHQUUGKEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.78
logP	0.459
PSA	210.51
MR	133.528
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-471.10966
PM7_Total_Energy_ev	-7141.83813
PM7_Electronic_Energy_ev	-68243.42718
PM7_Dipole_Debye	7.94252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	472.6
PM7_COSMO_Volue_cubic_ang	596.35
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	7.925
PM7_Global_Hardness_ev	3.9625
PM7_Global_Softness_ev	0.25236593059936907
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-0.990625
PM7_Electrophilicity_ev	3.4073958675078866
OPENEYE_Name	3,5-dihydroxy-8-(3-hydroxy-3-methyl-butyl)-2-(4-hydroxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CCC(C)(C)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3
InChI_3D	1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20+,22-,25-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,23,25,5,24,6,10,8,11,12,19,7,17,14,16,15,18,13,9,20,26,36,30,31,34,27,33,32,35,37,38,29,28/E:(1,2)(3,4)(5,6)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;s16;s16;s17;s18;;;s8;s19;s23;s21s22s25;d14;s9s13;s19s20;s10;s11;s15;s16;s17;s18;s24;s26;s12s20;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s30;s31;s32;s33;s34;s35;s36;s37;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-.1331,4.5134,0;.8666,5.5138,0;.8676,2.5138,0;-2.4882,3.7574,0;.8673,3.5138,0;.8669,4.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;6.9552,3.0005,0;.8675,-1.4978,0;4.3408,-.5059,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;1.8669,4.5142,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;.3676,2.5136,0;1.3676,2.514,0;-2.9599,3.9233,0;-2.0165,3.5915,0;.3673,3.5136,0;1.3673,3.514,0;6.9563,3.5005,0;1.3004,-1.748,0;4.3394,-1.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;2.1168,4.9473,0;
Duplicates	ChEBI186819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186819.sdf