CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191982_s0 (105685)

Formula C₂₆H₂₈O₁₄

MW 564.5

InChIKey JNCDGNJMRRVEGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 14

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP -1.73

logP -1.1047

PSA 228.97

MR 133.126

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -524.68781

PM7_Total_Energy_ev -7704.70556

PM7_Electronic_Energy_ev -72067.4647

PM7_Dipole_Debye 2.1941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 492.48

PM7_COSMO_Volue_cubic_ang 615.48

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 8.422

PM7_Global_Hardness_ev 4.211

PM7_Global_Softness_ev 0.23747328425552125

PM7_Chemical_Potential_ev -5.329

PM7_Electronigativity_ev 5.329

PM7_Back_Donation_Energy_ev -1.05275

PM7_Electrophilicity_ev 3.371911778674899

OPENEYE_Name 5,7-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxyphenyl]chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(CO5)O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-11(27)7-15(16)39-23(24)10-2-4-12(5-3-10)38-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3

InChI_3D 1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-11(27)7-15(16)39-23(24)10-2-4-12(5-3-10)38-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9-,14+,17-,18+,20+,21+,22+,25-,26+/m1/s1

AuxInfo 1/0/N:26,1,2,3,4,6,5,16,23,7,11,10,12,17,9,8,20,18,14,19,21,22,13,15,24,25,31,32,33,36,34,27,35,37,38,29,30,39,28,40/E:(2,3)(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d14;s9s13;s16s24;s23s25;s11;s12;s17;s18;s19;s20;s21;s22;s10s24;s15s25;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.5869,4.5965,0;8.2416,5.5405,0;7.256,5.7097,0;5.2766,-3.5934,0;6.263,-3.4291,0;6.6122,4.9445,0;4.6366,-2.8249,0;6.613,-2.4868,0;6.9575,4.0005,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9466,3.8217,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;8.2354,7.2905,0;5.7399,6.5838,0;3.7561,-4.4598,0;6.248,-5.179,0;5.7465,4.444,0;3.7734,-2.3201,0;6.9552,3.0005,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;9.019,4.848,0;8.9104,4.2153,0;8.7338,5.6286,0;7.4258,6.18,0;5.444,-4.0645,0;6.7547,-3.5197,0;6.2909,5.3276,0;4.3134,-3.2064,0;7.0439,-2.7405,0;6.4651,3.9138,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-1.2998,1.2518,0;1.3004,-1.748,0;8.6676,7.542,0;5.7396,7.0838,0;3.7533,-4.9598,0;6.6789,-5.4327,0;5.3133,4.6937,0;3.339,-2.5676,0;

Duplicates ChEBI191982_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191982_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191982_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191982_s0.sdf

Formula	C₂₆H₂₈O₁₄
MW	564.5
InChIKey	JNCDGNJMRRVEGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	14
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	-1.73
logP	-1.1047
PSA	228.97
MR	133.126
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-524.68781
PM7_Total_Energy_ev	-7704.70556
PM7_Electronic_Energy_ev	-72067.4647
PM7_Dipole_Debye	2.1941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	492.48
PM7_COSMO_Volue_cubic_ang	615.48
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	8.422
PM7_Global_Hardness_ev	4.211
PM7_Global_Softness_ev	0.23747328425552125
PM7_Chemical_Potential_ev	-5.329
PM7_Electronigativity_ev	5.329
PM7_Back_Donation_Energy_ev	-1.05275
PM7_Electrophilicity_ev	3.371911778674899
OPENEYE_Name	5,7-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-[4-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxyphenyl]chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(CO5)O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1ccc(cc1)O[C@H]1OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-11(27)7-15(16)39-23(24)10-2-4-12(5-3-10)38-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3
InChI_3D	1S/C26H28O14/c1-9-17(30)20(33)22(35)26(37-9)40-24-19(32)16-13(28)6-11(27)7-15(16)39-23(24)10-2-4-12(5-3-10)38-25-21(34)18(31)14(29)8-36-25/h2-7,9,14,17-18,20-22,25-31,33-35H,8H2,1H3/t9-,14+,17-,18+,20+,21+,22+,25-,26+/m1/s1
AuxInfo	1/0/N:26,1,2,3,4,6,5,16,23,7,11,10,12,17,9,8,20,18,14,19,21,22,13,15,24,25,31,32,33,36,34,27,35,37,38,29,30,39,28,40/E:(2,3)(4,5)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s17;;s19;s18;s19;s20;s21;s22;s23;d14;s9s13;s16s24;s23s25;s11;s12;s17;s18;s19;s20;s21;s22;s10s24;s15s25;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.5869,4.5965,0;8.2416,5.5405,0;7.256,5.7097,0;5.2766,-3.5934,0;6.263,-3.4291,0;6.6122,4.9445,0;4.6366,-2.8249,0;6.613,-2.4868,0;6.9575,4.0005,0;4.9866,-1.8826,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9466,3.8217,0;5.9766,-1.7088,0;-.8675,1.5031,0;.8675,-1.4978,0;8.2354,7.2905,0;5.7399,6.5838,0;3.7561,-4.4598,0;6.248,-5.179,0;5.7465,4.444,0;3.7734,-2.3201,0;6.9552,3.0005,0;4.9893,-.8827,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;9.019,4.848,0;8.9104,4.2153,0;8.7338,5.6286,0;7.4258,6.18,0;5.444,-4.0645,0;6.7547,-3.5197,0;6.2909,5.3276,0;4.3134,-3.2064,0;7.0439,-2.7405,0;6.4651,3.9138,0;4.4946,-1.7935,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-1.2998,1.2518,0;1.3004,-1.748,0;8.6676,7.542,0;5.7396,7.0838,0;3.7533,-4.9598,0;6.6789,-5.4327,0;5.3133,4.6937,0;3.339,-2.5676,0;
Duplicates	ChEBI191982_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191982_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191982_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191982_s0.sdf