CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183907 (98653)

Formula C₃₂H₃₈O₁₉

MW 726.64

InChIKey LLPRITPJQPQXIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -3.47

logP -2.9294

PSA 308.12

MR 165.77

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -736.07312

PM7_Total_Energy_ev -10052.83839

PM7_Electronic_Energy_ev -115073.584

PM7_Dipole_Debye 2.92134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 562.42

PM7_COSMO_Volue_cubic_ang 799.74

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.0835

PM7_Electronigativity_ev 5.0835

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.124407236126224

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)OC6C(C(C(CO6)O)O)O)O

Canonical_SMILES Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[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[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O

InChI 1/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3

InChI_3D 1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1

AuxInfo 1/0/N:31,1,2,3,4,6,5,16,32,26,7,10,11,12,17,9,27,8,21,18,22,14,19,20,23,24,13,15,25,29,28,30,38,39,40,41,45,42,46,33,43,44,47,48,35,51,36,34,37,49,50/E:(2,3)(4,5)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s17;;;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s9s13;s16s28;s26s29;s27s30;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s15s30;s25s28;s29s32;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/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;9.0446,-3.3107,0;9.6874,-2.538,0;9.3387,-1.6007,0;-1.2165,-6.2279,0;4.6855,-4.3418,0;-.5765,-6.9963,0;3.7,-4.1722,0;8.3536,-1.4283,0;-.8766,-5.2874,0;5.3296,-3.5768,0;.4135,-6.8224,0;3.355,-3.2281,0;7.7108,-2.2011,0;.1135,-5.1136,0;4.9846,-2.6326,0;2.1355,-7.1343,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.053,-3.1462,0;.7636,-5.8802,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;11.1976,-1.6536,0;9.333,.1493,0;-2.7323,-5.3533,0;6.2013,-5.2164,0;-2.0944,-7.8673,0;3.7056,-5.9222,0;6.8353,-.5583,0;-.877,-3.5374,0;4.9893,-.8827,0;6.8449,-2.7013,0;.9779,-4.6108,0;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;9.4791,-3.558,0;8.8774,-3.7819,0;10.0108,-2.9193,0;9.8307,-1.5113,0;-1.5386,-6.6104,0;4.5156,-4.812,0;-.4063,-7.4664,0;3.2078,-4.2602,0;8.5236,-.9581,0;-1.3691,-5.2012,0;5.6507,-3.96,0;.4122,-7.3224,0;3.0316,-2.8468,0;7.3885,-1.8188,0;-.0581,-4.6439,0;5.4771,-2.5462,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;1.5909,-3.6758,0;2.0937,-4.5402,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;11.6321,-1.901,0;9.7652,.4007,0;-3.1653,-5.6034,0;6.2015,-5.7164,0;-2.0957,-8.3673,0;3.2734,-6.1736,0;6.8336,-.0583,0;-1.3101,-3.2875,0;

Duplicates ChEBI183907

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183907.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183907.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183907.sdf

Formula	C₃₂H₃₈O₁₉
MW	726.64
InChIKey	LLPRITPJQPQXIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-3.47
logP	-2.9294
PSA	308.12
MR	165.77
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-736.07312
PM7_Total_Energy_ev	-10052.83839
PM7_Electronic_Energy_ev	-115073.584
PM7_Dipole_Debye	2.92134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	562.42
PM7_COSMO_Volue_cubic_ang	799.74
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.0835
PM7_Electronigativity_ev	5.0835
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.124407236126224
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-3-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)OC6C(C(C(CO6)O)O)O)O
Canonical_SMILES	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[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[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O)O)O
InChI	1/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3
InChI_3D	1S/C32H38O19/c1-10-19(37)23(41)26(44)30(47-10)46-9-17-21(39)24(42)29(51-31-25(43)20(38)15(36)8-45-31)32(49-17)50-28-22(40)18-14(35)6-13(34)7-16(18)48-27(28)11-2-4-12(33)5-3-11/h2-7,10,15,17,19-21,23-26,29-39,41-44H,8-9H2,1H3/t10-,15+,17+,19-,20-,21+,23+,24-,25+,26+,29+,30+,31-,32-/m0/s1
AuxInfo	1/0/N:31,1,2,3,4,6,5,16,32,26,7,10,11,12,17,9,27,8,21,18,22,14,19,20,23,24,13,15,25,29,28,30,38,39,40,41,45,42,46,33,43,44,47,48,35,51,36,34,37,49,50/E:(2,3)(4,5)/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;s16;s17;;;s19;s20;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s9s13;s16s28;s26s29;s27s30;s10;s11;s12;s17;s18;s19;s20;s21;s22;s23;s24;s15s30;s25s28;s29s32;s1;s2;s3;s4;s5;s6;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;/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;9.0446,-3.3107,0;9.6874,-2.538,0;9.3387,-1.6007,0;-1.2165,-6.2279,0;4.6855,-4.3418,0;-.5765,-6.9963,0;3.7,-4.1722,0;8.3536,-1.4283,0;-.8766,-5.2874,0;5.3296,-3.5768,0;.4135,-6.8224,0;3.355,-3.2281,0;7.7108,-2.2011,0;.1135,-5.1136,0;4.9846,-2.6326,0;2.1355,-7.1343,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.053,-3.1462,0;.7636,-5.8802,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;11.1976,-1.6536,0;9.333,.1493,0;-2.7323,-5.3533,0;6.2013,-5.2164,0;-2.0944,-7.8673,0;3.7056,-5.9222,0;6.8353,-.5583,0;-.877,-3.5374,0;4.9893,-.8827,0;6.8449,-2.7013,0;.9779,-4.6108,0;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;9.4791,-3.558,0;8.8774,-3.7819,0;10.0108,-2.9193,0;9.8307,-1.5113,0;-1.5386,-6.6104,0;4.5156,-4.812,0;-.4063,-7.4664,0;3.2078,-4.2602,0;8.5236,-.9581,0;-1.3691,-5.2012,0;5.6507,-3.96,0;.4122,-7.3224,0;3.0316,-2.8468,0;7.3885,-1.8188,0;-.0581,-4.6439,0;5.4771,-2.5462,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;1.5909,-3.6758,0;2.0937,-4.5402,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;11.6321,-1.901,0;9.7652,.4007,0;-3.1653,-5.6034,0;6.2015,-5.7164,0;-2.0957,-8.3673,0;3.2734,-6.1736,0;6.8336,-.0583,0;-1.3101,-3.2875,0;
Duplicates	ChEBI183907
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183907.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183907.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183907.sdf