CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189510_s0 (103717)

Formula C₃₃H₄₀O₁₉

MW 740.67

InChIKey LXOPDILLGIDKLW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 52

Number_Rings 6

Number_Bonds 97

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -2.88

logP -3.2741

PSA 308.12

MR 169.716

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -737.73637

PM7_Total_Energy_ev -10202.69214

PM7_Electronic_Energy_ev -115015.42567

PM7_Dipole_Debye 6.27785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 609.23

PM7_COSMO_Volue_cubic_ang 817.74

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 8.394

PM7_Global_Hardness_ev 4.197

PM7_Global_Softness_ev 0.2382654276864427

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -1.04925

PM7_Electrophilicity_ev 3.3527549440076245

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@H]2O)O)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C33H40O19/c1-11-22(38)25(41)29(45)32(47-11)52-30-27(43)24(40)20(10-46-31-28(44)26(42)23(39)19(9-34)50-31)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(35)5-3-12/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3

InChI_3D 1S/C33H40O19/c1-11-22(38)25(41)29(45)32(47-11)52-30-27(43)24(40)20(10-46-31-28(44)26(42)23(39)19(9-34)50-31)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(35)5-3-12/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3/t11-,19-,20+,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32+,33+/m0/s1

AuxInfo 1/0/N:31,1,2,3,4,6,5,13,32,33,25,7,10,11,12,15,14,9,26,27,8,19,20,21,16,17,18,23,22,24,29,28,30,49,39,40,34,44,45,46,41,42,43,48,47,52,36,50,35,37,38,51/E:(2,3)(4,5)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d15;s9s14;s25s28;s26s29;s27s30;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s32;s11s30;s24s28;s29s33;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.6674,5.6599,0;-1.8044,-5.7961,0;-3.713,.2595,0;-4.6534,5.4929,0;-.8179,-5.6321,0;-3.0731,-.509,0;-3.0254,4.8932,0;-2.4442,-5.0276,0;-3.3728,1.1999,0;-5.0009,4.5497,0;-.4676,-4.6899,0;-2.083,-.3354,0;-3.3729,3.9499,0;-2.0939,-4.0853,0;-2.3827,1.3736,0;-6.1362,3.218,0;.6716,-3.3615,0;-2.0881,-2.0854,0;2.5998,-1.5032,0;2.6052,1.5109,0;-4.3624,3.7734,0;-1.1039,-3.9117,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-2.1493,6.5304,0;-3.325,-6.6622,0;-5.2285,1.1345,0;-4.6432,7.2429,0;-.8332,-7.382,0;-4.5911,-1.3796,0;-1.5124,4.0137,0;-3.9545,-4.1437,0;1.3226,-2.6024,0;-1.5182,1.8762,0;-3.3728,2.9499,0;-2.091,-3.0853,0;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;3.9084,-.2548,0;-3.8361,6.1306,0;-1.637,-6.2673,0;-4.0351,-.1229,0;-5.1454,5.5822,0;-.3262,-5.7228,0;-2.903,-.9792,0;-2.7032,5.2756,0;-2.7674,-5.409,0;-3.8653,1.2863,0;-5.4324,4.8022,0;-.0368,-4.9437,0;-1.591,-.4246,0;-2.8806,3.8622,0;-2.5859,-3.9961,0;-2.5542,1.8432,0;-6.5167,3.5424,0;-5.7558,2.8936,0;-6.4606,2.8375,0;1.0512,-3.687,0;.2921,-3.036,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;6.9563,3.5005,0;.4343,-1.7476,0;-2.1478,7.0304,0;-3.328,-7.1622,0;-5.6615,.8845,0;-5.0747,7.4954,0;-.4024,-7.6358,0;-4.5926,-1.8796,0;-1.0787,4.2624,0;-4.389,-4.3911,0;1.8141,-2.6946,0;

Duplicates ChEBI189510_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189510_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189510_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189510_s0.sdf

Formula	C₃₃H₄₀O₁₉
MW	740.67
InChIKey	LXOPDILLGIDKLW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	52
Number_Rings	6
Number_Bonds	97
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-2.88
logP	-3.2741
PSA	308.12
MR	169.716
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-737.73637
PM7_Total_Energy_ev	-10202.69214
PM7_Electronic_Energy_ev	-115015.42567
PM7_Dipole_Debye	6.27785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	609.23
PM7_COSMO_Volue_cubic_ang	817.74
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	8.394
PM7_Global_Hardness_ev	4.197
PM7_Global_Softness_ev	0.2382654276864427
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-1.04925
PM7_Electrophilicity_ev	3.3527549440076245
OPENEYE_Name	7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)oc(cc4=O)c3ccc(cc3)O)[C@@H]([C@H]([C@H]2O)O)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C33H40O19/c1-11-22(38)25(41)29(45)32(47-11)52-30-27(43)24(40)20(10-46-31-28(44)26(42)23(39)19(9-34)50-31)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(35)5-3-12/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3
InChI_3D	1S/C33H40O19/c1-11-22(38)25(41)29(45)32(47-11)52-30-27(43)24(40)20(10-46-31-28(44)26(42)23(39)19(9-34)50-31)51-33(30)48-14-6-15(36)21-16(37)8-17(49-18(21)7-14)12-2-4-13(35)5-3-12/h2-8,11,19-20,22-36,38-45H,9-10H2,1H3/t11-,19-,20+,22-,23-,24-,25-,26-,27-,28-,29-,30+,31-,32+,33+/m0/s1
AuxInfo	1/0/N:31,1,2,3,4,6,5,13,32,33,25,7,10,11,12,15,14,9,26,27,8,19,20,21,16,17,18,23,22,24,29,28,30,49,39,40,34,44,45,46,41,42,43,48,47,52,36,50,35,37,38,51/E:(2,3)(4,5)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;;s7d13;s8s13;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d15;s9s14;s25s28;s26s29;s27s30;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s32;s11s30;s24s28;s29s33;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;/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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-3.6674,5.6599,0;-1.8044,-5.7961,0;-3.713,.2595,0;-4.6534,5.4929,0;-.8179,-5.6321,0;-3.0731,-.509,0;-3.0254,4.8932,0;-2.4442,-5.0276,0;-3.3728,1.1999,0;-5.0009,4.5497,0;-.4676,-4.6899,0;-2.083,-.3354,0;-3.3729,3.9499,0;-2.0939,-4.0853,0;-2.3827,1.3736,0;-6.1362,3.218,0;.6716,-3.3615,0;-2.0881,-2.0854,0;2.5998,-1.5032,0;2.6052,1.5109,0;-4.3624,3.7734,0;-1.1039,-3.9117,0;-1.7328,.6068,0;6.9552,3.0005,0;.8675,-1.4978,0;-2.1493,6.5304,0;-3.325,-6.6622,0;-5.2285,1.1345,0;-4.6432,7.2429,0;-.8332,-7.382,0;-4.5911,-1.3796,0;-1.5124,4.0137,0;-3.9545,-4.1437,0;1.3226,-2.6024,0;-1.5182,1.8762,0;-3.3728,2.9499,0;-2.091,-3.0853,0;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;3.9084,-.2548,0;-3.8361,6.1306,0;-1.637,-6.2673,0;-4.0351,-.1229,0;-5.1454,5.5822,0;-.3262,-5.7228,0;-2.903,-.9792,0;-2.7032,5.2756,0;-2.7674,-5.409,0;-3.8653,1.2863,0;-5.4324,4.8022,0;-.0368,-4.9437,0;-1.591,-.4246,0;-2.8806,3.8622,0;-2.5859,-3.9961,0;-2.5542,1.8432,0;-6.5167,3.5424,0;-5.7558,2.8936,0;-6.4606,2.8375,0;1.0512,-3.687,0;.2921,-3.036,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;6.9563,3.5005,0;.4343,-1.7476,0;-2.1478,7.0304,0;-3.328,-7.1622,0;-5.6615,.8845,0;-5.0747,7.4954,0;-.4024,-7.6358,0;-4.5926,-1.8796,0;-1.0787,4.2624,0;-4.389,-4.3911,0;1.8141,-2.6946,0;
Duplicates	ChEBI189510_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189510_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189510_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189510_s0.sdf