CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186435_s0 (100966)

Formula C₄₃H₅₆O₂₄

MW 956.9

InChIKey OKXOYLXOYZRYCB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 67

Number_Rings 7

Number_Bonds 129

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 24

HB_Donor 14

HB_Acceptor 15

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -3.12

logP -4.3348

PSA 387.27

MR 220.751

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -934.3151

PM7_Total_Energy_ev -13122.47056

PM7_Electronic_Energy_ev -169918.39592

PM7_Dipole_Debye 4.3365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.749

PM7_COSMO_Area_square_ang 769.01

PM7_COSMO_Volue_cubic_ang 1078.5

PM7_Electron_Affinity_ev 0.749

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.8765

PM7_Electronigativity_ev 4.8765

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.8807089339794065

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

SMILES c1cc(ccc1c2c(c(=O)c3ccc(c(c3o2)CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2CC=C(C)C)oc(c(c3=O)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O[C@H]2O[C@@H](O)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C43H56O24/c1-14(2)4-9-18-20(60-43-38(30(54)26(50)22(13-45)62-43)65-40-32(56)27(51)25(49)21(12-44)61-40)11-10-19-24(48)36(34(63-35(18)19)16-5-7-17(46)8-6-16)64-42-37(29(53)23(47)15(3)59-42)66-41-33(57)28(52)31(55)39(58)67-41/h4-8,10-11,15,21-23,25-33,37-47,49-58H,9,12-13H2,1-3H3

InChI_3D 1S/C43H56O24/c1-14(2)4-9-18-20(60-43-38(30(54)26(50)22(13-45)62-43)65-40-32(56)27(51)25(49)21(12-44)61-40)11-10-19-24(48)36(34(63-35(18)19)16-5-7-17(46)8-6-16)64-42-37(29(53)23(47)15(3)59-42)66-41-33(57)28(52)31(55)39(58)67-41/h4-8,10-11,15,21-23,25-33,37-47,49-58H,9,12-13H2,1-3H3/t15-,21-,22+,23-,25-,26-,27-,28-,29-,30-,31+,32-,33-,37-,38+,39+,40+,41-,42+,43+/m0/s1

AuxInfo 1/0/N:38,39,40,16,1,2,4,5,41,3,6,42,43,17,30,7,11,9,8,12,31,32,23,14,22,24,18,21,19,20,26,25,27,13,10,15,29,28,34,33,35,37,36,62,63,50,56,44,55,57,51,54,52,53,59,58,60,61,46,64,47,48,45,65,66,67,49/E:(1,2)(5,6)(7,8)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;s7;s8;d13s14;;d16;;;;;s18;s19;s20;s18;s21;s21;s20;s19;s23;s22;s24;s25;s26;s27;s28;s29;s17;s17;s30;s9s16;s31;s32;d14;s10s13;s30s37;s31s33;s32s36;s34s35;s11;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s42;s43;s12s36;s15s37;s28s33;s29s35;s1;s2;s3;s4;s5;s6;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;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;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.867,4.2638,0;1.7329,4.7641,0;-3.6674,5.6599,0;4.037,-3.9651,0;-3.713,.2595,0;8.6902,-1.224,0;-4.6534,5.4929,0;3.0515,-3.7955,0;-3.0731,-.509,0;-3.0254,4.8932,0;9.0389,-2.1612,0;7.7051,-1.0516,0;-3.3728,1.1999,0;4.6811,-3.2001,0;2.7065,-2.8514,0;-5.0009,4.5497,0;-2.083,-.3354,0;-3.3729,3.9499,0;8.3961,-2.934,0;7.0623,-1.8244,0;-2.3827,1.3736,0;4.3361,-2.2559,0;1.7325,5.7641,0;2.5991,4.2644,0;1.1938,-3.7313,0;.8674,3.2638,0;-6.1362,3.218,0;-2.0881,-2.0854,0;2.5999,-1.5032,0;2.6052,1.5109,0;3.3471,-2.0768,0;-4.3624,3.7734,0;-1.7328,.6068,0;7.4045,-2.7695,0;6.9552,3.0005,0;-2.1493,6.5304,0;5.5528,-4.8396,0;-5.2285,1.1345,0;8.6845,.526,0;-4.6432,7.2429,0;3.0571,-5.5455,0;-4.5912,-1.3796,0;-1.5124,4.0137,0;10.549,-1.2769,0;6.8375,-.5544,0;9.917,-3.7996,0;-6.785,2.457,0;-2.091,-3.0853,0;-1.5182,1.8762,0;4.3408,-.5059,0;-3.3728,2.9499,0;6.1964,-2.3246,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.4339,4.5136,0;-3.8361,6.1306,0;3.8671,-4.4353,0;-4.0351,-.1229,0;9.1821,-1.1346,0;-5.1454,5.5822,0;2.5593,-3.8834,0;-2.903,-.9792,0;-2.7032,5.2756,0;9.3623,-2.5426,0;7.8751,-.5814,0;-3.8653,1.2863,0;5.0022,-3.5833,0;2.3831,-2.47,0;-5.4324,4.8022,0;-1.591,-.4246,0;-2.8806,3.8622,0;8.2289,-3.4052,0;6.74,-1.4421,0;-2.5542,1.8432,0;4.8286,-2.1694,0;1.2325,5.7639,0;2.2325,5.7643,0;1.7324,6.2641,0;2.8489,4.6975,0;2.3492,3.8313,0;3.0322,4.0146,0;1.4452,-4.1635,0;.9424,-3.299,0;.7616,-3.9826,0;1.3674,3.264,0;.3674,3.2636,0;-6.5167,3.5424,0;-5.7558,2.8936,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;6.9563,3.5005,0;-2.1478,7.0304,0;5.553,-5.3396,0;-5.6615,.8845,0;9.1167,.7774,0;-5.0747,7.4954,0;2.6249,-5.7969,0;-4.5926,-1.8796,0;-1.0787,4.2624,0;10.9836,-1.5242,0;6.8359,-.0544,0;9.9201,-4.2996,0;-7.2767,2.5477,0;-2.5247,-3.3341,0;

Duplicates ChEBI186435_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186435_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186435_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186435_s0.sdf

Formula	C₄₃H₅₆O₂₄
MW	956.9
InChIKey	OKXOYLXOYZRYCB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	67
Number_Rings	7
Number_Bonds	129
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	24
HB_Donor	14
HB_Acceptor	15
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-3.12
logP	-4.3348
PSA	387.27
MR	220.751
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-934.3151
PM7_Total_Energy_ev	-13122.47056
PM7_Electronic_Energy_ev	-169918.39592
PM7_Dipole_Debye	4.3365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.749
PM7_COSMO_Area_square_ang	769.01
PM7_COSMO_Volue_cubic_ang	1078.5
PM7_Electron_Affinity_ev	0.749
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.8765
PM7_Electronigativity_ev	4.8765
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.8807089339794065
OPENEYE_Name	7-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5,6-tetrahydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3ccc(c(c3o2)CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2CC=C(C)C)oc(c(c3=O)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O[C@H]2O[C@@H](O)[C@@H]([C@@H]([C@@H]2O)O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C43H56O24/c1-14(2)4-9-18-20(60-43-38(30(54)26(50)22(13-45)62-43)65-40-32(56)27(51)25(49)21(12-44)61-40)11-10-19-24(48)36(34(63-35(18)19)16-5-7-17(46)8-6-16)64-42-37(29(53)23(47)15(3)59-42)66-41-33(57)28(52)31(55)39(58)67-41/h4-8,10-11,15,21-23,25-33,37-47,49-58H,9,12-13H2,1-3H3
InChI_3D	1S/C43H56O24/c1-14(2)4-9-18-20(60-43-38(30(54)26(50)22(13-45)62-43)65-40-32(56)27(51)25(49)21(12-44)61-40)11-10-19-24(48)36(34(63-35(18)19)16-5-7-17(46)8-6-16)64-42-37(29(53)23(47)15(3)59-42)66-41-33(57)28(52)31(55)39(58)67-41/h4-8,10-11,15,21-23,25-33,37-47,49-58H,9,12-13H2,1-3H3/t15-,21-,22+,23-,25-,26-,27-,28-,29-,30-,31+,32-,33-,37-,38+,39+,40+,41-,42+,43+/m0/s1
AuxInfo	1/0/N:38,39,40,16,1,2,4,5,41,3,6,42,43,17,30,7,11,9,8,12,31,32,23,14,22,24,18,21,19,20,26,25,27,13,10,15,29,28,34,33,35,37,36,62,63,50,56,44,55,57,51,54,52,53,59,58,60,61,46,64,47,48,45,65,66,67,49/E:(1,2)(5,6)(7,8)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;d8s9;s4d5;s6d9;s7;s8;d13s14;;d16;;;;;s18;s19;s20;s18;s21;s21;s20;s19;s23;s22;s24;s25;s26;s27;s28;s29;s17;s17;s30;s9s16;s31;s32;d14;s10s13;s30s37;s31s33;s32s36;s34s35;s11;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s34;s42;s43;s12s36;s15s37;s28s33;s29s35;s1;s2;s3;s4;s5;s6;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s42;s42;s43;s43;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;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;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.867,4.2638,0;1.7329,4.7641,0;-3.6674,5.6599,0;4.037,-3.9651,0;-3.713,.2595,0;8.6902,-1.224,0;-4.6534,5.4929,0;3.0515,-3.7955,0;-3.0731,-.509,0;-3.0254,4.8932,0;9.0389,-2.1612,0;7.7051,-1.0516,0;-3.3728,1.1999,0;4.6811,-3.2001,0;2.7065,-2.8514,0;-5.0009,4.5497,0;-2.083,-.3354,0;-3.3729,3.9499,0;8.3961,-2.934,0;7.0623,-1.8244,0;-2.3827,1.3736,0;4.3361,-2.2559,0;1.7325,5.7641,0;2.5991,4.2644,0;1.1938,-3.7313,0;.8674,3.2638,0;-6.1362,3.218,0;-2.0881,-2.0854,0;2.5999,-1.5032,0;2.6052,1.5109,0;3.3471,-2.0768,0;-4.3624,3.7734,0;-1.7328,.6068,0;7.4045,-2.7695,0;6.9552,3.0005,0;-2.1493,6.5304,0;5.5528,-4.8396,0;-5.2285,1.1345,0;8.6845,.526,0;-4.6432,7.2429,0;3.0571,-5.5455,0;-4.5912,-1.3796,0;-1.5124,4.0137,0;10.549,-1.2769,0;6.8375,-.5544,0;9.917,-3.7996,0;-6.785,2.457,0;-2.091,-3.0853,0;-1.5182,1.8762,0;4.3408,-.5059,0;-3.3728,2.9499,0;6.1964,-2.3246,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.4339,4.5136,0;-3.8361,6.1306,0;3.8671,-4.4353,0;-4.0351,-.1229,0;9.1821,-1.1346,0;-5.1454,5.5822,0;2.5593,-3.8834,0;-2.903,-.9792,0;-2.7032,5.2756,0;9.3623,-2.5426,0;7.8751,-.5814,0;-3.8653,1.2863,0;5.0022,-3.5833,0;2.3831,-2.47,0;-5.4324,4.8022,0;-1.591,-.4246,0;-2.8806,3.8622,0;8.2289,-3.4052,0;6.74,-1.4421,0;-2.5542,1.8432,0;4.8286,-2.1694,0;1.2325,5.7639,0;2.2325,5.7643,0;1.7324,6.2641,0;2.8489,4.6975,0;2.3492,3.8313,0;3.0322,4.0146,0;1.4452,-4.1635,0;.9424,-3.299,0;.7616,-3.9826,0;1.3674,3.264,0;.3674,3.2636,0;-6.5167,3.5424,0;-5.7558,2.8936,0;-2.5881,-2.0839,0;-1.5881,-2.0868,0;6.9563,3.5005,0;-2.1478,7.0304,0;5.553,-5.3396,0;-5.6615,.8845,0;9.1167,.7774,0;-5.0747,7.4954,0;2.6249,-5.7969,0;-4.5926,-1.8796,0;-1.0787,4.2624,0;10.9836,-1.5242,0;6.8359,-.0544,0;9.9201,-4.2996,0;-7.2767,2.5477,0;-2.5247,-3.3341,0;
Duplicates	ChEBI186435_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186435_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186435_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186435_s0.sdf