CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184551_s0 (99251)

Formula C₃₉H₅₀O₂₄

MW 902.81

InChIKey WGIYIIVVCUJTAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 63

Number_Rings 7

Number_Bonds 119

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 24

HB_Donor 14

HB_Acceptor 15

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -4.33

logP -4.7167

PSA 387.27

MR 202.961

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -952.61712

PM7_Total_Energy_ev -12550.64964

PM7_Electronic_Energy_ev -164507.39552

PM7_Dipole_Debye 5.56392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 668.55

PM7_COSMO_Volue_cubic_ang 1007.86

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 2.8752016853932583

OPENEYE_Name 3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-6-methyl-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]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(C(O6)C)O)OC7C(C(C(C(O7)CO)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3[C@@H](O[C@@H]([C@@H]([C@H]3O)O)CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)O[C@H]([C@@H]2O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3

InChI_3D 1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3/t11-,12-,18-,19+,21-,22-,23-,24-,26-,27-,28+,29-,30-,31-,33-,35+,36-,37+,38+,39-/m0/s1

AuxInfo 1/0/N:36,37,1,2,3,4,6,5,38,39,28,29,7,10,11,12,9,30,31,8,20,23,21,22,14,16,17,18,25,24,26,13,19,15,27,34,32,33,35,59,46,47,48,52,55,53,54,40,49,50,51,57,56,58,63,43,42,41,44,45,61,60,62/E:(3,4)(5,6)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s16;s17;s18;s19;s17;s16;s19;s18;s20;s23;s21;s22;s24;s26;s25;s27;s28;s29;s30;s31;d14;s9s13;s29s33;s28s34;s30s32;s31s35;s10;s11;s12;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s38;s15s35;s19s32;s27s33;s34s39;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/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;-1.2165,-6.2279,0;13.0248,-.8889,0;4.6855,-4.3418,0;8.6893,-1.9759,0;-.5765,-6.9963,0;12.6843,.0514,0;3.7,-4.1722,0;9.038,-2.9131,0;12.3852,-1.6576,0;-.8766,-5.2874,0;7.7042,-1.8035,0;5.3296,-3.5768,0;.4135,-6.8224,0;8.3952,-3.6859,0;11.6941,.2247,0;3.355,-3.2281,0;11.395,-1.4843,0;7.0614,-2.5763,0;.1135,-5.1136,0;4.9846,-2.6326,0;2.1355,-7.1343,0;7.8101,-5.3352,0;10.1809,1.1038,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4036,-3.5214,0;.7636,-5.8802,0;11.0445,-.5423,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-2.7323,-5.3533,0;14.1526,-2.2269,0;6.2013,-5.2164,0;-2.0944,-7.8673,0;14.4079,.3541,0;3.7056,-5.9222,0;10.1698,-4.2479,0;11.7903,-3.3034,0;-.877,-3.5374,0;6.1858,-.9335,0;9.3163,1.6061,0;4.9893,-.8827,0;10.4111,-1.6631,0;6.1955,-3.0765,0;.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;-1.5386,-6.6104,0;13.4577,-.6387,0;4.5156,-4.812,0;8.6877,-1.4759,0;-.4063,-7.4664,0;12.6841,.5514,0;3.2078,-4.2602,0;9.4695,-2.6605,0;12.819,-1.9062,0;-1.3691,-5.2012,0;7.8742,-1.3333,0;5.6507,-3.96,0;.4122,-7.3224,0;8.8297,-3.9332,0;11.8655,.6945,0;3.0316,-2.8468,0;11.3966,-1.9843,0;6.7391,-2.194,0;-.0581,-4.6439,0;5.4771,-2.5462,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;8.2813,-5.5024,0;7.3388,-5.168,0;7.6429,-5.8064,0;10.4321,1.5361,0;9.9298,.6714,0;1.5909,-3.6758,0;2.0937,-4.5402,0;6.9563,3.5005,0;-.869,2.0031,0;.4343,-1.7476,0;-3.1653,-5.6034,0;14.6448,-2.139,0;6.2015,-5.7164,0;-2.0957,-8.3673,0;14.5792,.8239,0;3.2734,-6.1736,0;10.6618,-4.1585,0;12.1125,-3.6857,0;-1.3101,-3.2875,0;6.1842,-.4335,0;9.3176,2.1061,0;

Duplicates ChEBI184551_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184551_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184551_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184551_s0.sdf

Formula	C₃₉H₅₀O₂₄
MW	902.81
InChIKey	WGIYIIVVCUJTAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	63
Number_Rings	7
Number_Bonds	119
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	24
HB_Donor	14
HB_Acceptor	15
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-4.33
logP	-4.7167
PSA	387.27
MR	202.961
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-952.61712
PM7_Total_Energy_ev	-12550.64964
PM7_Electronic_Energy_ev	-164507.39552
PM7_Dipole_Debye	5.56392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	668.55
PM7_COSMO_Volue_cubic_ang	1007.86
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	2.8752016853932583
OPENEYE_Name	3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-6-methyl-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]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(C(O6)C)O)OC7C(C(C(C(O7)CO)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@H]3[C@@H](O[C@@H]([C@@H]([C@H]3O)O)CO[C@H]3O[C@@H](C)[C@@H]([C@@H]([C@@H]3O)O)O)Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(cc3)O)O[C@H]([C@@H]2O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3
InChI_3D	1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3/t11-,12-,18-,19+,21-,22-,23-,24-,26-,27-,28+,29-,30-,31-,33-,35+,36-,37+,38+,39-/m0/s1
AuxInfo	1/0/N:36,37,1,2,3,4,6,5,38,39,28,29,7,10,11,12,9,30,31,8,20,23,21,22,14,16,17,18,25,24,26,13,19,15,27,34,32,33,35,59,46,47,48,52,55,53,54,40,49,50,51,57,56,58,63,43,42,41,44,45,61,60,62/E:(3,4)(5,6)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s16;s17;s18;s19;s17;s16;s19;s18;s20;s23;s21;s22;s24;s26;s25;s27;s28;s29;s30;s31;d14;s9s13;s29s33;s28s34;s30s32;s31s35;s10;s11;s12;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s38;s15s35;s19s32;s27s33;s34s39;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s36;s36;s37;s37;s37;s38;s38;s39;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;/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;-1.2165,-6.2279,0;13.0248,-.8889,0;4.6855,-4.3418,0;8.6893,-1.9759,0;-.5765,-6.9963,0;12.6843,.0514,0;3.7,-4.1722,0;9.038,-2.9131,0;12.3852,-1.6576,0;-.8766,-5.2874,0;7.7042,-1.8035,0;5.3296,-3.5768,0;.4135,-6.8224,0;8.3952,-3.6859,0;11.6941,.2247,0;3.355,-3.2281,0;11.395,-1.4843,0;7.0614,-2.5763,0;.1135,-5.1136,0;4.9846,-2.6326,0;2.1355,-7.1343,0;7.8101,-5.3352,0;10.1809,1.1038,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.4036,-3.5214,0;.7636,-5.8802,0;11.0445,-.5423,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;-2.7323,-5.3533,0;14.1526,-2.2269,0;6.2013,-5.2164,0;-2.0944,-7.8673,0;14.4079,.3541,0;3.7056,-5.9222,0;10.1698,-4.2479,0;11.7903,-3.3034,0;-.877,-3.5374,0;6.1858,-.9335,0;9.3163,1.6061,0;4.9893,-.8827,0;10.4111,-1.6631,0;6.1955,-3.0765,0;.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;-1.5386,-6.6104,0;13.4577,-.6387,0;4.5156,-4.812,0;8.6877,-1.4759,0;-.4063,-7.4664,0;12.6841,.5514,0;3.2078,-4.2602,0;9.4695,-2.6605,0;12.819,-1.9062,0;-1.3691,-5.2012,0;7.8742,-1.3333,0;5.6507,-3.96,0;.4122,-7.3224,0;8.8297,-3.9332,0;11.8655,.6945,0;3.0316,-2.8468,0;11.3966,-1.9843,0;6.7391,-2.194,0;-.0581,-4.6439,0;5.4771,-2.5462,0;2.0464,-7.6263,0;2.2246,-6.6423,0;2.6275,-7.2234,0;8.2813,-5.5024,0;7.3388,-5.168,0;7.6429,-5.8064,0;10.4321,1.5361,0;9.9298,.6714,0;1.5909,-3.6758,0;2.0937,-4.5402,0;6.9563,3.5005,0;-.869,2.0031,0;.4343,-1.7476,0;-3.1653,-5.6034,0;14.6448,-2.139,0;6.2015,-5.7164,0;-2.0957,-8.3673,0;14.5792,.8239,0;3.2734,-6.1736,0;10.6618,-4.1585,0;12.1125,-3.6857,0;-1.3101,-3.2875,0;6.1842,-.4335,0;9.3176,2.1061,0;
Duplicates	ChEBI184551_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184551_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184551_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184551_s0.sdf