CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192065_s0 (105753)

Formula C₃₉H₅₀O₂₀

MW 838.81

InChIKey SFPBPCAQVDGNMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 59

Number_Rings 6

Number_Bonds 114

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 20

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -1.84

logP -2.1079

PSA 317.35

MR 199.667

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -781.1366

PM7_Total_Energy_ev -11369.31396

PM7_Electronic_Energy_ev -147048.41957

PM7_Dipole_Debye 7.93762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.013

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 634.35

PM7_COSMO_Volue_cubic_ang 966.36

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.013

PM7_Energy_Gap_ev 8.292

PM7_Global_Hardness_ev 4.146

PM7_Global_Softness_ev 0.241196333815726

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -1.0365

PM7_Electrophilicity_ev 2.8566918716835503

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)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)O)O)O

InChI 1/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3

InChI_3D 1S/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3/t15-,21-,22+,24-,25-,26+,28-,29-,30-,31-,32-,33-,37-,38-,39-/m0/s1

AuxInfo 1/0/N:33,34,35,36,16,1,2,3,4,37,5,38,39,17,27,6,10,8,11,12,28,29,7,21,22,23,14,18,19,20,26,24,25,13,9,15,32,30,31,55,45,49,50,51,40,46,47,48,54,52,53,57,59,42,56,43,44,41,58/E:(1,2)(6,7)(8,9)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;;s18;s19;s20;s19;s20;s18;s21;s22;s23;s24;s25;s26;s17;s17;s27;;s8s16;s28;s29;d14;s9s13;s27s32;s28s30;s29s31;s11;s18;s19;s20;s21;s22;s23;s24;s25;s26;s38;s12s30;s10s36;s15s31;s32s39;s1;s2;s3;s4;s5;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;1.7331,4.0141,0;11.1685,-5.511,0;-3.3584,.3957,0;5.2766,-3.5934,0;10.5243,-6.276,0;-3.7096,1.332,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;10.8335,-4.5687,0;9.5352,-6.0968,0;-3.0688,2.1065,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;9.8444,-4.3896,0;1.7328,5.0141,0;2.5993,3.5144,0;7.8116,-6.3995,0;7.82,2.4985,0;.8676,2.5138,0;-2.4882,3.7574,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.1903,-5.1527,0;-2.0768,1.9447,0;5.9766,-1.7088,0;.8675,-1.4978,0;12.6889,-4.6445,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;12.0375,-7.1551,0;-5.2173,.4436,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;10.8434,-2.8188,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9552,3.0005,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;.4342,3.7636,0;11.4885,-5.8952,0;-3.8501,.305,0;5.444,-4.0645,0;10.3516,-6.7452,0;-4.034,1.7125,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;11.3265,-4.4852,0;9.5339,-6.5968,0;-3.504,2.3526,0;6.9384,-2.1072,0;-1.4088,.6191,0;4.4946,-1.7935,0;10.0185,-3.9209,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;7.8981,-6.8919,0;7.7251,-5.907,0;7.3191,-6.486,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;.3676,2.5136,0;1.3676,2.514,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.3747,-2.9439,0;7.8673,-3.8056,0;1.3004,-1.748,0;13.1205,-4.897,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;12.0361,-7.6551,0;-5.6525,.6898,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;11.2778,-2.5712,0;-2.4819,5.0802,0;

Duplicates ChEBI192065_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192065_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192065_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192065_s0.sdf

Formula	C₃₉H₅₀O₂₀
MW	838.81
InChIKey	SFPBPCAQVDGNMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	59
Number_Rings	6
Number_Bonds	114
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	20
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-1.84
logP	-2.1079
PSA	317.35
MR	199.667
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-781.1366
PM7_Total_Energy_ev	-11369.31396
PM7_Electronic_Energy_ev	-147048.41957
PM7_Dipole_Debye	7.93762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.013
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	634.35
PM7_COSMO_Volue_cubic_ang	966.36
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.013
PM7_Energy_Gap_ev	8.292
PM7_Global_Hardness_ev	4.146
PM7_Global_Softness_ev	0.241196333815726
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-1.0365
PM7_Electrophilicity_ev	2.8566918716835503
OPENEYE_Name	5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-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-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c(c(cc3O)OC4C(C(C(C(O4)CO)O)O)O)CC=C(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)C)O)O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O[C@H]3O[C@@H](CO)[C@@H]([C@@H]([C@@H]3O)O)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)O)O)O
InChI	1/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3
InChI_3D	1S/C39H50O20/c1-14(2)5-10-18-20(55-38-32(50)29(47)25(43)21(12-40)56-38)11-19(41)23-27(45)36(34(58-35(18)23)16-6-8-17(52-4)9-7-16)59-39-33(51)30(48)26(44)22(57-39)13-53-37-31(49)28(46)24(42)15(3)54-37/h5-9,11,15,21-22,24-26,28-33,37-44,46-51H,10,12-13H2,1-4H3/t15-,21-,22+,24-,25-,26+,28-,29-,30-,31-,32-,33-,37-,38-,39-/m0/s1
AuxInfo	1/0/N:33,34,35,36,16,1,2,3,4,37,5,38,39,17,27,6,10,8,11,12,28,29,7,21,22,23,14,18,19,20,26,24,25,13,9,15,32,30,31,55,45,49,50,51,40,46,47,48,54,52,53,57,59,42,56,43,44,41,58/E:(1,2)(6,7)(8,9)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d7s8;s3d4;d5s7;s5d8;s6;s7;d13s14;;d16;;;;s18;s19;s20;s19;s20;s18;s21;s22;s23;s24;s25;s26;s17;s17;s27;;s8s16;s28;s29;d14;s9s13;s27s32;s28s30;s29s31;s11;s18;s19;s20;s21;s22;s23;s24;s25;s26;s38;s12s30;s10s36;s15s31;s32s39;s1;s2;s3;s4;s5;s16;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;1.7331,4.0141,0;11.1685,-5.511,0;-3.3584,.3957,0;5.2766,-3.5934,0;10.5243,-6.276,0;-3.7096,1.332,0;6.263,-3.4291,0;-2.3728,.226,0;4.6366,-2.8249,0;10.8335,-4.5687,0;9.5352,-6.0968,0;-3.0688,2.1065,0;6.613,-2.4868,0;-1.732,1.0005,0;4.9866,-1.8826,0;9.8444,-4.3896,0;1.7328,5.0141,0;2.5993,3.5144,0;7.8116,-6.3995,0;7.82,2.4985,0;.8676,2.5138,0;-2.4882,3.7574,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;9.1903,-5.1527,0;-2.0768,1.9447,0;5.9766,-1.7088,0;.8675,-1.4978,0;12.6889,-4.6445,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;12.0375,-7.1551,0;-5.2173,.4436,0;6.248,-5.179,0;-1.5038,-.2688,0;3.7734,-2.3201,0;10.8434,-2.8188,0;-2.1564,4.7007,0;-.8675,1.5031,0;6.9552,3.0005,0;4.9893,-.8827,0;8.9827,-3.8822,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;-.4327,-.2506,0;.4342,3.7636,0;11.4885,-5.8952,0;-3.8501,.305,0;5.444,-4.0645,0;10.3516,-6.7452,0;-4.034,1.7125,0;6.7547,-3.5197,0;-2.5415,-.2447,0;4.3134,-3.2064,0;11.3265,-4.4852,0;9.5339,-6.5968,0;-3.504,2.3526,0;6.9384,-2.1072,0;-1.4088,.6191,0;4.4946,-1.7935,0;10.0185,-3.9209,0;1.2328,5.0139,0;2.2328,5.0143,0;1.7326,5.5141,0;2.8492,3.9475,0;2.3495,3.0813,0;3.0324,3.2646,0;7.8981,-6.8919,0;7.7251,-5.907,0;7.3191,-6.486,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;.3676,2.5136,0;1.3676,2.514,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.3747,-2.9439,0;7.8673,-3.8056,0;1.3004,-1.748,0;13.1205,-4.897,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;12.0361,-7.6551,0;-5.6525,.6898,0;6.6789,-5.4327,0;-1.5008,-.7688,0;3.339,-2.5676,0;11.2778,-2.5712,0;-2.4819,5.0802,0;
Duplicates	ChEBI192065_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192065_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192065_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192065_s0.sdf