CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190033_s0 (104129)

Formula C₃₉H₅₀O₂₆

MW 934.81

InChIKey KVPHQBGTGFAPTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 65

Number_Rings 7

Number_Bonds 121

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 26

HB_Donor 16

HB_Acceptor 17

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -5.49

logP -6.3898

PSA 427.73

MR 205.884

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1024.13521

PM7_Total_Energy_ev -13140.92451

PM7_Electronic_Energy_ev -166102.2924

PM7_Dipole_Debye 6.31224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.113

PM7_LUMO_Energy_ev -1.114

PM7_COSMO_Area_square_ang 745.16

PM7_COSMO_Volue_cubic_ang 1007.42

PM7_Electron_Affinity_ev 1.114

PM7_Ionization_Energy_ev 9.113

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.268893892986623

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O

InChI 1/C39H50O26/c1-10-21(46)26(51)30(55)36(57-10)58-12-5-15(45)20-16(6-12)59-32(11-2-3-13(43)14(44)4-11)33(25(20)50)63-38-35(29(54)24(49)18(8-41)61-38)65-39-34(28(53)23(48)19(9-42)62-39)64-37-31(56)27(52)22(47)17(7-40)60-37/h2-6,10,17-19,21-24,26-31,34-49,51-56H,7-9H2,1H3

InChI_3D 1S/C39H50O26/c1-10-21(46)26(51)30(55)36(57-10)58-12-5-15(45)20-16(6-12)59-32(11-2-3-13(43)14(44)4-11)33(25(20)50)63-38-35(29(54)24(49)18(8-41)61-38)65-39-34(28(53)23(48)19(9-42)62-39)64-37-31(56)27(52)22(47)17(7-40)60-37/h2-6,10,17-19,21-24,26-31,34-49,51-56H,7-9H2,1H3/t10-,17-,18+,19-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,34-,35+,36+,37+,38-,39+/m0/s1

AuxInfo 1/0/N:36,1,2,3,5,4,37,38,39,28,6,11,9,10,12,8,29,30,31,7,20,21,23,22,14,16,17,19,18,24,25,13,15,27,26,32,33,34,35,59,60,61,46,47,48,53,54,56,55,40,49,50,52,51,57,58,42,62,41,43,44,45,63,64,65/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;s16;s17;s18;s19;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;d14;s8s13;s28s32;s29s33;s30s34;s31s35;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s37;s38;s39;s11s32;s15s34;s27s33;s26s35;s1;s2;s3;s4;s5;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;s38;s38;s39;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.009,.7688,0;7.7179,-11.0915,0;4.6855,-4.3418,0;8.4198,-6.8061,0;-4.3602,1.7051,0;8.7043,-10.9272,0;3.7,-4.1722,0;9.0684,-6.0449,0;-3.0235,.5991,0;7.0779,-10.323,0;5.3296,-3.5768,0;7.4353,-6.6308,0;-3.7195,2.4796,0;9.0543,-9.9849,0;3.355,-3.2281,0;8.7289,-5.0987,0;-2.3827,1.3736,0;7.4279,-9.3807,0;4.9846,-2.6326,0;7.0958,-5.6846,0;-3.1388,4.1304,0;9.7052,-9.2257,0;1.8423,-4.108,0;8.7439,-3.3488,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;8.4179,-9.2069,0;3.9956,-2.4535,0;7.7409,-4.9138,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-3.9986,-.9812,0;6.1974,-11.9579,0;5.5517,-4.8415,0;8.0744,-7.7445,0;-5.868,.8167,0;8.6894,-12.6771,0;3.7056,-5.9222,0;10.1845,-7.3928,0;-1.5027,-.2669,0;5.5673,-9.4395,0;10.356,-8.4665,0;.9779,-4.6108,0;8.7524,-2.3488,0;-1.5182,1.8762,0;4.9893,-.8827,0;7.4306,-8.3808,0;6.4536,-4.9181,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;7.8853,-11.5626,0;4.5156,-4.812,0;8.8514,-7.0585,0;-4.6847,2.0855,0;9.196,-11.0178,0;3.2078,-4.2602,0;9.5028,-5.7973,0;-3.1921,.1284,0;6.7547,-10.7046,0;5.7625,-3.3267,0;6.9426,-6.7158,0;-4.1547,2.7257,0;9.4852,-10.2386,0;3.0316,-2.8468,0;9.2219,-5.0151,0;-2.0594,.9921,0;6.9359,-9.2916,0;5.4771,-2.5462,0;6.6622,-5.9335,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;10.0848,-9.5511,0;9.3256,-8.9003,0;2.0937,-4.5402,0;1.5909,-3.6758,0;9.2439,-3.3531,0;8.2439,-3.3445,0;7.3841,2.7412,0;5.6556,4.2593,0;.4343,-1.7476,0;-4.4301,-1.2338,0;6.1946,-12.4579,0;5.5519,-5.3415,0;8.3944,-8.1287,0;-6.3032,1.0628,0;9.1202,-12.9308,0;3.2734,-6.1736,0;10.6774,-7.3092,0;-1.4997,-.7669,0;5.1329,-9.6871,0;10.8475,-8.5585,0;.9795,-5.1108,0;8.3216,-2.0951,0;

Duplicates ChEBI190033_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190033_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190033_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190033_s0.sdf

Formula	C₃₉H₅₀O₂₆
MW	934.81
InChIKey	KVPHQBGTGFAPTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	65
Number_Rings	7
Number_Bonds	121
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	26
HB_Donor	16
HB_Acceptor	17
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-5.49
logP	-6.3898
PSA	427.73
MR	205.884
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1024.13521
PM7_Total_Energy_ev	-13140.92451
PM7_Electronic_Energy_ev	-166102.2924
PM7_Dipole_Debye	6.31224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.113
PM7_LUMO_Energy_ev	-1.114
PM7_COSMO_Area_square_ang	745.16
PM7_COSMO_Volue_cubic_ang	1007.42
PM7_Electron_Affinity_ev	1.114
PM7_Ionization_Energy_ev	9.113
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.268893892986623
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-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-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O)O
InChI	1/C39H50O26/c1-10-21(46)26(51)30(55)36(57-10)58-12-5-15(45)20-16(6-12)59-32(11-2-3-13(43)14(44)4-11)33(25(20)50)63-38-35(29(54)24(49)18(8-41)61-38)65-39-34(28(53)23(48)19(9-42)62-39)64-37-31(56)27(52)22(47)17(7-40)60-37/h2-6,10,17-19,21-24,26-31,34-49,51-56H,7-9H2,1H3
InChI_3D	1S/C39H50O26/c1-10-21(46)26(51)30(55)36(57-10)58-12-5-15(45)20-16(6-12)59-32(11-2-3-13(43)14(44)4-11)33(25(20)50)63-38-35(29(54)24(49)18(8-41)61-38)65-39-34(28(53)23(48)19(9-42)62-39)64-37-31(56)27(52)22(47)17(7-40)60-37/h2-6,10,17-19,21-24,26-31,34-49,51-56H,7-9H2,1H3/t10-,17-,18+,19-,21-,22-,23-,24-,26-,27-,28-,29-,30-,31-,34-,35+,36+,37+,38-,39+/m0/s1
AuxInfo	1/0/N:36,1,2,3,5,4,37,38,39,28,6,11,9,10,12,8,29,30,31,7,20,21,23,22,14,16,17,19,18,24,25,13,15,27,26,32,33,34,35,59,60,61,46,47,48,53,54,56,55,40,49,50,52,51,57,58,42,62,41,43,44,45,63,64,65/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;;s16;s17;s18;s19;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;d14;s8s13;s28s32;s29s33;s30s34;s31s35;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s37;s38;s39;s11s32;s15s34;s27s33;s26s35;s1;s2;s3;s4;s5;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;s38;s38;s39;s39;s46;s47;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-4.009,.7688,0;7.7179,-11.0915,0;4.6855,-4.3418,0;8.4198,-6.8061,0;-4.3602,1.7051,0;8.7043,-10.9272,0;3.7,-4.1722,0;9.0684,-6.0449,0;-3.0235,.5991,0;7.0779,-10.323,0;5.3296,-3.5768,0;7.4353,-6.6308,0;-3.7195,2.4796,0;9.0543,-9.9849,0;3.355,-3.2281,0;8.7289,-5.0987,0;-2.3827,1.3736,0;7.4279,-9.3807,0;4.9846,-2.6326,0;7.0958,-5.6846,0;-3.1388,4.1304,0;9.7052,-9.2257,0;1.8423,-4.108,0;8.7439,-3.3488,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;8.4179,-9.2069,0;3.9956,-2.4535,0;7.7409,-4.9138,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-3.9986,-.9812,0;6.1974,-11.9579,0;5.5517,-4.8415,0;8.0744,-7.7445,0;-5.868,.8167,0;8.6894,-12.6771,0;3.7056,-5.9222,0;10.1845,-7.3928,0;-1.5027,-.2669,0;5.5673,-9.4395,0;10.356,-8.4665,0;.9779,-4.6108,0;8.7524,-2.3488,0;-1.5182,1.8762,0;4.9893,-.8827,0;7.4306,-8.3808,0;6.4536,-4.9181,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;-4.5007,.678,0;7.8853,-11.5626,0;4.5156,-4.812,0;8.8514,-7.0585,0;-4.6847,2.0855,0;9.196,-11.0178,0;3.2078,-4.2602,0;9.5028,-5.7973,0;-3.1921,.1284,0;6.7547,-10.7046,0;5.7625,-3.3267,0;6.9426,-6.7158,0;-4.1547,2.7257,0;9.4852,-10.2386,0;3.0316,-2.8468,0;9.2219,-5.0151,0;-2.0594,.9921,0;6.9359,-9.2916,0;5.4771,-2.5462,0;6.6622,-5.9335,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;10.0848,-9.5511,0;9.3256,-8.9003,0;2.0937,-4.5402,0;1.5909,-3.6758,0;9.2439,-3.3531,0;8.2439,-3.3445,0;7.3841,2.7412,0;5.6556,4.2593,0;.4343,-1.7476,0;-4.4301,-1.2338,0;6.1946,-12.4579,0;5.5519,-5.3415,0;8.3944,-8.1287,0;-6.3032,1.0628,0;9.1202,-12.9308,0;3.2734,-6.1736,0;10.6774,-7.3092,0;-1.4997,-.7669,0;5.1329,-9.6871,0;10.8475,-8.5585,0;.9795,-5.1108,0;8.3216,-2.0951,0;
Duplicates	ChEBI190033_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190033_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190033_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190033_s0.sdf