CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192032_s0 (105726)

Formula C₃₅H₄₂O₂₀

MW 782.7

InChIKey PWWMGQJEFDUFKG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 102

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 20

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -2.23

logP -2.3212

PSA 314.19

MR 180.053

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -775.40939

PM7_Total_Energy_ev -10770.62503

PM7_Electronic_Energy_ev -125311.53233

PM7_Dipole_Debye 6.69237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.07

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 634.22

PM7_COSMO_Volue_cubic_ang 867.67

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 9.07

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.8677246168582378

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)C)O)O)O)O

Canonical_SMILES CC(=O)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(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C35H42O20/c1-11-21(39)25(43)28(46)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)31(24(20)42)54-35-32(27(45)23(41)19(53-35)10-48-13(3)36)55-34-29(47)26(44)22(40)12(2)50-34/h4-9,11-12,19,21-23,25-29,32-35,37-41,43-47H,10H2,1-3H3

InChI_3D 1S/C35H42O20/c1-11-21(39)25(43)28(46)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)31(24(20)42)54-35-32(27(45)23(41)19(53-35)10-48-13(3)36)55-34-29(47)26(44)22(40)12(2)50-34/h4-9,11-12,19,21-23,25-29,32-35,37-41,43-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,23-,25-,26-,27+,28-,29-,32+,33+,34+,35-/m0/s1

AuxInfo 1/0/N:33,34,32,1,2,3,4,6,5,35,26,27,16,7,10,11,12,9,28,8,20,21,22,14,17,18,19,23,24,13,15,25,29,30,31,37,42,43,47,48,49,36,44,45,46,50,51,54,39,40,52,38,41,53,55/E:(4,5)(6,7)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s16;s26;s27;s28;d14;d16;s9s13;s26s29;s27s30;s28s31;s10;s12;s17;s18;s19;s20;s21;s22;s23;s24;s11s29;s15s31;s16s35;s25s30;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/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;.9811,-5.6108,0;-4.009,.7688,0;8.6893,-1.9759,0;4.6855,-4.3418,0;-4.3602,1.7051,0;9.038,-2.9131,0;3.7,-4.1722,0;-3.0235,.5991,0;7.7042,-1.8035,0;5.3296,-3.5768,0;-3.7195,2.4796,0;8.3952,-3.6859,0;3.355,-3.2281,0;-2.3827,1.3736,0;7.0614,-2.5763,0;4.9846,-2.6326,0;1.8487,-6.108,0;-3.1388,4.1304,0;7.8101,-5.3352,0;1.8423,-4.108,0;2.5998,-1.5032,0;.1167,-6.1136,0;2.6052,1.5109,0;-2.7274,2.3177,0;7.4036,-3.5214,0;3.9956,-2.4535,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;8.6836,-.2259,0;6.2013,-5.2164,0;-5.868,.8167,0;10.5481,-2.0288,0;3.7056,-5.9222,0;-1.5027,-.2669,0;6.1858,-.9335,0;-1.5182,1.8762,0;4.9893,-.8827,0;.9779,-4.6108,0;6.1955,-3.0765,0;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;-4.5007,.678,0;9.1812,-1.8865,0;4.5156,-4.812,0;-4.6847,2.0855,0;9.3614,-3.2945,0;3.2078,-4.2602,0;-3.1921,.1284,0;7.8742,-1.3333,0;5.6507,-3.96,0;-4.1547,2.7257,0;8.8297,-3.9332,0;3.0316,-2.8468,0;-2.0594,.9921,0;6.7391,-2.194,0;5.4771,-2.5462,0;1.6001,-6.5418,0;2.0973,-5.6742,0;2.2826,-6.3566,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;8.2813,-5.5024,0;7.3388,-5.168,0;7.6429,-5.8064,0;2.0937,-4.5402,0;1.5909,-3.6758,0;6.9563,3.5005,0;.4343,-1.7476,0;-4.4301,-1.2338,0;9.1158,.0255,0;6.2015,-5.7164,0;-6.3032,1.0628,0;10.9827,-2.2762,0;4.1394,-6.1709,0;-1.4997,-.7669,0;6.1842,-.4335,0;

Duplicates ChEBI192032_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192032_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192032_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192032_s0.sdf

Formula	C₃₅H₄₂O₂₀
MW	782.7
InChIKey	PWWMGQJEFDUFKG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	102
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	20
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-2.23
logP	-2.3212
PSA	314.19
MR	180.053
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-775.40939
PM7_Total_Energy_ev	-10770.62503
PM7_Electronic_Energy_ev	-125311.53233
PM7_Dipole_Debye	6.69237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.07
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	634.22
PM7_COSMO_Volue_cubic_ang	867.67
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	9.07
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.8677246168582378
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)C)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)C)O)O)O)O
Canonical_SMILES	CC(=O)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(cc2)O)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C35H42O20/c1-11-21(39)25(43)28(46)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)31(24(20)42)54-35-32(27(45)23(41)19(53-35)10-48-13(3)36)55-34-29(47)26(44)22(40)12(2)50-34/h4-9,11-12,19,21-23,25-29,32-35,37-41,43-47H,10H2,1-3H3
InChI_3D	1S/C35H42O20/c1-11-21(39)25(43)28(46)33(49-11)51-16-8-17(38)20-18(9-16)52-30(14-4-6-15(37)7-5-14)31(24(20)42)54-35-32(27(45)23(41)19(53-35)10-48-13(3)36)55-34-29(47)26(44)22(40)12(2)50-34/h4-9,11-12,19,21-23,25-29,32-35,37-41,43-47H,10H2,1-3H3/t11-,12-,19+,21-,22-,23-,25-,26-,27+,28-,29-,32+,33+,34+,35-/m0/s1
AuxInfo	1/0/N:33,34,32,1,2,3,4,6,5,35,26,27,16,7,10,11,12,9,28,8,20,21,22,14,17,18,19,23,24,13,15,25,29,30,31,37,42,43,47,48,49,36,44,45,46,50,51,54,39,40,52,38,41,53,55/E:(4,5)(6,7)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s16;s26;s27;s28;d14;d16;s9s13;s26s29;s27s30;s28s31;s10;s12;s17;s18;s19;s20;s21;s22;s23;s24;s11s29;s15s31;s16s35;s25s30;s1;s2;s3;s4;s5;s6;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/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;.9811,-5.6108,0;-4.009,.7688,0;8.6893,-1.9759,0;4.6855,-4.3418,0;-4.3602,1.7051,0;9.038,-2.9131,0;3.7,-4.1722,0;-3.0235,.5991,0;7.7042,-1.8035,0;5.3296,-3.5768,0;-3.7195,2.4796,0;8.3952,-3.6859,0;3.355,-3.2281,0;-2.3827,1.3736,0;7.0614,-2.5763,0;4.9846,-2.6326,0;1.8487,-6.108,0;-3.1388,4.1304,0;7.8101,-5.3352,0;1.8423,-4.108,0;2.5998,-1.5032,0;.1167,-6.1136,0;2.6052,1.5109,0;-2.7274,2.3177,0;7.4036,-3.5214,0;3.9956,-2.4535,0;6.9552,3.0005,0;.8675,-1.4978,0;-3.9986,-.9812,0;8.6836,-.2259,0;6.2013,-5.2164,0;-5.868,.8167,0;10.5481,-2.0288,0;3.7056,-5.9222,0;-1.5027,-.2669,0;6.1858,-.9335,0;-1.5182,1.8762,0;4.9893,-.8827,0;.9779,-4.6108,0;6.1955,-3.0765,0;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;-4.5007,.678,0;9.1812,-1.8865,0;4.5156,-4.812,0;-4.6847,2.0855,0;9.3614,-3.2945,0;3.2078,-4.2602,0;-3.1921,.1284,0;7.8742,-1.3333,0;5.6507,-3.96,0;-4.1547,2.7257,0;8.8297,-3.9332,0;3.0316,-2.8468,0;-2.0594,.9921,0;6.7391,-2.194,0;5.4771,-2.5462,0;1.6001,-6.5418,0;2.0973,-5.6742,0;2.2826,-6.3566,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;8.2813,-5.5024,0;7.3388,-5.168,0;7.6429,-5.8064,0;2.0937,-4.5402,0;1.5909,-3.6758,0;6.9563,3.5005,0;.4343,-1.7476,0;-4.4301,-1.2338,0;9.1158,.0255,0;6.2015,-5.7164,0;-6.3032,1.0628,0;10.9827,-2.2762,0;4.1394,-6.1709,0;-1.4997,-.7669,0;6.1842,-.4335,0;
Duplicates	ChEBI192032_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192032_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192032_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192032_s0.sdf