CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191641_s0 (105416)

Formula C₃₃H₄₀O₂₀

MW 756.67

InChIKey LJHWZNFWSHGYJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 53

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 20

HB_Donor 13

HB_Acceptor 14

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -4.48

logP -4.9621

PSA 339.35

MR 170.853

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -774.6305

PM7_Total_Energy_ev -10497.68071

PM7_Electronic_Energy_ev -113504.35705

PM7_Dipole_Debye 5.29688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 627.49

PM7_COSMO_Volue_cubic_ang 803.73

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -5.172

PM7_Electronigativity_ev 5.172

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 3.1852326744462967

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2

InChI_3D 1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2/t16-,17+,18+,21-,22+,23+,25-,26+,27+,28+,29+,30+,31-,32+,33+/m1/s1

AuxInfo 1/0/N:1,2,3,4,13,5,31,32,33,6,10,15,14,9,11,26,27,28,7,8,21,22,23,12,18,19,20,17,24,25,16,29,30,49,50,51,34,44,45,46,39,41,42,43,40,47,48,52,35,36,53,37,38/E:(1,2)(3,4)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;s8;s16;s17;;;s18;s19;s20;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;d15;s9s14;s16s26;s27s29;s28s30;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s32;s33;s10s29;s11s30;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s39;s40;s41;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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-1.8576,.0676,0;-2.8428,.2389,0;7.256,5.7097,0;-.5834,4.9639,0;-3.4883,-.525,0;8.2416,5.5405,0;.4031,4.8,0;6.6122,4.9445,0;-1.2231,4.1953,0;-3.145,-1.4697,0;8.5869,4.5965,0;.7535,3.8578,0;6.9575,4.0005,0;-.8728,3.2531,0;-3.1528,-3.2197,0;9.7192,3.2622,0;2.2612,4.7462,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.1562,-1.6506,0;7.9466,3.8217,0;.1173,3.0796,0;.8675,-1.4978,0;-1.8601,1.8176,0;-4.3571,1.1161,0;5.7399,6.5838,0;-2.1041,5.8299,0;-5.0051,-1.3977,0;8.2354,7.2905,0;.3876,6.5499,0;5.7465,4.444,0;-2.7334,3.3112,0;-3.1572,-4.2197,0;10.3662,2.4997,0;3.1227,5.2539,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-2.672,.7088,0;7.4258,6.18,0;-.4161,5.4351,0;-3.8087,-.1412,0;8.7338,5.6286,0;.8948,4.8907,0;6.2909,5.3276,0;-1.5464,4.5767,0;-3.6376,-1.5553,0;9.019,4.848,0;1.079,3.4783,0;6.4651,3.9138,0;-1.3647,3.1638,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;10.1004,3.5857,0;9.338,2.9387,0;2.0073,5.177,0;2.515,4.3155,0;1.3004,-1.748,0;-2.2934,2.067,0;-4.3563,1.6161,0;5.7396,7.0838,0;-2.1071,6.3299,0;-5.4377,-1.1471,0;8.6676,7.542,0;.8184,6.8037,0;5.3133,4.6937,0;-3.1679,3.5587,0;-2.7253,-4.4716,0;10.8581,2.5892,0;3.1182,5.7539,0;

Duplicates ChEBI191641_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191641_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191641_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191641_s0.sdf

Formula	C₃₃H₄₀O₂₀
MW	756.67
InChIKey	LJHWZNFWSHGYJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	53
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	20
HB_Donor	13
HB_Acceptor	14
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-4.48
logP	-4.9621
PSA	339.35
MR	170.853
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-774.6305
PM7_Total_Energy_ev	-10497.68071
PM7_Electronic_Energy_ev	-113504.35705
PM7_Dipole_Debye	5.29688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	627.49
PM7_COSMO_Volue_cubic_ang	803.73
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-5.172
PM7_Electronigativity_ev	5.172
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	3.1852326744462967
OPENEYE_Name	5-hydroxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-[4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)[C@H]2O[C@H](CO)[C@H]([C@H]([C@@H]2O)O)O)O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2
InChI_3D	1S/C33H40O20/c34-7-16-21(38)25(42)28(45)31(50-16)20-15(51-33-30(47)27(44)23(40)18(9-36)53-33)6-14-19(24(20)41)12(37)5-13(49-14)10-1-3-11(4-2-10)48-32-29(46)26(43)22(39)17(8-35)52-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2/t16-,17+,18+,21-,22+,23+,25-,26+,27+,28+,29+,30+,31-,32+,33+/m1/s1
AuxInfo	1/0/N:1,2,3,4,13,5,31,32,33,6,10,15,14,9,11,26,27,28,7,8,21,22,23,12,18,19,20,17,24,25,16,29,30,49,50,51,34,44,45,46,39,41,42,43,40,47,48,52,35,36,53,37,38/E:(1,2)(3,4)/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;s3d4;s5d8;d7s8;;s6d13;s7s13;s8;s16;s17;;;s18;s19;s20;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;d15;s9s14;s16s26;s27s29;s28s30;s12;s17;s18;s19;s20;s21;s22;s23;s24;s25;s31;s32;s33;s10s29;s11s30;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s32;s32;s33;s33;s39;s40;s41;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;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-1.8576,.0676,0;-2.8428,.2389,0;7.256,5.7097,0;-.5834,4.9639,0;-3.4883,-.525,0;8.2416,5.5405,0;.4031,4.8,0;6.6122,4.9445,0;-1.2231,4.1953,0;-3.145,-1.4697,0;8.5869,4.5965,0;.7535,3.8578,0;6.9575,4.0005,0;-.8728,3.2531,0;-3.1528,-3.2197,0;9.7192,3.2622,0;2.2612,4.7462,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.1562,-1.6506,0;7.9466,3.8217,0;.1173,3.0796,0;.8675,-1.4978,0;-1.8601,1.8176,0;-4.3571,1.1161,0;5.7399,6.5838,0;-2.1041,5.8299,0;-5.0051,-1.3977,0;8.2354,7.2905,0;.3876,6.5499,0;5.7465,4.444,0;-2.7334,3.3112,0;-3.1572,-4.2197,0;10.3662,2.4997,0;3.1227,5.2539,0;6.9552,3.0005,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-2.672,.7088,0;7.4258,6.18,0;-.4161,5.4351,0;-3.8087,-.1412,0;8.7338,5.6286,0;.8948,4.8907,0;6.2909,5.3276,0;-1.5464,4.5767,0;-3.6376,-1.5553,0;9.019,4.848,0;1.079,3.4783,0;6.4651,3.9138,0;-1.3647,3.1638,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;10.1004,3.5857,0;9.338,2.9387,0;2.0073,5.177,0;2.515,4.3155,0;1.3004,-1.748,0;-2.2934,2.067,0;-4.3563,1.6161,0;5.7396,7.0838,0;-2.1071,6.3299,0;-5.4377,-1.1471,0;8.6676,7.542,0;.8184,6.8037,0;5.3133,4.6937,0;-3.1679,3.5587,0;-2.7253,-4.4716,0;10.8581,2.5892,0;3.1182,5.7539,0;
Duplicates	ChEBI191641_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191641_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191641_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191641_s0.sdf