CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191684 (105456)

Formula C₃₃H₄₀O₂₀

MW 756.67

InChIKey BFCXCFJUDBNEMU-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 20

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 20

HB_Donor 12

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -3.6

logP -3.1864

PSA 328.35

MR 172.339

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -788.18472

PM7_Total_Energy_ev -10498.21375

PM7_Electronic_Energy_ev -119586.01538

PM7_Dipole_Debye 1.18649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 611.4

PM7_COSMO_Volue_cubic_ang 817.74

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 3.5586594253456805

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]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)COC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O

InChI 1/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3

InChI_3D 1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

AuxInfo 1/0/N:32,31,1,2,3,5,4,33,26,25,6,11,9,10,12,8,27,7,20,19,21,14,17,16,18,24,22,23,13,15,30,28,29,39,40,41,46,45,47,34,43,42,44,50,48,49,53,37,36,51,35,38,52/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s16;s18;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s8s13;s25s28;s26s30;s27s29;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s11s28;s15s29;s30s33;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/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;11.4673,-5.0035,0;5.2766,-3.5934,0;-4.3602,1.7051,0;11.8238,-4.0691,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;10.4809,-5.1676,0;-3.7195,2.4796,0;11.1874,-3.2911,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;9.8444,-4.3896,0;-3.1388,4.1304,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-3.9986,-.9812,0;11.4471,-6.7533,0;3.7561,-4.4598,0;-5.868,.8167,0;13.3266,-4.9659,0;6.248,-5.179,0;-1.5027,-.2669,0;3.7734,-2.3201,0;8.9553,-6.0251,0;-1.5182,1.8762,0;4.9893,-.8827,0;8.9827,-3.8822,0;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;11.9585,-5.0969,0;5.444,-4.0645,0;-4.6847,2.0855,0;12.1503,-3.6905,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;10.6469,-5.6393,0;-4.1547,2.7257,0;11.624,-3.0474,0;6.9384,-2.1072,0;-2.0594,.9921,0;4.4946,-1.7935,0;9.519,-4.7692,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-4.4301,-1.2338,0;11.8772,-7.0083,0;3.7533,-4.9598,0;-6.3032,1.0628,0;13.7631,-4.7222,0;6.6789,-5.4327,0;-1.4997,-.7669,0;3.339,-2.5676,0;8.9496,-6.5251,0;

Duplicates ChEBI191684

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191684.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191684.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191684.sdf

Formula	C₃₃H₄₀O₂₀
MW	756.67
InChIKey	BFCXCFJUDBNEMU-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	20
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	20
HB_Donor	12
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-3.6
logP	-3.1864
PSA	328.35
MR	172.339
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-788.18472
PM7_Total_Energy_ev	-10498.21375
PM7_Electronic_Energy_ev	-119586.01538
PM7_Dipole_Debye	1.18649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	611.4
PM7_COSMO_Volue_cubic_ang	817.74
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	3.5586594253456805
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]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)COC6C(C(C(C(O6)C)O)O)O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1ccc(c(c1)O)O
InChI	1/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3
InChI_3D	1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
AuxInfo	1/0/N:32,31,1,2,3,5,4,33,26,25,6,11,9,10,12,8,27,7,20,19,21,14,17,16,18,24,22,23,13,15,30,28,29,39,40,41,46,45,47,34,43,42,44,50,48,49,53,37,36,51,35,38,52/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s16;s18;s17;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s8s13;s25s28;s26s30;s27s29;s9;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s11s28;s15s29;s30s33;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/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;11.4673,-5.0035,0;5.2766,-3.5934,0;-4.3602,1.7051,0;11.8238,-4.0691,0;6.263,-3.4291,0;-3.0235,.5991,0;4.6366,-2.8249,0;10.4809,-5.1676,0;-3.7195,2.4796,0;11.1874,-3.2911,0;6.613,-2.4868,0;-2.3827,1.3736,0;4.9866,-1.8826,0;9.8444,-4.3896,0;-3.1388,4.1304,0;10.616,-1.637,0;8.121,-3.3748,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.7274,2.3177,0;10.1944,-3.4474,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;-3.9986,-.9812,0;11.4471,-6.7533,0;3.7561,-4.4598,0;-5.868,.8167,0;13.3266,-4.9659,0;6.248,-5.179,0;-1.5027,-.2669,0;3.7734,-2.3201,0;8.9553,-6.0251,0;-1.5182,1.8762,0;4.9893,-.8827,0;8.9827,-3.8822,0;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;11.9585,-5.0969,0;5.444,-4.0645,0;-4.6847,2.0855,0;12.1503,-3.6905,0;6.7547,-3.5197,0;-3.1921,.1284,0;4.3134,-3.2064,0;10.6469,-5.6393,0;-4.1547,2.7257,0;11.624,-3.0474,0;6.9384,-2.1072,0;-2.0594,.9921,0;4.4946,-1.7935,0;9.519,-4.7692,0;-2.6672,3.9645,0;-3.6105,4.2963,0;-2.9729,4.6021,0;11.0885,-1.4737,0;10.1434,-1.8003,0;10.4527,-1.1644,0;7.8673,-3.8056,0;8.3747,-2.9439,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;-4.4301,-1.2338,0;11.8772,-7.0083,0;3.7533,-4.9598,0;-6.3032,1.0628,0;13.7631,-4.7222,0;6.6789,-5.4327,0;-1.4997,-.7669,0;3.339,-2.5676,0;8.9496,-6.5251,0;
Duplicates	ChEBI191684
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191684.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191684.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191684.sdf