CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188285_s0 (102634)

Formula C₃₂H₃₆O₁₈

MW 708.63

InChIKey AZUUVSJJSGCVGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -0.15

logP 0.1396

PSA 270.57

MR 165.922

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -668.90803

PM7_Total_Energy_ev -9729.97723

PM7_Electronic_Energy_ev -102684.84735

PM7_Dipole_Debye 1.88939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 616.68

PM7_COSMO_Volue_cubic_ang 774.96

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.824

PM7_Global_Hardness_ev 3.912

PM7_Global_Softness_ev 0.2556237218813906

PM7_Chemical_Potential_ev -4.96

PM7_Electronigativity_ev 4.96

PM7_Back_Donation_Energy_ev -0.978

PM7_Electrophilicity_ev 3.1443762781186093

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)C)OC(=O)C)OC(=O)C)O)OC5C(C(C(C(O5)C)O)O)O)O)O

Canonical_SMILES COc1c(O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@@H]2O)OC(=O)C)OC(=O)C)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C32H36O18/c1-10-20(37)23(40)24(41)31(44-10)50-29-22(39)19-17(48-27(29)14-6-7-15(35)16(36)8-14)9-18(28(43-5)21(19)38)49-32-25(42)30(47-13(4)34)26(11(2)45-32)46-12(3)33/h6-11,20,23-26,30-32,35-38,40-42H,1-5H3

InChI_3D 1S/C32H36O18/c1-10-20(37)23(40)24(41)31(44-10)50-29-22(39)19-17(48-27(29)14-6-7-15(35)16(36)8-14)9-18(28(43-5)21(19)38)49-32-25(42)30(47-13(4)34)26(11(2)45-32)46-12(3)33/h6-11,20,23-26,30-32,35-38,40-42H,1-5H3/t10-,11-,20+,23+,24+,25+,26+,30-,31+,32+/m1/s1

AuxInfo 1/0/N:30,31,29,28,32,1,2,3,4,24,25,17,16,5,8,9,7,10,6,20,11,14,18,22,23,21,13,12,15,19,27,26,35,34,39,40,43,41,33,42,44,45,47,37,38,50,49,36,46,48/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;;;s18;s19;s18;s19;s20;s21;s23;s22;s16;s17;s24;s25;;d14;d16;d17;s7s13;s24s27;s25s26;s8;s9;s11;s18;s20;s22;s23;s10s26;s12s32;s15s27;s16s19;s17s21;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;s42;s43;s44;s45;/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;.3453,6.0872,0;-3.0152,6.2948,0;5.2766,-3.5934,0;-1.1701,4.2122,0;6.263,-3.4291,0;-2.1556,4.0423,0;4.6366,-2.8249,0;-.5258,3.4474,0;6.613,-2.4868,0;-2.5003,3.098,0;-.8705,2.5031,0;4.9866,-1.8826,0;1.2114,6.5872,0;-3.0123,7.2948,0;7.752,-1.1582,0;-3.1468,2.3351,0;-.8639,-1.5013,0;2.5998,-1.5032,0;-.5207,6.5872,0;-3.8827,5.7973,0;2.6052,1.5109,0;5.9766,-1.7088,0;-1.8595,2.3236,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;.3402,2.9474,0;-.8675,1.5031,0;-.8653,-.5013,0;4.9893,-.8827,0;.3454,5.0872,0;-2.1506,5.7923,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;5.444,-4.0645,0;-1.3403,4.6823,0;6.7547,-3.5197,0;-2.6479,4.1301,0;4.3134,-3.2064,0;-.2048,3.8307,0;7.0439,-2.7405,0;-2.9326,3.3493,0;-.378,2.4168,0;4.4946,-1.7935,0;.9613,7.0202,0;1.4614,6.1542,0;1.6444,6.8372,0;-2.5123,7.2933,0;-3.5123,7.2962,0;-3.0109,7.7948,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-3.5283,2.6584,0;-3.4701,1.9537,0;-2.7654,2.0119,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;.7732,3.1974,0;

Duplicates ChEBI188285_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188285_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188285_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188285_s0.sdf

Formula	C₃₂H₃₆O₁₈
MW	708.63
InChIKey	AZUUVSJJSGCVGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-0.15
logP	0.1396
PSA	270.57
MR	165.922
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-668.90803
PM7_Total_Energy_ev	-9729.97723
PM7_Electronic_Energy_ev	-102684.84735
PM7_Dipole_Debye	1.88939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	616.68
PM7_COSMO_Volue_cubic_ang	774.96
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.824
PM7_Global_Hardness_ev	3.912
PM7_Global_Softness_ev	0.2556237218813906
PM7_Chemical_Potential_ev	-4.96
PM7_Electronigativity_ev	4.96
PM7_Back_Donation_Energy_ev	-0.978
PM7_Electrophilicity_ev	3.1443762781186093
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{S})-4-acetoxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-7-yl]oxy-5-hydroxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)C)OC(=O)C)OC(=O)C)O)OC5C(C(C(C(O5)C)O)O)O)O)O
Canonical_SMILES	COc1c(O[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@@H]2O)OC(=O)C)OC(=O)C)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C32H36O18/c1-10-20(37)23(40)24(41)31(44-10)50-29-22(39)19-17(48-27(29)14-6-7-15(35)16(36)8-14)9-18(28(43-5)21(19)38)49-32-25(42)30(47-13(4)34)26(11(2)45-32)46-12(3)33/h6-11,20,23-26,30-32,35-38,40-42H,1-5H3
InChI_3D	1S/C32H36O18/c1-10-20(37)23(40)24(41)31(44-10)50-29-22(39)19-17(48-27(29)14-6-7-15(35)16(36)8-14)9-18(28(43-5)21(19)38)49-32-25(42)30(47-13(4)34)26(11(2)45-32)46-12(3)33/h6-11,20,23-26,30-32,35-38,40-42H,1-5H3/t10-,11-,20+,23+,24+,25+,26+,30-,31+,32+/m1/s1
AuxInfo	1/0/N:30,31,29,28,32,1,2,3,4,24,25,17,16,5,8,9,7,10,6,20,11,14,18,22,23,21,13,12,15,19,27,26,35,34,39,40,43,41,33,42,44,45,47,37,38,50,49,36,46,48/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;s5;s6;d13s14;;;;;s18;s19;s18;s19;s20;s21;s23;s22;s16;s17;s24;s25;;d14;d16;d17;s7s13;s24s27;s25s26;s8;s9;s11;s18;s20;s22;s23;s10s26;s12s32;s15s27;s16s19;s17s21;s1;s2;s3;s4;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s39;s40;s41;s42;s43;s44;s45;/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;.3453,6.0872,0;-3.0152,6.2948,0;5.2766,-3.5934,0;-1.1701,4.2122,0;6.263,-3.4291,0;-2.1556,4.0423,0;4.6366,-2.8249,0;-.5258,3.4474,0;6.613,-2.4868,0;-2.5003,3.098,0;-.8705,2.5031,0;4.9866,-1.8826,0;1.2114,6.5872,0;-3.0123,7.2948,0;7.752,-1.1582,0;-3.1468,2.3351,0;-.8639,-1.5013,0;2.5998,-1.5032,0;-.5207,6.5872,0;-3.8827,5.7973,0;2.6052,1.5109,0;5.9766,-1.7088,0;-1.8595,2.3236,0;6.9528,2.9942,0;5.2216,4.011,0;.8675,-1.4978,0;3.7561,-4.4598,0;6.248,-5.179,0;3.7734,-2.3201,0;.3402,2.9474,0;-.8675,1.5031,0;-.8653,-.5013,0;4.9893,-.8827,0;.3454,5.0872,0;-2.1506,5.7923,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;5.444,-4.0645,0;-1.3403,4.6823,0;6.7547,-3.5197,0;-2.6479,4.1301,0;4.3134,-3.2064,0;-.2048,3.8307,0;7.0439,-2.7405,0;-2.9326,3.3493,0;-.378,2.4168,0;4.4946,-1.7935,0;.9613,7.0202,0;1.4614,6.1542,0;1.6444,6.8372,0;-2.5123,7.2933,0;-3.5123,7.2962,0;-3.0109,7.7948,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;-3.5283,2.6584,0;-3.4701,1.9537,0;-2.7654,2.0119,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;7.3841,2.7412,0;5.6556,4.2593,0;1.3004,-1.748,0;3.7533,-4.9598,0;6.6789,-5.4327,0;3.339,-2.5676,0;.7732,3.1974,0;
Duplicates	ChEBI188285_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188285_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188285_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188285_s0.sdf