CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191661_s0 (105435)

Formula C₃₃H₄₀O₂₂

MW 788.67

InChIKey JWSWVKOHVSHWQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 22

HB_Donor 14

HB_Acceptor 15

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -4.92

logP -5.5927

PSA 368.81

MR 174.402

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -844.93631

PM7_Total_Energy_ev -11087.52086

PM7_Electronic_Energy_ev -124889.98972

PM7_Dipole_Debye 7.75047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.571

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 629.75

PM7_COSMO_Volue_cubic_ang 833.72

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.571

PM7_Energy_Gap_ev 8.333

PM7_Global_Hardness_ev 4.1665

PM7_Global_Softness_ev 0.24000960038401536

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.041625

PM7_Electrophilicity_ev 3.5051746369854793

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

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)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](CO)[C@@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)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/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2

InChI_3D 1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17+,19-,20-,21+,23-,24-,25-,26-,27-,28-,31-,32-,33-/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,32,31,33,6,11,10,12,9,8,26,25,27,7,20,19,21,14,17,16,18,23,22,24,13,15,29,28,30,51,50,52,39,40,45,44,46,34,42,41,43,48,47,49,54,35,53,37,36,38,55/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s8s13;s25s28;s26s29;s27s30;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s31;s32;s33;s9s28;s11s29;s15s30;s1;s2;s3;s4;s5;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;s52;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2374,5.7121,0;-3.3584,.3957,0;5.2766,-3.5934,0;8.2237,5.5473,0;-3.7096,1.332,0;6.263,-3.4291,0;6.597,4.9441,0;-2.3728,.226,0;4.6366,-2.8249,0;8.5732,4.6048,0;-3.0688,2.1065,0;6.613,-2.4868,0;6.9464,4.0016,0;-1.732,1.0005,0;4.9866,-1.8826,0;9.7113,3.2754,0;-2.4882,3.7574,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9541,.9939,0;.8675,-1.4978,0;5.7175,6.5795,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;8.2099,7.2972,0;-5.2173,.4436,0;6.248,-5.179,0;5.7335,4.4397,0;-1.5038,-.2688,0;3.7734,-2.3201,0;10.3617,2.5158,0;-2.1564,4.7007,0;8.4028,-.3989,0;6.9485,3.0016,0;-.8675,1.5031,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.4051,6.1832,0;-3.8501,.305,0;5.444,-4.0645,0;8.7155,5.6375,0;-4.034,1.7125,0;6.7547,-3.5197,0;6.274,5.3258,0;-2.5415,-.2447,0;4.3134,-3.2064,0;9.0042,4.8582,0;-3.504,2.3526,0;7.0439,-2.7405,0;6.4544,3.9128,0;-1.4088,.6191,0;4.4946,-1.7935,0;10.0912,3.6006,0;9.3315,2.9502,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9537,.4939,0;1.3004,-1.748,0;5.715,7.0795,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;8.6409,7.5506,0;-5.6525,.6898,0;6.6789,-5.4327,0;5.2992,4.6875,0;-1.5008,-.7688,0;3.339,-2.5676,0;10.8532,2.6075,0;-2.4819,5.0802,0;8.8943,-.491,0;

Duplicates ChEBI191661_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191661_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191661_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191661_s0.sdf

Formula	C₃₃H₄₀O₂₂
MW	788.67
InChIKey	JWSWVKOHVSHWQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	22
HB_Donor	14
HB_Acceptor	15
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-4.92
logP	-5.5927
PSA	368.81
MR	174.402
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-844.93631
PM7_Total_Energy_ev	-11087.52086
PM7_Electronic_Energy_ev	-124889.98972
PM7_Dipole_Debye	7.75047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.571
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	629.75
PM7_COSMO_Volue_cubic_ang	833.72
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.571
PM7_Energy_Gap_ev	8.333
PM7_Global_Hardness_ev	4.1665
PM7_Global_Softness_ev	0.24000960038401536
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.041625
PM7_Electrophilicity_ev	3.5051746369854793
OPENEYE_Name	5-hydroxy-2-[3-hydroxy-4-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-7-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)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](CO)[C@@H]([C@@H]([C@@H]2O)O)O)c2ccc(c(c2)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/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2
InChI_3D	1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-10-4-12(38)18-14(5-10)50-29(30(22(18)42)55-33-28(48)25(45)21(41)17(8-36)54-33)9-1-2-13(11(37)3-9)51-32-27(47)24(44)20(40)16(7-35)53-32/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17+,19-,20-,21+,23-,24-,25-,26-,27-,28-,31-,32-,33-/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,32,31,33,6,11,10,12,9,8,26,25,27,7,20,19,21,14,17,16,18,23,22,24,13,15,29,28,30,51,50,52,39,40,45,44,46,34,42,41,43,48,47,49,54,35,53,37,36,38,55/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s8s13;s25s28;s26s29;s27s30;s10;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s31;s32;s33;s9s28;s11s29;s15s30;s1;s2;s3;s4;s5;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;s52;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.2374,5.7121,0;-3.3584,.3957,0;5.2766,-3.5934,0;8.2237,5.5473,0;-3.7096,1.332,0;6.263,-3.4291,0;6.597,4.9441,0;-2.3728,.226,0;4.6366,-2.8249,0;8.5732,4.6048,0;-3.0688,2.1065,0;6.613,-2.4868,0;6.9464,4.0016,0;-1.732,1.0005,0;4.9866,-1.8826,0;9.7113,3.2754,0;-2.4882,3.7574,0;7.752,-1.1582,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9363,3.8271,0;-2.0768,1.9447,0;5.9766,-1.7088,0;6.9541,.9939,0;.8675,-1.4978,0;5.7175,6.5795,0;-3.3479,-1.3543,0;3.7561,-4.4598,0;8.2099,7.2972,0;-5.2173,.4436,0;6.248,-5.179,0;5.7335,4.4397,0;-1.5038,-.2688,0;3.7734,-2.3201,0;10.3617,2.5158,0;-2.1564,4.7007,0;8.4028,-.3989,0;6.9485,3.0016,0;-.8675,1.5031,0;4.9893,-.8827,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;7.4051,6.1832,0;-3.8501,.305,0;5.444,-4.0645,0;8.7155,5.6375,0;-4.034,1.7125,0;6.7547,-3.5197,0;6.274,5.3258,0;-2.5415,-.2447,0;4.3134,-3.2064,0;9.0042,4.8582,0;-3.504,2.3526,0;7.0439,-2.7405,0;6.4544,3.9128,0;-1.4088,.6191,0;4.4946,-1.7935,0;10.0912,3.6006,0;9.3315,2.9502,0;-2.9599,3.9233,0;-2.0165,3.5915,0;8.1316,-1.4836,0;7.3724,-.8328,0;6.9537,.4939,0;1.3004,-1.748,0;5.715,7.0795,0;-3.7794,-1.6068,0;3.7533,-4.9598,0;8.6409,7.5506,0;-5.6525,.6898,0;6.6789,-5.4327,0;5.2992,4.6875,0;-1.5008,-.7688,0;3.339,-2.5676,0;10.8532,2.6075,0;-2.4819,5.0802,0;8.8943,-.491,0;
Duplicates	ChEBI191661_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191661_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191661_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191661_s0.sdf