CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191990_s0 (105691)

Formula C₃₃H₄₀O₁₈

MW 724.67

InChIKey ZOLZRMBQJLBHSS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 18

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -2.16

logP -2.2465

PSA 287.89

MR 168.554

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -684.48135

PM7_Total_Energy_ev -9906.66377

PM7_Electronic_Energy_ev -116836.53675

PM7_Dipole_Debye 2.21407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 547.59

PM7_COSMO_Volue_cubic_ang 810.33

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -4.8555

PM7_Electronigativity_ev 4.8555

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 2.951781676474271

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1ccc2c(c1)c(=O)c(c(o2)c3ccc(c(c3)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O

Canonical_SMILES O[C@H]1[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)Oc1c(oc2c(c1=O)cccc2)c1ccc(c(c1)O)O

InChI 1/C33H40O18/c1-11-19(36)23(40)26(43)31(46-11)45-10-18-22(39)25(42)30(51-32-27(44)24(41)20(37)12(2)47-32)33(49-18)50-29-21(38)14-5-3-4-6-17(14)48-28(29)13-7-8-15(34)16(35)9-13/h3-9,11-12,18-20,22-27,30-37,39-44H,10H2,1-2H3

InChI_3D 1S/C33H40O18/c1-11-19(36)23(40)26(43)31(46-11)45-10-18-22(39)25(42)30(51-32-27(44)24(41)20(37)12(2)47-32)33(49-18)50-29-21(38)14-5-3-4-6-17(14)48-28(29)13-7-8-15(34)16(35)9-13/h3-9,11-12,18-20,22-27,30-37,39-44H,10H2,1-2H3/t11-,12-,18+,19-,20-,22-,23-,24-,25-,26-,27-,30+,31-,32+,33-/m0/s1

AuxInfo 1/0/N:32,31,1,2,3,5,4,6,7,33,26,25,8,9,11,12,10,27,20,19,14,21,17,16,18,23,22,13,15,24,29,28,30,39,40,45,44,34,46,42,41,43,48,47,51,37,36,35,38,49,50/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s10s13;s25s28;s26s29;s27s30;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s15s30;s24s28;s29s33;s1;s2;s3;s4;s5;s6;s7;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;/rC:;0,1.0057,0;.868,-.4978,0;4.3484,2.5014,0;.868,1.5138,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.0408,-1.5991,0;-2.1612,-5.342,0;4.037,-3.9651,0;8.3895,-2.5364,0;-2.5127,-4.4058,0;3.0515,-3.7955,0;7.0557,-1.4268,0;-1.1756,-5.5115,0;4.6811,-3.2001,0;7.7466,-3.3092,0;-1.8721,-3.6311,0;2.7065,-2.8514,0;6.4128,-2.1996,0;-.535,-4.7368,0;4.3361,-2.2559,0;7.1615,-4.9585,0;-1.5405,-2.6877,0;1.1938,-3.7313,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.755,-3.1447,0;-.88,-3.7927,0;3.347,-2.0768,0;6.9485,3.0016,0;6.9541,.9939,0;8.0351,.1508,0;-2.1504,-7.092,0;5.5528,-4.8396,0;9.8996,-1.6521,0;-4.0202,-5.2945,0;3.0571,-5.5455,0;6.1881,-.9296,0;.3453,-6.3771,0;4.3408,-.5059,0;5.547,-2.6998,0;.3294,-4.234,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;3.9156,2.7518,0;.8678,2.0138,0;5.2131,3.5032,0;5.2128,.498,0;8.5327,-1.5098,0;-2.6529,-5.4328,0;3.8671,-4.4353,0;8.7129,-2.9178,0;-2.8372,-4.0254,0;2.5593,-3.8834,0;7.2257,-.9566,0;-1.3442,-5.9822,0;5.0022,-3.5833,0;8.1812,-3.5565,0;-2.3074,-3.3851,0;2.3831,-2.47,0;6.0906,-1.8173,0;-.2117,-5.1182,0;4.8286,-2.1694,0;7.6328,-5.1256,0;6.6903,-4.7913,0;6.9944,-5.4297,0;-2.0122,-2.5219,0;-1.0688,-2.8535,0;-1.3747,-2.216,0;1.4452,-4.1635,0;.9424,-3.299,0;6.9475,3.5016,0;7.3874,1.2435,0;8.4673,.4023,0;-2.5818,-7.3447,0;5.553,-5.3396,0;10.3342,-1.8994,0;-4.4555,-5.0485,0;2.6248,-5.7969,0;6.1864,-.4296,0;.3484,-6.8771,0;

Duplicates ChEBI191990_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191990_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191990_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191990_s0.sdf

Formula	C₃₃H₄₀O₁₈
MW	724.67
InChIKey	ZOLZRMBQJLBHSS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	18
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-2.16
logP	-2.2465
PSA	287.89
MR	168.554
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-684.48135
PM7_Total_Energy_ev	-9906.66377
PM7_Electronic_Energy_ev	-116836.53675
PM7_Dipole_Debye	2.21407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	547.59
PM7_COSMO_Volue_cubic_ang	810.33
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-4.8555
PM7_Electronigativity_ev	4.8555
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	2.951781676474271
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1ccc2c(c1)c(=O)c(c(o2)c3ccc(c(c3)O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)C)O)O)O)O)O)OC6C(C(C(C(O6)C)O)O)O
Canonical_SMILES	O[C@H]1[C@@H](CO[C@H]2O[C@@H](C)[C@@H]([C@@H]([C@@H]2O)O)O)O[C@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)Oc1c(oc2c(c1=O)cccc2)c1ccc(c(c1)O)O
InChI	1/C33H40O18/c1-11-19(36)23(40)26(43)31(46-11)45-10-18-22(39)25(42)30(51-32-27(44)24(41)20(37)12(2)47-32)33(49-18)50-29-21(38)14-5-3-4-6-17(14)48-28(29)13-7-8-15(34)16(35)9-13/h3-9,11-12,18-20,22-27,30-37,39-44H,10H2,1-2H3
InChI_3D	1S/C33H40O18/c1-11-19(36)23(40)26(43)31(46-11)45-10-18-22(39)25(42)30(51-32-27(44)24(41)20(37)12(2)47-32)33(49-18)50-29-21(38)14-5-3-4-6-17(14)48-28(29)13-7-8-15(34)16(35)9-13/h3-9,11-12,18-20,22-27,30-37,39-44H,10H2,1-2H3/t11-,12-,18+,19-,20-,22-,23-,24-,25-,26-,27-,30+,31-,32+,33-/m0/s1
AuxInfo	1/0/N:32,31,1,2,3,5,4,6,7,33,26,25,8,9,11,12,10,27,20,19,14,21,17,16,18,23,22,13,15,24,29,28,30,39,40,45,44,34,46,42,41,43,48,47,51,37,36,35,38,49,50/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s4d7;d3;d5s9;s6;s7d11;s8;s9;d13s14;;;;s16;s17;s18;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d14;s10s13;s25s28;s26s29;s27s30;s11;s12;s16;s17;s18;s19;s20;s21;s22;s23;s15s30;s24s28;s29s33;s1;s2;s3;s4;s5;s6;s7;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;/rC:;0,1.0057,0;.868,-.4978,0;4.3484,2.5014,0;.868,1.5138,0;5.2134,3.0032,0;5.2147,.998,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;8.0408,-1.5991,0;-2.1612,-5.342,0;4.037,-3.9651,0;8.3895,-2.5364,0;-2.5127,-4.4058,0;3.0515,-3.7955,0;7.0557,-1.4268,0;-1.1756,-5.5115,0;4.6811,-3.2001,0;7.7466,-3.3092,0;-1.8721,-3.6311,0;2.7065,-2.8514,0;6.4128,-2.1996,0;-.535,-4.7368,0;4.3361,-2.2559,0;7.1615,-4.9585,0;-1.5405,-2.6877,0;1.1938,-3.7313,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.755,-3.1447,0;-.88,-3.7927,0;3.347,-2.0768,0;6.9485,3.0016,0;6.9541,.9939,0;8.0351,.1508,0;-2.1504,-7.092,0;5.5528,-4.8396,0;9.8996,-1.6521,0;-4.0202,-5.2945,0;3.0571,-5.5455,0;6.1881,-.9296,0;.3453,-6.3771,0;4.3408,-.5059,0;5.547,-2.6998,0;.3294,-4.234,0;-.4327,-.2506,0;-.4338,1.2544,0;.8677,-.9978,0;3.9156,2.7518,0;.8678,2.0138,0;5.2131,3.5032,0;5.2128,.498,0;8.5327,-1.5098,0;-2.6529,-5.4328,0;3.8671,-4.4353,0;8.7129,-2.9178,0;-2.8372,-4.0254,0;2.5593,-3.8834,0;7.2257,-.9566,0;-1.3442,-5.9822,0;5.0022,-3.5833,0;8.1812,-3.5565,0;-2.3074,-3.3851,0;2.3831,-2.47,0;6.0906,-1.8173,0;-.2117,-5.1182,0;4.8286,-2.1694,0;7.6328,-5.1256,0;6.6903,-4.7913,0;6.9944,-5.4297,0;-2.0122,-2.5219,0;-1.0688,-2.8535,0;-1.3747,-2.216,0;1.4452,-4.1635,0;.9424,-3.299,0;6.9475,3.5016,0;7.3874,1.2435,0;8.4673,.4023,0;-2.5818,-7.3447,0;5.553,-5.3396,0;10.3342,-1.8994,0;-4.4555,-5.0485,0;2.6248,-5.7969,0;6.1864,-.4296,0;.3484,-6.8771,0;
Duplicates	ChEBI191990_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191990_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191990_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191990_s0.sdf