CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185198_s0 (99856)

Formula C₂₇H₂₈O₁₈

MW 640.51

InChIKey FDTKEGYLICCQKX-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 18

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.35

logP -2.9735

PSA 306.73

MR 142.889

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -679.95514

PM7_Total_Energy_ev -9008.1392

PM7_Electronic_Energy_ev -89100.05829

PM7_Dipole_Debye 3.1905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 521.09

PM7_COSMO_Volue_cubic_ang 657.1

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.339

PM7_Electronigativity_ev 5.339

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.5909449483497102

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-6-[5-[3,5-dihydroxy-4-oxo-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C27H28O18/c28-6-13-15(31)17(33)21(37)26(44-13)41-8-4-10(30)14-12(5-8)42-23(19(35)16(14)32)7-1-2-9(29)11(3-7)43-27-22(38)18(34)20(36)24(45-27)25(39)40/h1-5,13,15,17-18,20-22,24,26-31,33-38H,6H2,(H,39,40)/f/h39H

InChI_3D 1S/C27H28O18/c28-6-13-15(31)17(33)21(37)26(44-13)41-8-4-10(30)14-12(5-8)42-23(19(35)16(14)32)7-1-2-9(29)11(3-7)43-27-22(38)18(34)20(36)24(45-27)25(39)40/h1-5,13,15,17-18,20-22,24,26-31,33-38H,6H2,(H,39,40)/t13-,15-,17+,18+,20-,21+,22+,24-,26-,27+/m1/s1

AuxInfo 1/1/N:1,2,3,5,4,27,6,11,9,12,10,8,24,7,21,14,20,19,15,18,23,22,13,17,16,26,25,43,33,34,40,28,39,38,35,37,42,41,29,36,45,30,44,32,31/E:(39,40)/F:1,2,3,5,4,27,6,11,9,12,10,8,24,7,21,14,20,19,15,18,23,22,13,17,16,26,25,43,33,34,40,28,39,38,35,37,42,41,36,29,45,30,44,32,31/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s24;d14;d16;s8s13;s17s25;s24s26;s9;s12;s15;s16;s18;s19;s20;s21;s22;s23;s27;s10s25;s11s26;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;5.6426,6.4006,0;4.6585,6.2229,0;3.6685,6.3973,0;3.0281,5.6293,0;-3.3584,.3957,0;-3.7096,1.332,0;3.3675,4.6887,0;-2.3728,.226,0;-3.0688,2.1065,0;4.3575,4.5142,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;6.2885,5.6372,0;2.6052,1.5109,0;5.008,5.2805,0;-2.0768,1.9447,0;6.9528,2.9942,0;.8675,-1.4978,0;4.3408,-.5059,0;5.9808,7.3417,0;2.1512,7.2692,0;1.5118,4.7556,0;-3.3479,-1.3543,0;-5.2173,.4436,0;3.3667,3.6887,0;-1.5038,-.2688,0;-2.1564,4.7007,0;5.2216,4.011,0;-.8675,1.5031,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;4.6574,6.7229,0;3.839,6.8674,0;2.7063,6.012,0;-3.8501,.305,0;-4.034,1.7125,0;2.875,4.6027,0;-2.5415,-.2447,0;-3.504,2.3526,0;4.1856,4.0447,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;7.3841,2.7412,0;1.3004,-1.748,0;4.3394,-1.0059,0;6.4728,7.4305,0;2.1501,7.7692,0;1.079,5.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;2.9335,3.439,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI185198_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185198_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185198_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185198_s0.sdf

Formula	C₂₇H₂₈O₁₈
MW	640.51
InChIKey	FDTKEGYLICCQKX-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	18
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.35
logP	-2.9735
PSA	306.73
MR	142.889
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-679.95514
PM7_Total_Energy_ev	-9008.1392
PM7_Electronic_Energy_ev	-89100.05829
PM7_Dipole_Debye	3.1905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	521.09
PM7_COSMO_Volue_cubic_ang	657.1
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.339
PM7_Electronigativity_ev	5.339
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.5909449483497102
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-6-[5-[3,5-dihydroxy-4-oxo-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-yl]-2-hydroxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O)c2ccc(c(c2)O[C@H]2O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]2O)O)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C27H28O18/c28-6-13-15(31)17(33)21(37)26(44-13)41-8-4-10(30)14-12(5-8)42-23(19(35)16(14)32)7-1-2-9(29)11(3-7)43-27-22(38)18(34)20(36)24(45-27)25(39)40/h1-5,13,15,17-18,20-22,24,26-31,33-38H,6H2,(H,39,40)/f/h39H
InChI_3D	1S/C27H28O18/c28-6-13-15(31)17(33)21(37)26(44-13)41-8-4-10(30)14-12(5-8)42-23(19(35)16(14)32)7-1-2-9(29)11(3-7)43-27-22(38)18(34)20(36)24(45-27)25(39)40/h1-5,13,15,17-18,20-22,24,26-31,33-38H,6H2,(H,39,40)/t13-,15-,17+,18+,20-,21+,22+,24-,26-,27+/m1/s1
AuxInfo	1/1/N:1,2,3,5,4,27,6,11,9,12,10,8,24,7,21,14,20,19,15,18,23,22,13,17,16,26,25,43,33,34,40,28,39,38,35,37,42,41,29,36,45,30,44,32,31/E:(39,40)/F:1,2,3,5,4,27,6,11,9,12,10,8,24,7,21,14,20,19,15,18,23,22,13,17,16,26,25,43,33,34,40,28,39,38,35,37,42,41,36,29,45,30,44,32,31/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;;s20;s19;s20;s21;s22;s23;s24;d14;d16;s8s13;s17s25;s24s26;s9;s12;s15;s16;s18;s19;s20;s21;s22;s23;s27;s10s25;s11s26;s1;s2;s3;s4;s5;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/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;5.6426,6.4006,0;4.6585,6.2229,0;3.6685,6.3973,0;3.0281,5.6293,0;-3.3584,.3957,0;-3.7096,1.332,0;3.3675,4.6887,0;-2.3728,.226,0;-3.0688,2.1065,0;4.3575,4.5142,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5998,-1.5032,0;6.2885,5.6372,0;2.6052,1.5109,0;5.008,5.2805,0;-2.0768,1.9447,0;6.9528,2.9942,0;.8675,-1.4978,0;4.3408,-.5059,0;5.9808,7.3417,0;2.1512,7.2692,0;1.5118,4.7556,0;-3.3479,-1.3543,0;-5.2173,.4436,0;3.3667,3.6887,0;-1.5038,-.2688,0;-2.1564,4.7007,0;5.2216,4.011,0;-.8675,1.5031,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;4.6574,6.7229,0;3.839,6.8674,0;2.7063,6.012,0;-3.8501,.305,0;-4.034,1.7125,0;2.875,4.6027,0;-2.5415,-.2447,0;-3.504,2.3526,0;4.1856,4.0447,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;7.3841,2.7412,0;1.3004,-1.748,0;4.3394,-1.0059,0;6.4728,7.4305,0;2.1501,7.7692,0;1.079,5.0059,0;-3.7794,-1.6068,0;-5.6525,.6898,0;2.9335,3.439,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI185198_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185198_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185198_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185198_s0.sdf