CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178130_s0 (94287)

Formula C₂₇H₂₄O₁₈

MW 636.48

InChIKey KCQFLGUEZXYOER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 45

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 18

HB_Donor 11

HB_Acceptor 14

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -3.02

logP -0.2753

PSA 310.66

MR 142.897

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -671.3323

PM7_Total_Energy_ev -8954.56054

PM7_Electronic_Energy_ev -91379.26561

PM7_Dipole_Debye 6.40419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 471.91

PM7_COSMO_Volue_cubic_ang 675.46

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.400448517503426

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydrofuran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OC2C(OC(C2(COC(=O)c3cc(c(c(c3)O)O)O)O)O)COC(=O)c4cc(c(c(c4)O)O)O

Canonical_SMILES O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@]1(O)COC(=O)c1cc(O)c(c(c1)O)O)O

InChI 1/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2

InChI_3D 1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18-,22-,26-,27+/m1/s1

AuxInfo 1/0/N:3,4,5,6,1,2,26,27,8,9,7,12,13,14,15,10,11,23,17,18,16,22,20,21,19,24,25,34,35,36,37,32,33,39,40,38,29,30,28,41,42,44,45,31,43/E:(1,2)(3,4)(5,6)(12,13)(14,15)(16,17)(28,29)(30,31)(32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;;s22;;s22s24;s23;s25;d19;d20;d21;s23s24;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s25;s19s22;s20s26;s21s27;s1;s2;s3;s4;s5;s6;s22;s23;s24;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-1.3357,-3.907,0;.3899,-3.7272,0;-1.1861,5.9288,0;-2.6874,5.0591,0;6.0068,.7005,0;5.6434,-.996,0;-.5245,-3.3223,0;-1.6874,5.0635,0;5.3386,-.0435,0;-1.2315,-4.9068,0;.4941,-4.7269,0;-1.6899,6.7986,0;-3.1912,5.9289,0;6.9897,.49,0;6.6262,-1.2065,0;-.3161,-5.3218,0;-2.695,6.8031,0;7.3044,-.4647,0;-.6281,-2.3277,0;-1.1861,4.1981,0;4.3608,.166,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.1837,2.4661,0;2.7127,-.3666,0;-1.5413,-1.9201,0;-.1861,4.1996,0;4.0533,1.1175,0;.5008,1.5426,0;-2.0428,-5.4915,0;1.4085,-5.1318,0;-1.1886,7.6638,0;-4.1912,5.9246,0;7.6578,1.234,0;6.9309,-2.159,0;-.2124,-6.3164,0;-3.1963,7.6684,0;8.2822,-.6741,0;1.8142,1.8173,0;.8962,-.9944,0;.1814,-1.7406,0;-1.6849,3.3314,0;3.6905,-.5761,0;-1.792,-3.7026,0;.7943,-3.433,0;-.6861,5.9288,0;-2.9361,4.6254,0;5.8524,1.1761,0;5.3077,-1.3665,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;-.751,2.7167,0;-1.6163,2.2155,0;2.8174,.1223,0;2.6079,-.8555,0;-2.4988,-5.2864,0;1.4618,-5.6289,0;-.6886,7.6631,0;-4.4431,6.3565,0;7.5027,1.7093,0;7.4195,-2.2652,0;-.6172,-6.61,0;-2.9469,8.1018,0;8.6174,-.3031,0;1.5647,2.2506,0;1.3004,-1.2887,0;

Duplicates ChEBI178130_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178130_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178130_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178130_s0.sdf

Formula	C₂₇H₂₄O₁₈
MW	636.48
InChIKey	KCQFLGUEZXYOER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	45
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	18
HB_Donor	11
HB_Acceptor	14
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-3.02
logP	-0.2753
PSA	310.66
MR	142.897
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-671.3323
PM7_Total_Energy_ev	-8954.56054
PM7_Electronic_Energy_ev	-91379.26561
PM7_Dipole_Debye	6.40419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	471.91
PM7_COSMO_Volue_cubic_ang	675.46
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.400448517503426
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-4,5-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]tetrahydrofuran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OC2C(OC(C2(COC(=O)c3cc(c(c(c3)O)O)O)O)O)COC(=O)c4cc(c(c(c4)O)O)O
Canonical_SMILES	O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@H]([C@]1(O)COC(=O)c1cc(O)c(c(c1)O)O)O
InChI	1/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2
InChI_3D	1S/C27H24O18/c28-12-1-9(2-13(29)19(12)34)23(37)42-7-18-22(45-25(39)11-5-16(32)21(36)17(33)6-11)27(41,26(40)44-18)8-43-24(38)10-3-14(30)20(35)15(31)4-10/h1-6,18,22,26,28-36,40-41H,7-8H2/t18-,22-,26-,27+/m1/s1
AuxInfo	1/0/N:3,4,5,6,1,2,26,27,8,9,7,12,13,14,15,10,11,23,17,18,16,22,20,21,19,24,25,34,35,36,37,32,33,39,40,38,29,30,28,41,42,44,45,31,43/E:(1,2)(3,4)(5,6)(12,13)(14,15)(16,17)(28,29)(30,31)(32,33)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s2;d3s4;d5s6;s1;d2;s3;d4;s5;d6;d10s11;d12s13;d14s15;s7;s8;s9;;s22;;s22s24;s23;s25;d19;d20;d21;s23s24;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s25;s19s22;s20s26;s21s27;s1;s2;s3;s4;s5;s6;s22;s23;s24;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:-1.3357,-3.907,0;.3899,-3.7272,0;-1.1861,5.9288,0;-2.6874,5.0591,0;6.0068,.7005,0;5.6434,-.996,0;-.5245,-3.3223,0;-1.6874,5.0635,0;5.3386,-.0435,0;-1.2315,-4.9068,0;.4941,-4.7269,0;-1.6899,6.7986,0;-3.1912,5.9289,0;6.9897,.49,0;6.6262,-1.2065,0;-.3161,-5.3218,0;-2.695,6.8031,0;7.3044,-.4647,0;-.6281,-2.3277,0;-1.1861,4.1981,0;4.3608,.166,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.1837,2.4661,0;2.7127,-.3666,0;-1.5413,-1.9201,0;-.1861,4.1996,0;4.0533,1.1175,0;.5008,1.5426,0;-2.0428,-5.4915,0;1.4085,-5.1318,0;-1.1886,7.6638,0;-4.1912,5.9246,0;7.6578,1.234,0;6.9309,-2.159,0;-.2124,-6.3164,0;-3.1963,7.6684,0;8.2822,-.6741,0;1.8142,1.8173,0;.8962,-.9944,0;.1814,-1.7406,0;-1.6849,3.3314,0;3.6905,-.5761,0;-1.792,-3.7026,0;.7943,-3.433,0;-.6861,5.9288,0;-2.9361,4.6254,0;5.8524,1.1761,0;5.3077,-1.3665,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;-.751,2.7167,0;-1.6163,2.2155,0;2.8174,.1223,0;2.6079,-.8555,0;-2.4988,-5.2864,0;1.4618,-5.6289,0;-.6886,7.6631,0;-4.4431,6.3565,0;7.5027,1.7093,0;7.4195,-2.2652,0;-.6172,-6.61,0;-2.9469,8.1018,0;8.6174,-.3031,0;1.5647,2.2506,0;1.3004,-1.2887,0;
Duplicates	ChEBI178130_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178130_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178130_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178130_s0.sdf