CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191743_s0 (105500)

Formula C₂₇H₃₀O₁₇

MW 626.52

InChIKey AQHGCHUVXUMKOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 17

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.64

logP -2.7147

PSA 289.66

MR 142.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -643.16336

PM7_Total_Energy_ev -8739.74538

PM7_Electronic_Energy_ev -90161.84285

PM7_Dipole_Debye 3.59561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 508.69

PM7_COSMO_Volue_cubic_ang 665.52

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -5.2345

PM7_Electronigativity_ev 5.2345

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 3.3599007050889025

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](Oc3c(O)cc(c4c3oc(cc4=O)c3ccc(c(c3)O)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C27H30O17/c28-6-15-18(34)20(36)22(38)26(42-15)40-7-16-19(35)21(37)23(39)27(43-16)44-24-13(33)4-11(31)17-12(32)5-14(41-25(17)24)8-1-2-9(29)10(30)3-8/h1-5,15-16,18-23,26-31,33-39H,6-7H2

InChI_3D 1S/C27H30O17/c28-6-15-18(34)20(36)22(38)26(42-15)40-7-16-19(35)21(37)23(39)27(43-16)44-24-13(33)4-11(31)17-12(32)5-14(41-25(17)24)8-1-2-9(29)10(30)3-8/h1-5,15-16,18-23,26-31,33-39H,6-7H2/t15-,16+,18-,19+,20-,21-,22-,23-,26-,27-/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,26,27,5,8,9,10,15,11,14,22,23,6,19,18,17,16,21,20,12,7,25,24,42,32,33,34,28,35,39,38,37,36,41,40,44,29,31,30,43/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5d13;s6s13;;;s16;s17;s16;s17;s19;s18;s20;s21;s22;s23;d15;s7s14;s23s24;s22s25;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s26;s12s24;s25s27;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;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;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3326,4.1231,0;.5558,10.1851,0;-.6953,4.8937,0;1.5428,10.0244,0;-.9892,3.1838,0;-.0814,9.4144,0;1.8962,9.0833,0;.2954,4.7234,0;.0014,3.0135,0;.272,8.4733,0;3.0399,7.7588,0;.2845,6.4734,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6488,3.7824,0;1.2626,8.303,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;-.9678,11.0461,0;-2.2162,5.7593,0;1.5216,11.7742,0;-1.9736,3.0078,0;-1.5889,8.5254,0;3.6934,7.0019,0;.8676,2.5138,0;.2782,7.4734,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.656,4.5044,0;.7215,10.6568,0;-.5267,5.3645,0;2.0342,10.1167,0;-.9876,2.6838,0;-.406,9.7947,0;2.3261,9.3386,0;.7871,4.8143,0;-.1685,2.5433,0;-.2197,8.3825,0;3.4183,8.0855,0;2.6614,7.432,0;-.2155,6.4703,0;.7845,6.4765,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;-.9724,11.5461,0;-2.2193,6.2593,0;1.9515,12.0295,0;-2.1435,2.5376,0;-2.0242,8.7714,0;4.1846,7.0956,0;

Duplicates ChEBI191743_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191743_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191743_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191743_s0.sdf

Formula	C₂₇H₃₀O₁₇
MW	626.52
InChIKey	AQHGCHUVXUMKOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	17
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.64
logP	-2.7147
PSA	289.66
MR	142.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-643.16336
PM7_Total_Energy_ev	-8739.74538
PM7_Electronic_Energy_ev	-90161.84285
PM7_Dipole_Debye	3.59561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	508.69
PM7_COSMO_Volue_cubic_ang	665.52
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-5.2345
PM7_Electronigativity_ev	5.2345
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	3.3599007050889025
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)c(c(cc3O)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@H]2O[C@@H](Oc3c(O)cc(c4c3oc(cc4=O)c3ccc(c(c3)O)O)O)[C@H]([C@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C27H30O17/c28-6-15-18(34)20(36)22(38)26(42-15)40-7-16-19(35)21(37)23(39)27(43-16)44-24-13(33)4-11(31)17-12(32)5-14(41-25(17)24)8-1-2-9(29)10(30)3-8/h1-5,15-16,18-23,26-31,33-39H,6-7H2
InChI_3D	1S/C27H30O17/c28-6-15-18(34)20(36)22(38)26(42-15)40-7-16-19(35)21(37)23(39)27(43-16)44-24-13(33)4-11(31)17-12(32)5-14(41-25(17)24)8-1-2-9(29)10(30)3-8/h1-5,15-16,18-23,26-31,33-39H,6-7H2/t15-,16+,18-,19+,20-,21-,22-,23-,26-,27-/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,26,27,5,8,9,10,15,11,14,22,23,6,19,18,17,16,21,20,12,7,25,24,42,32,33,34,28,35,39,38,37,36,41,40,44,29,31,30,43/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d6;s2;s3d8;d4s6;s4;s7d11;;s5d13;s6s13;;;s16;s17;s16;s17;s19;s18;s20;s21;s22;s23;d15;s7s14;s23s24;s22s25;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s26;s12s24;s25s27;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;/rC:4.3484,2.5014,0;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;.868,-.4978,0;0,1.0057,0;.868,1.5138,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.3326,4.1231,0;.5558,10.1851,0;-.6953,4.8937,0;1.5428,10.0244,0;-.9892,3.1838,0;-.0814,9.4144,0;1.8962,9.0833,0;.2954,4.7234,0;.0014,3.0135,0;.272,8.4733,0;3.0399,7.7588,0;.2845,6.4734,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6488,3.7824,0;1.2626,8.303,0;6.9485,3.0016,0;6.9541,.9939,0;.8675,-1.4978,0;-.8675,1.5031,0;-2.8452,3.243,0;-.9678,11.0461,0;-2.2162,5.7593,0;1.5216,11.7742,0;-1.9736,3.0078,0;-1.5889,8.5254,0;3.6934,7.0019,0;.8676,2.5138,0;.2782,7.4734,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;-.4327,-.2506,0;3.9084,-.2548,0;-1.656,4.5044,0;.7215,10.6568,0;-.5267,5.3645,0;2.0342,10.1167,0;-.9876,2.6838,0;-.406,9.7947,0;2.3261,9.3386,0;.7871,4.8143,0;-.1685,2.5433,0;-.2197,8.3825,0;3.4183,8.0855,0;2.6614,7.432,0;-.2155,6.4703,0;.7845,6.4765,0;6.9475,3.5016,0;7.3874,1.2435,0;1.3004,-1.748,0;-1.2998,1.2518,0;-3.279,3.4916,0;-.9724,11.5461,0;-2.2193,6.2593,0;1.9515,12.0295,0;-2.1435,2.5376,0;-2.0242,8.7714,0;4.1846,7.0956,0;
Duplicates	ChEBI191743_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191743_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191743_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191743_s0.sdf