CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31743 (9736)

Formula C₂₇H₃₀O₁₆

MW 610.52

InChIKey LKZDFKLGDGSGEO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 16

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -2.86

logP -2.4203

PSA 269.43

MR 140.518

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -603.02863

PM7_Total_Energy_ev -8444.60187

PM7_Electronic_Energy_ev -86729.64422

PM7_Dipole_Debye 7.52617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 498.95

PM7_COSMO_Volue_cubic_ang 667.86

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.42

PM7_Global_Hardness_ev 4.21

PM7_Global_Softness_ev 0.2375296912114014

PM7_Chemical_Potential_ev -5.179

PM7_Electronigativity_ev 5.179

PM7_Back_Donation_Energy_ev -1.0525

PM7_Electrophilicity_ev 3.1855155581947745

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

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2

InChI_3D 1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,26,27,7,10,11,12,9,22,23,8,18,19,14,16,17,20,13,15,21,24,25,40,41,32,33,34,37,38,28,35,36,39,29,30,31,42,43/E:(1,2)(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s9s13;s22s24;s23s25;s10;s11;s12;s16;s17;s18;s19;s20;s26;s27;s15s25;s21s24;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3387,-1.6007,0;4.6855,-4.3418,0;9.6874,-2.538,0;3.7,-4.1722,0;8.3536,-1.4283,0;5.3296,-3.5768,0;9.0446,-3.3107,0;3.355,-3.2281,0;7.7108,-2.2011,0;4.9846,-2.6326,0;8.4595,-4.96,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;9.333,.1493,0;6.2013,-5.2164,0;11.1976,-1.6536,0;3.7056,-5.9222,0;6.8353,-.5583,0;8.1251,-5.9024,0;.9779,-4.6108,0;4.9893,-.8827,0;6.8449,-2.7013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;9.8307,-1.5113,0;4.5156,-4.812,0;10.0108,-2.9193,0;3.2078,-4.2602,0;8.5236,-.9581,0;5.6507,-3.96,0;9.4791,-3.558,0;3.0316,-2.8468,0;7.3885,-1.8188,0;5.4771,-2.5462,0;8.9307,-5.1272,0;7.9882,-4.7928,0;2.0937,-4.5402,0;1.5909,-3.6758,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.7652,.4007,0;6.2015,-5.7164,0;11.6321,-1.901,0;3.2734,-6.1736,0;6.8336,-.0583,0;8.4496,-6.2828,0;.9795,-5.1108,0;

Duplicates ChEBI31743;ChEBI80528;ChEBI139414_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31743.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31743.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31743.sdf

Formula	C₂₇H₃₀O₁₆
MW	610.52
InChIKey	LKZDFKLGDGSGEO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	16
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-2.86
logP	-2.4203
PSA	269.43
MR	140.518
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-603.02863
PM7_Total_Energy_ev	-8444.60187
PM7_Electronic_Energy_ev	-86729.64422
PM7_Dipole_Debye	7.52617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	498.95
PM7_COSMO_Volue_cubic_ang	667.86
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.42
PM7_Global_Hardness_ev	4.21
PM7_Global_Softness_ev	0.2375296912114014
PM7_Chemical_Potential_ev	-5.179
PM7_Electronigativity_ev	5.179
PM7_Back_Donation_Energy_ev	-1.0525
PM7_Electrophilicity_ev	3.1855155581947745
OPENEYE_Name	3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2
InChI_3D	1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,26,27,7,10,11,12,9,22,23,8,18,19,14,16,17,20,13,15,21,24,25,40,41,32,33,34,37,38,28,35,36,39,29,30,31,42,43/E:(1,2)(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s7;s8;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s9s13;s22s24;s23s25;s10;s11;s12;s16;s17;s18;s19;s20;s26;s27;s15s25;s21s24;s1;s2;s3;s4;s5;s6;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;9.3387,-1.6007,0;4.6855,-4.3418,0;9.6874,-2.538,0;3.7,-4.1722,0;8.3536,-1.4283,0;5.3296,-3.5768,0;9.0446,-3.3107,0;3.355,-3.2281,0;7.7108,-2.2011,0;4.9846,-2.6326,0;8.4595,-4.96,0;1.8423,-4.108,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.053,-3.1462,0;3.9956,-2.4535,0;6.9552,3.0005,0;-.8675,1.5031,0;.8675,-1.4978,0;9.333,.1493,0;6.2013,-5.2164,0;11.1976,-1.6536,0;3.7056,-5.9222,0;6.8353,-.5583,0;8.1251,-5.9024,0;.9779,-4.6108,0;4.9893,-.8827,0;6.8449,-2.7013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;-.4327,-.2506,0;9.8307,-1.5113,0;4.5156,-4.812,0;10.0108,-2.9193,0;3.2078,-4.2602,0;8.5236,-.9581,0;5.6507,-3.96,0;9.4791,-3.558,0;3.0316,-2.8468,0;7.3885,-1.8188,0;5.4771,-2.5462,0;8.9307,-5.1272,0;7.9882,-4.7928,0;2.0937,-4.5402,0;1.5909,-3.6758,0;6.9563,3.5005,0;-1.2998,1.2518,0;.4343,-1.7476,0;9.7652,.4007,0;6.2015,-5.7164,0;11.6321,-1.901,0;3.2734,-6.1736,0;6.8336,-.0583,0;8.4496,-6.2828,0;.9795,-5.1108,0;
Duplicates	ChEBI31743;ChEBI80528;ChEBI139414_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31743.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31743.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31743.sdf