CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32082 (10020)

Formula C₂₇H₃₀O₁₇

MW 626.52

InChIKey RDUAJIJVNHKTQC-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 -3.52

logP -2.7147

PSA 289.66

MR 142.541

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -645.6661

PM7_Total_Energy_ev -8739.92299

PM7_Electronic_Energy_ev -88576.217

PM7_Dipole_Debye 2.73039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 525.27

PM7_COSMO_Volue_cubic_ang 655.65

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 3.137511102977062

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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one

SMILES c1cc(c(cc1c2c(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)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)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/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2

InChI_3D 1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,26,27,6,11,9,10,12,8,22,23,7,18,19,14,16,17,20,13,15,21,24,25,41,42,34,32,33,35,38,39,28,36,37,40,29,30,31,43,44/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s8s13;s22s24;s23s25;s9;s10;s11;s12;s16;s17;s18;s19;s20;s26;s27;s15s25;s21s24;s1;s2;s3;s4;s5;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;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;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;6.9485,3.0016,0;6.9541,.9939,0;-.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;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.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;6.9475,3.5016,0;7.3874,1.2435,0;-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 ChEBI32082

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32082.sdf

Formula	C₂₇H₃₀O₁₇
MW	626.52
InChIKey	RDUAJIJVNHKTQC-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	-3.52
logP	-2.7147
PSA	289.66
MR	142.541
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-645.6661
PM7_Total_Energy_ev	-8739.92299
PM7_Electronic_Energy_ev	-88576.217
PM7_Dipole_Debye	2.73039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	525.27
PM7_COSMO_Volue_cubic_ang	655.65
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	3.137511102977062
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-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(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)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)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/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2
InChI_3D	1S/C27H30O17/c28-6-14-17(34)20(37)22(39)26(41-14)44-25-21(38)18(35)15(7-29)42-27(25)43-24-19(36)16-12(33)4-9(30)5-13(16)40-23(24)8-1-2-10(31)11(32)3-8/h1-5,14-15,17-18,20-22,25-35,37-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,26,27,6,11,9,10,12,8,22,23,7,18,19,14,16,17,20,13,15,21,24,25,41,42,34,32,33,35,38,39,28,36,37,40,29,30,31,43,44/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;;s16;s17;s16;s17;s18;s19;s20;s21;s22;s23;d14;s8s13;s22s24;s23s25;s9;s10;s11;s12;s16;s17;s18;s19;s20;s26;s27;s15s25;s21s24;s1;s2;s3;s4;s5;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;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;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;6.9485,3.0016,0;6.9541,.9939,0;-.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;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.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;6.9475,3.5016,0;7.3874,1.2435,0;-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	ChEBI32082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32082.sdf