CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187766_s0 (102168)

Formula C₃₀H₂₆O₁₄

MW 610.53

InChIKey UVCBMXSJQAXKON-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 14

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0

logP 1.431

PSA 236.81

MR 151.529

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -478.33563

PM7_Total_Energy_ev -8168.19146

PM7_Electronic_Energy_ev -80382.21987

PM7_Dipole_Debye 6.45752

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.221

PM7_COSMO_Area_square_ang 521.04

PM7_COSMO_Volue_cubic_ang 656.1

PM7_Electron_Affinity_ev 1.221

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev -5.311

PM7_Electronigativity_ev 5.311

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 3.448254400977995

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=Cc5ccc(cc5)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)OC(=O)/C=C/c1ccc(cc1)O

InChI 1/C30H26O14/c31-12-21-24(38)26(40)29(43-22(37)8-3-13-1-5-15(32)6-2-13)30(42-21)44-28-25(39)23-19(36)10-16(33)11-20(23)41-27(28)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,29-36,38,40H,12H2

InChI_3D 1S/C30H26O14/c31-12-21-24(38)26(40)29(43-22(37)8-3-13-1-5-15(32)6-2-13)30(42-21)44-28-25(39)23-19(36)10-16(33)11-20(23)41-27(28)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,29-36,38,40H,12H2/b8-3+/t21-,24-,26+,29-,30+/m1/s1

AuxInfo 1/0/N:2,3,22,1,5,6,4,23,7,9,8,30,12,10,14,17,15,16,18,13,28,24,11,26,20,25,19,21,27,29,42,35,38,36,37,39,32,41,31,40,33,34,44,43/E:(1,2)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s11;s5d6;s4;s7d15;s8d9;s9d11;s10;s11;d19s20;s12;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s13s19;s28s29;s14;s15;s16;s17;s18;s25;s26;s30;s21s29;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2102,1.0006,0;11.1737,-3.2026,0;10.3058,-1.7003,0;6.0796,1.4948,0;12.0441,-2.6998,0;11.1762,-1.1975,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;10.309,-2.7003,0;1.7374,1.0057,0;12.0498,-1.6946,0;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;9.4431,-3.2006,0;8.5769,-2.7008,0;7.7111,-3.2011,0;4.6855,-4.3418,0;3.7,-4.1722,0;5.3296,-3.5768,0;3.355,-3.2281,0;4.9846,-2.6326,0;1.8423,-4.108,0;2.5998,-1.5032,0;7.7114,-4.2011,0;2.6052,1.5109,0;3.9956,-2.4535,0;12.9156,-1.1944,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;6.2013,-5.2164,0;3.7056,-5.9222,0;.9779,-4.6108,0;4.9893,-.8827,0;6.8449,-2.7013,0;5.2083,.5006,0;11.1732,-3.7026,0;9.8724,-1.4511,0;6.5113,1.2425,0;12.4765,-2.9509,0;11.1746,-.6975,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.4433,-3.7006,0;8.5768,-2.2008,0;4.5156,-4.812,0;3.2078,-4.2602,0;5.6507,-3.96,0;3.0316,-2.8468,0;5.4771,-2.5462,0;2.0937,-4.5402,0;1.5909,-3.6758,0;13.3487,-1.4443,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;.4343,-1.7476,0;6.2015,-5.7164,0;3.2734,-6.1736,0;.9795,-5.1108,0;

Duplicates ChEBI187766_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187766_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187766_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187766_s0.sdf

Formula	C₃₀H₂₆O₁₄
MW	610.53
InChIKey	UVCBMXSJQAXKON-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	14
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0
logP	1.431
PSA	236.81
MR	151.529
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-478.33563
PM7_Total_Energy_ev	-8168.19146
PM7_Electronic_Energy_ev	-80382.21987
PM7_Dipole_Debye	6.45752
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.221
PM7_COSMO_Area_square_ang	521.04
PM7_COSMO_Volue_cubic_ang	656.1
PM7_Electron_Affinity_ev	1.221
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	-5.311
PM7_Electronigativity_ev	5.311
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	3.448254400977995
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=Cc5ccc(cc5)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)OC(=O)/C=C/c1ccc(cc1)O
InChI	1/C30H26O14/c31-12-21-24(38)26(40)29(43-22(37)8-3-13-1-5-15(32)6-2-13)30(42-21)44-28-25(39)23-19(36)10-16(33)11-20(23)41-27(28)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,29-36,38,40H,12H2
InChI_3D	1S/C30H26O14/c31-12-21-24(38)26(40)29(43-22(37)8-3-13-1-5-15(32)6-2-13)30(42-21)44-28-25(39)23-19(36)10-16(33)11-20(23)41-27(28)14-4-7-17(34)18(35)9-14/h1-11,21,24,26,29-36,38,40H,12H2/b8-3+/t21-,24-,26+,29-,30+/m1/s1
AuxInfo	1/0/N:2,3,22,1,5,6,4,23,7,9,8,30,12,10,14,17,15,16,18,13,28,24,11,26,20,25,19,21,27,29,42,35,38,36,37,39,32,41,31,40,33,34,44,43/E:(1,2)(5,6)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1d7;;s2d3;d8s11;s5d6;s4;s7d15;s8d9;s9d11;s10;s11;d19s20;s12;w22;s23;;s25;s25;s26;s27;s28;d20;d24;s13s19;s28s29;s14;s15;s16;s17;s18;s25;s26;s30;s21s29;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;s25;s26;s27;s28;s29;s30;s30;s35;s36;s37;s38;s39;s40;s41;s42;/rC:5.2102,1.0006,0;11.1737,-3.2026,0;10.3058,-1.7003,0;6.0796,1.4948,0;12.0441,-2.6998,0;11.1762,-1.1975,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;10.309,-2.7003,0;1.7374,1.0057,0;12.0498,-1.6946,0;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;9.4431,-3.2006,0;8.5769,-2.7008,0;7.7111,-3.2011,0;4.6855,-4.3418,0;3.7,-4.1722,0;5.3296,-3.5768,0;3.355,-3.2281,0;4.9846,-2.6326,0;1.8423,-4.108,0;2.5998,-1.5032,0;7.7114,-4.2011,0;2.6052,1.5109,0;3.9956,-2.4535,0;12.9156,-1.1944,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;.8675,-1.4978,0;6.2013,-5.2164,0;3.7056,-5.9222,0;.9779,-4.6108,0;4.9893,-.8827,0;6.8449,-2.7013,0;5.2083,.5006,0;11.1732,-3.7026,0;9.8724,-1.4511,0;6.5113,1.2425,0;12.4765,-2.9509,0;11.1746,-.6975,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;9.4433,-3.7006,0;8.5768,-2.2008,0;4.5156,-4.812,0;3.2078,-4.2602,0;5.6507,-3.96,0;3.0316,-2.8468,0;5.4771,-2.5462,0;2.0937,-4.5402,0;1.5909,-3.6758,0;13.3487,-1.4443,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;.4343,-1.7476,0;6.2015,-5.7164,0;3.2734,-6.1736,0;.9795,-5.1108,0;
Duplicates	ChEBI187766_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187766_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187766_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187766_s0.sdf