CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191560_s0 (105349)

Formula C₃₅H₃₀O₁₆

MW 706.61

InChIKey PYUXYCIEXJYNLI-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 51

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 16

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP 1.09

logP 2.7758

PSA 245.02

MR 175.176

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.94904

PM7_Total_Energy_ev -9424.88476

PM7_Electronic_Energy_ev -105187.94084

PM7_Dipole_Debye 5.07385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -1.95

PM7_COSMO_Area_square_ang 557.09

PM7_COSMO_Volue_cubic_ang 770.14

PM7_Electron_Affinity_ev 1.95

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 6.997

PM7_Global_Hardness_ev 3.4985

PM7_Global_Softness_ev 0.28583678719451194

PM7_Chemical_Potential_ev -5.4485

PM7_Electronigativity_ev 5.4485

PM7_Back_Donation_Energy_ev -0.874625

PM7_Electrophilicity_ev 4.242697191653566

OPENEYE_Name 7-(4-hydroxy-3,5-dimethoxy-phenyl)-11-oxo-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaene-3-carboxylic acid

SMILES c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)Oc3c(oc4cc(=O)cc5c4c3cc(o5)C(=O)O)c6cc(c(c(c6)OC)O)OC)O)O)O)O

Canonical_SMILES COc1cc(cc(c1O)OC)c1oc2cc(=O)cc3c2c(c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)cc(o3)C(=O)O

InChI 1/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35-36,39-42H,14H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35-36,39-42H,14H2,1-2H3,(H,43,44)/b8-5+/t25-,29-,30+,31-,35+/m1/s1

AuxInfo 1/1/N:33,34,1,2,24,3,4,25,5,6,15,14,13,35,8,7,9,23,17,20,19,10,11,22,31,27,18,12,29,28,30,16,21,26,32,42,36,38,43,46,45,47,37,44,48,49,51,40,39,41,50/E:(1,2)(3,4)(6,7)(9,10)(22,23)(43,44)(45,46)/F:33,34,1,2,24,3,4,25,5,6,15,14,13,35,8,7,9,23,17,20,19,10,11,22,31,27,18,12,29,28,30,16,21,26,32,42,36,38,43,46,45,47,44,37,48,49,51,40,39,41,50/E:(1,2)(3,4)(6,7)(9,10)(22,23)(45,46)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;;;;s7;s13;d17;d14s18;d15s18;d16s17;d13;s14s15;s8;w24;s22;s25;;s28;s28;s29;s30;;;s31;d23;d26;d27;s16s19;s20s22;s31s32;s9;s12;s26;s28;s29;s30;s10s33;s11s34;s21s32;s27s35;s1;s2;s3;s4;s5;s6;s13;s14;s15;s24;s25;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s42;s43;s44;s45;s46;s47;/rC:-.3119,-9.6823,0;1.0072,-8.5552,0;.3411,-10.4465,0;1.6602,-9.3194,0;-1.7306,0,0;-.8609,-1.5013,0;-.8653,-.5013,0;.0245,-8.7405,0;1.3304,-10.2689,0;-2.6004,-.5039,0;-1.7307,-2.0052,0;-2.6049,-1.509,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8707,-.4993,0;3.4805,-.0074,0;1.7576,3.0193,0;-.6251,-7.9802,0;-.2915,-7.0375,0;4.3437,-.5123,0;-.9411,-6.2772,0;3.7238,-4.2313,0;3.0871,-5.0024,0;3.3798,-3.2923,0;2.0963,-4.8328,0;2.3891,-3.1227,0;-3.4642,.9974,0;-2.5901,-3.509,0;.3757,-5.1521,0;1.7687,4.0192,0;4.338,-1.5123,0;-1.9243,-6.4597,0;0,1.0089,0;3.4848,1.0014,0;1.7423,-3.8921,0;1.9801,-11.0292,0;-3.4702,-2.0103,0;5.2125,-.0172,0;5.2358,-3.3502,0;4.6087,-5.8669,0;3.3758,-2.2923,0;-3.4657,-.0026,0;-1.7263,-3.0052,0;.8726,-2.2493,0;-.6075,-5.3345,0;-.8036,-9.7728,0;1.1733,-8.0836,0;.1729,-10.9173,0;2.1515,-9.2267,0;-1.7306,.5,0;-.4272,-1.75,0;2.6011,-1.0053,0;.4453,2.7783,0;3.0621,2.7511,0;-1.1167,-8.0714,0;.2001,-6.9463,0;4.0475,-4.6124,0;2.9189,-5.4733,0;3.872,-3.2039,0;2.0998,-5.3328,0;2.5586,-2.6523,0;-2.9642,.9967,0;-3.9642,.9981,0;-3.4635,1.4974,0;-2.842,-3.0771,0;-2.3382,-3.9409,0;-3.022,-3.7609,0;.4669,-5.6437,0;.2845,-4.6605,0;1.8133,-11.5006,0;-3.9035,-1.7609,0;5.6441,-.2696,0;5.6699,-3.5984,0;4.6122,-6.3669,0;3.8078,-2.0405,0;

Duplicates ChEBI191560_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191560_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191560_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191560_s0.sdf

Formula	C₃₅H₃₀O₁₆
MW	706.61
InChIKey	PYUXYCIEXJYNLI-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	51
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	16
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	1.09
logP	2.7758
PSA	245.02
MR	175.176
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.94904
PM7_Total_Energy_ev	-9424.88476
PM7_Electronic_Energy_ev	-105187.94084
PM7_Dipole_Debye	5.07385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-1.95
PM7_COSMO_Area_square_ang	557.09
PM7_COSMO_Volue_cubic_ang	770.14
PM7_Electron_Affinity_ev	1.95
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	6.997
PM7_Global_Hardness_ev	3.4985
PM7_Global_Softness_ev	0.28583678719451194
PM7_Chemical_Potential_ev	-5.4485
PM7_Electronigativity_ev	5.4485
PM7_Back_Donation_Energy_ev	-0.874625
PM7_Electrophilicity_ev	4.242697191653566
OPENEYE_Name	7-(4-hydroxy-3,5-dimethoxy-phenyl)-11-oxo-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaene-3-carboxylic acid
SMILES	c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)Oc3c(oc4cc(=O)cc5c4c3cc(o5)C(=O)O)c6cc(c(c(c6)OC)O)OC)O)O)O)O
Canonical_SMILES	COc1cc(cc(c1O)OC)c1oc2cc(=O)cc3c2c(c1O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(cc2)O)[C@H]([C@@H]([C@H]1O)O)O)cc(o3)C(=O)O
InChI	1/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35-36,39-42H,14H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C35H30O16/c1-45-22-9-16(10-23(46-2)28(22)39)32-33(19-13-24(34(43)44)48-20-11-18(37)12-21(49-32)27(19)20)51-35-31(42)30(41)29(40)25(50-35)14-47-26(38)8-5-15-3-6-17(36)7-4-15/h3-13,25,29-31,35-36,39-42H,14H2,1-2H3,(H,43,44)/b8-5+/t25-,29-,30+,31-,35+/m1/s1
AuxInfo	1/1/N:33,34,1,2,24,3,4,25,5,6,15,14,13,35,8,7,9,23,17,20,19,10,11,22,31,27,18,12,29,28,30,16,21,26,32,42,36,38,43,46,45,47,37,44,48,49,51,40,39,41,50/E:(1,2)(3,4)(6,7)(9,10)(22,23)(43,44)(45,46)/F:33,34,1,2,24,3,4,25,5,6,15,14,13,35,8,7,9,23,17,20,19,10,11,22,31,27,18,12,29,28,30,16,21,26,32,42,36,38,43,46,45,47,44,37,48,49,51,40,39,41,50/E:(1,2)(3,4)(6,7)(9,10)(22,23)(45,46)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;;;;s7;s13;d17;d14s18;d15s18;d16s17;d13;s14s15;s8;w24;s22;s25;;s28;s28;s29;s30;;;s31;d23;d26;d27;s16s19;s20s22;s31s32;s9;s12;s26;s28;s29;s30;s10s33;s11s34;s21s32;s27s35;s1;s2;s3;s4;s5;s6;s13;s14;s15;s24;s25;s28;s29;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s42;s43;s44;s45;s46;s47;/rC:-.3119,-9.6823,0;1.0072,-8.5552,0;.3411,-10.4465,0;1.6602,-9.3194,0;-1.7306,0,0;-.8609,-1.5013,0;-.8653,-.5013,0;.0245,-8.7405,0;1.3304,-10.2689,0;-2.6004,-.5039,0;-1.7307,-2.0052,0;-2.6049,-1.509,0;2.6039,-.5053,0;.8761,2.5245,0;2.6262,2.5061,0;;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8707,-.4993,0;3.4805,-.0074,0;1.7576,3.0193,0;-.6251,-7.9802,0;-.2915,-7.0375,0;4.3437,-.5123,0;-.9411,-6.2772,0;3.7238,-4.2313,0;3.0871,-5.0024,0;3.3798,-3.2923,0;2.0963,-4.8328,0;2.3891,-3.1227,0;-3.4642,.9974,0;-2.5901,-3.509,0;.3757,-5.1521,0;1.7687,4.0192,0;4.338,-1.5123,0;-1.9243,-6.4597,0;0,1.0089,0;3.4848,1.0014,0;1.7423,-3.8921,0;1.9801,-11.0292,0;-3.4702,-2.0103,0;5.2125,-.0172,0;5.2358,-3.3502,0;4.6087,-5.8669,0;3.3758,-2.2923,0;-3.4657,-.0026,0;-1.7263,-3.0052,0;.8726,-2.2493,0;-.6075,-5.3345,0;-.8036,-9.7728,0;1.1733,-8.0836,0;.1729,-10.9173,0;2.1515,-9.2267,0;-1.7306,.5,0;-.4272,-1.75,0;2.6011,-1.0053,0;.4453,2.7783,0;3.0621,2.7511,0;-1.1167,-8.0714,0;.2001,-6.9463,0;4.0475,-4.6124,0;2.9189,-5.4733,0;3.872,-3.2039,0;2.0998,-5.3328,0;2.5586,-2.6523,0;-2.9642,.9967,0;-3.9642,.9981,0;-3.4635,1.4974,0;-2.842,-3.0771,0;-2.3382,-3.9409,0;-3.022,-3.7609,0;.4669,-5.6437,0;.2845,-4.6605,0;1.8133,-11.5006,0;-3.9035,-1.7609,0;5.6441,-.2696,0;5.6699,-3.5984,0;4.6122,-6.3669,0;3.8078,-2.0405,0;
Duplicates	ChEBI191560_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191560_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191560_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191560_s0.sdf