CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181799 (97209)

Formula C₃₀H₂₈O₁₁

MW 564.54

InChIKey FCYCVETXTGWXBR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.19

logP 2.1425

PSA 183.21

MR 145.812

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.70558

PM7_Total_Energy_ev -7309.57302

PM7_Electronic_Energy_ev -69974.48165

PM7_Dipole_Debye 2.84263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.169

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 487.4

PM7_COSMO_Volue_cubic_ang 653.64

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 9.169

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.286000776301081

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[4-[(~{E})-3-(2,4-dihydroxyphenyl)-3-oxo-prop-1-enyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)Oc3ccc(cc3)C=CC(=O)c4ccc(cc4O)O)O)O)O)O

Canonical_SMILES O=C(OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O

InChI 1/C30H28O11/c31-19-7-1-17(2-8-19)6-14-26(35)39-16-25-27(36)28(37)29(38)30(41-25)40-21-10-3-18(4-11-21)5-13-23(33)22-12-9-20(32)15-24(22)34/h1-15,25,27-32,34,36-38H,16H2

InChI_3D 1S/C30H28O11/c31-19-7-1-17(2-8-19)6-14-26(35)39-16-25-27(36)28(37)29(38)30(41-25)40-21-10-3-18(4-11-21)5-13-23(33)22-12-9-20(32)15-24(22)34/h1-15,25,27-32,34,36-38H,16H2/b13-5+,14-6+/t25-,27-,28+,29-,30-/m1/s1

AuxInfo 1/0/N:1,2,3,4,19,20,6,7,10,8,9,5,21,22,11,30,12,13,15,17,16,14,23,18,28,24,26,25,27,29,34,35,31,36,32,38,37,39,41,40,33/E:(1,2)(3,4)(7,8)(10,11)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s6d7;s8d9;s10d11;s11d14;s13;s12;w19;w20;s14s21;s22;;s25;s25;s26;s27;s28;d23;d24;s28s29;s15;s17;s18;s25;s26;s27;s16s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s30;s34;s35;s36;s37;s38;s39;/rC:-5.4666,6.4663,0;-3.8386,7.0661,0;3.8369,2.0128,0;3.5424,3.7226,0;6.1969,5.939,0;-5.8141,7.4095,0;-4.1861,8.0093,0;2.8463,1.8421,0;2.5517,3.5519,0;6.5426,6.8774,0;8.1725,6.2823,0;-4.4806,6.2994,0;4.1799,2.9521,0;6.8423,5.1684,0;-5.1756,8.1858,0;2.1987,2.6108,0;7.5271,7.0529,0;7.8334,5.3361,0;5.1654,3.1219,0;-4.1349,5.361,0;5.5111,4.0602,0;-3.1494,5.1912,0;6.4966,4.23,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;7.1364,3.4614,0;-3.4435,3.4843,0;0,2.0104,0;-5.5213,9.1241,0;7.8687,7.9928,0;8.4754,4.5694,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;-1.8182,4.0831,0;-5.7859,6.0815,0;-3.346,6.9805,0;4.1574,1.6289,0;3.7159,4.1915,0;5.7043,5.8534,0;-6.3071,7.4929,0;-3.8651,8.3926,0;2.6748,1.3724,0;2.233,3.9371,0;6.2216,7.2607,0;8.6647,6.3701,0;5.4853,2.7376,0;-4.4548,4.9767,0;5.1912,4.4445,0;-2.8295,5.5755,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-6.0141,9.209,0;8.3611,8.0798,0;8.3039,4.0997,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;

Duplicates ChEBI181799

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181799.sdf

Formula	C₃₀H₂₈O₁₁
MW	564.54
InChIKey	FCYCVETXTGWXBR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.19
logP	2.1425
PSA	183.21
MR	145.812
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.70558
PM7_Total_Energy_ev	-7309.57302
PM7_Electronic_Energy_ev	-69974.48165
PM7_Dipole_Debye	2.84263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.169
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	487.4
PM7_COSMO_Volue_cubic_ang	653.64
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	9.169
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.286000776301081
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-6-[4-[(~{E})-3-(2,4-dihydroxyphenyl)-3-oxo-prop-1-enyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OCC2C(C(C(C(O2)Oc3ccc(cc3)C=CC(=O)c4ccc(cc4O)O)O)O)O)O
Canonical_SMILES	O=C(OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=C/C(=O)c2ccc(cc2O)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O
InChI	1/C30H28O11/c31-19-7-1-17(2-8-19)6-14-26(35)39-16-25-27(36)28(37)29(38)30(41-25)40-21-10-3-18(4-11-21)5-13-23(33)22-12-9-20(32)15-24(22)34/h1-15,25,27-32,34,36-38H,16H2
InChI_3D	1S/C30H28O11/c31-19-7-1-17(2-8-19)6-14-26(35)39-16-25-27(36)28(37)29(38)30(41-25)40-21-10-3-18(4-11-21)5-13-23(33)22-12-9-20(32)15-24(22)34/h1-15,25,27-32,34,36-38H,16H2/b13-5+,14-6+/t25-,27-,28+,29-,30-/m1/s1
AuxInfo	1/0/N:1,2,3,4,19,20,6,7,10,8,9,5,21,22,11,30,12,13,15,17,16,14,23,18,28,24,26,25,27,29,34,35,31,36,32,38,37,39,41,40,33/E:(1,2)(3,4)(7,8)(10,11)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5;s6d7;s8d9;s10d11;s11d14;s13;s12;w19;w20;s14s21;s22;;s25;s25;s26;s27;s28;d23;d24;s28s29;s15;s17;s18;s25;s26;s27;s16s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s25;s26;s27;s28;s29;s30;s30;s34;s35;s36;s37;s38;s39;/rC:-5.4666,6.4663,0;-3.8386,7.0661,0;3.8369,2.0128,0;3.5424,3.7226,0;6.1969,5.939,0;-5.8141,7.4095,0;-4.1861,8.0093,0;2.8463,1.8421,0;2.5517,3.5519,0;6.5426,6.8774,0;8.1725,6.2823,0;-4.4806,6.2994,0;4.1799,2.9521,0;6.8423,5.1684,0;-5.1756,8.1858,0;2.1987,2.6108,0;7.5271,7.0529,0;7.8334,5.3361,0;5.1654,3.1219,0;-4.1349,5.361,0;5.5111,4.0602,0;-3.1494,5.1912,0;6.4966,4.23,0;-2.8037,4.2529,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;7.1364,3.4614,0;-3.4435,3.4843,0;0,2.0104,0;-5.5213,9.1241,0;7.8687,7.9928,0;8.4754,4.5694,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;1.2132,2.441,0;-1.8182,4.0831,0;-5.7859,6.0815,0;-3.346,6.9805,0;4.1574,1.6289,0;3.7159,4.1915,0;5.7043,5.8534,0;-6.3071,7.4929,0;-3.8651,8.3926,0;2.6748,1.3724,0;2.233,3.9371,0;6.2216,7.2607,0;8.6647,6.3701,0;5.4853,2.7376,0;-4.4548,4.9767,0;5.1912,4.4445,0;-2.8295,5.5755,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-6.0141,9.209,0;8.3611,8.0798,0;8.3039,4.0997,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;
Duplicates	ChEBI181799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181799.sdf