CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186121_s0 (100679)

Formula C₂₄H₂₈O₁₁

MW 492.48

InChIKey SKEDPSLKNJWMAC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.08

logP 0.4928

PSA 164.37

MR 121.893

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.64553

PM7_Total_Energy_ev -6571.81182

PM7_Electronic_Energy_ev -55404.1711

PM7_Dipole_Debye 6.2496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.743

PM7_COSMO_Area_square_ang 489.52

PM7_COSMO_Volue_cubic_ang 560.95

PM7_Electron_Affinity_ev 0.743

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.936

PM7_Electronigativity_ev 4.936

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.905329835440019

OPENEYE_Name (~{E})-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one

SMILES c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC)OC)O)OC)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)c2c(O)cc(cc2OC)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H28O11/c1-31-13-9-15(27)20(18(10-13)33-3)14(26)6-4-12-5-7-16(17(8-12)32-2)34-24-23(30)22(29)21(28)19(11-25)35-24/h4-10,19,21-25,27-30H,11H2,1-3H3

InChI_3D 1S/C24H28O11/c1-31-13-9-15(27)20(18(10-13)33-3)14(26)6-4-12-5-7-16(17(8-12)32-2)34-24-23(30)22(29)21(28)19(11-25)35-24/h4-10,19,21-25,27-30H,11H2,1-3H3/b6-4+/t19-,21-,22+,23+,24-/m1/s1

AuxInfo 1/0/N:22,21,23,13,1,14,2,3,4,5,24,6,10,15,11,8,9,12,19,7,17,16,18,20,31,25,27,29,28,30,34,33,35,32,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;s16;s16;s17;s18;;;;s19;d15;s19s20;s11;s16;s17;s18;s24;s8s20;s9s21;s10s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;s28;s29;s30;s31;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;8.1901,6.2471,0;6.5664,6.8588,0;4.1762,2.9424,0;6.8484,5.1469,0;2.1987,2.6108,0;2.5434,3.555,0;7.5582,7.0222,0;7.8402,5.3103,0;6.2064,5.9204,0;5.1625,3.1078,0;5.5123,4.0447,0;6.4985,4.2101,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9199,4.1586,0;8.8991,8.1186,0;4.5856,6.5311,0;-1.4725,3.1448,0;7.1349,3.4387,0;0,2.0104,0;8.4754,4.5379,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;1.9059,4.3255,0;7.9122,7.9575,0;5.2197,5.7578,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;8.6835,6.3284,0;6.2505,7.2464,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;8.9797,7.6251,0;8.8186,8.612,0;9.3926,8.1991,0;4.199,6.214,0;4.9722,6.8481,0;4.2686,6.9177,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.2998,4.0698,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI186121_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186121_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186121_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186121_s0.sdf

Formula	C₂₄H₂₈O₁₁
MW	492.48
InChIKey	SKEDPSLKNJWMAC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.08
logP	0.4928
PSA	164.37
MR	121.893
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.64553
PM7_Total_Energy_ev	-6571.81182
PM7_Electronic_Energy_ev	-55404.1711
PM7_Dipole_Debye	6.2496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.743
PM7_COSMO_Area_square_ang	489.52
PM7_COSMO_Volue_cubic_ang	560.95
PM7_Electron_Affinity_ev	0.743
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.936
PM7_Electronigativity_ev	4.936
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.905329835440019
OPENEYE_Name	(~{E})-1-(2-hydroxy-4,6-dimethoxy-phenyl)-3-[3-methoxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-one
SMILES	c1cc(c(cc1C=CC(=O)c2c(cc(cc2OC)OC)O)OC)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)c2c(O)cc(cc2OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H28O11/c1-31-13-9-15(27)20(18(10-13)33-3)14(26)6-4-12-5-7-16(17(8-12)32-2)34-24-23(30)22(29)21(28)19(11-25)35-24/h4-10,19,21-25,27-30H,11H2,1-3H3
InChI_3D	1S/C24H28O11/c1-31-13-9-15(27)20(18(10-13)33-3)14(26)6-4-12-5-7-16(17(8-12)32-2)34-24-23(30)22(29)21(28)19(11-25)35-24/h4-10,19,21-25,27-30H,11H2,1-3H3/b6-4+/t19-,21-,22+,23+,24-/m1/s1
AuxInfo	1/0/N:22,21,23,13,1,14,2,3,4,5,24,6,10,15,11,8,9,12,19,7,17,16,18,20,31,25,27,29,28,30,34,33,35,32,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;s2;s3d8;d4s5;s4d7;d5s7;s6;w13;s7s14;;s16;s16;s17;s18;;;;s19;d15;s19s20;s11;s16;s17;s18;s24;s8s20;s9s21;s10s22;s12s23;s1;s2;s3;s4;s5;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;s28;s29;s30;s31;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;8.1901,6.2471,0;6.5664,6.8588,0;4.1762,2.9424,0;6.8484,5.1469,0;2.1987,2.6108,0;2.5434,3.555,0;7.5582,7.0222,0;7.8402,5.3103,0;6.2064,5.9204,0;5.1625,3.1078,0;5.5123,4.0447,0;6.4985,4.2101,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.9199,4.1586,0;8.8991,8.1186,0;4.5856,6.5311,0;-1.4725,3.1448,0;7.1349,3.4387,0;0,2.0104,0;8.4754,4.5379,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;1.9059,4.3255,0;7.9122,7.9575,0;5.2197,5.7578,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;8.6835,6.3284,0;6.2505,7.2464,0;5.4807,2.7222,0;5.1941,4.4303,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;8.9797,7.6251,0;8.8186,8.612,0;9.3926,8.1991,0;4.199,6.214,0;4.9722,6.8481,0;4.2686,6.9177,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.2998,4.0698,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI186121_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186121_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186121_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186121_s0.sdf