CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185888_s0 (100473)

Formula C₂₄H₂₈O₁₁

MW 492.48

InChIKey AMJJFXGJSSDKHJ-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 1.53

logP 0.4928

PSA 164.37

MR 121.893

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.56262

PM7_Total_Energy_ev -6571.74535

PM7_Electronic_Energy_ev -55685.56782

PM7_Dipole_Debye 2.75629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev -1.084

PM7_COSMO_Area_square_ang 486.76

PM7_COSMO_Volue_cubic_ang 554.55

PM7_Electron_Affinity_ev 1.084

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 3.1413688912243827

OPENEYE_Name (~{E})-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-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)c2ccc(c(c2O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c(c2OC)O)C(=O)/C=C/c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C24H28O11/c1-31-15-8-5-12(10-17(15)32-2)4-7-14(26)13-6-9-16(23(33-3)19(13)27)34-24-22(30)21(29)20(28)18(11-25)35-24/h4-10,18,20-22,24-25,27-30H,11H2,1-3H3/b7-4+/t18-,20-,21+,22+,24-/m1/s1

AuxInfo 1/0/N:21,22,23,13,1,2,14,3,4,5,24,6,7,15,9,8,10,19,11,17,16,18,12,20,31,25,27,29,28,30,33,34,35,32,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s4;s3;s5d9;d7;d8s11;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:7.073,.7932,0;3.825,2.0061,0;7.706,.019,0;2.8395,1.8364,0;8.413,1.8954,0;7.4214,1.7305,0;4.1762,2.9424,0;2.1987,2.6108,0;8.6976,.1839,0;9.0561,1.1229,0;3.5354,3.7169,0;2.5434,3.555,0;6.7851,2.5019,0;5.7988,2.3365,0;5.1625,3.1078,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.9766,-1.5256,0;10.6779,.5146,0;.9199,4.1586,0;-1.4725,3.1448,0;5.5123,4.0447,0;0,2.0104,0;3.8867,4.6532,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;9.3306,-.5903,0;10.0426,1.2869,0;1.9059,4.3255,0;6.5797,.7112,0;4.1438,1.6209,0;7.5297,-.4489,0;2.666,1.3674,0;8.5873,2.3641,0;6.96,2.9703,0;5.6239,1.8681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.509,-1.3486,0;9.4442,-1.7025,0;8.7996,-1.9932,0;10.2917,.197,0;11.064,.8322,0;10.9955,.1285,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5691,5.0393,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI185888_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185888_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185888_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185888_s0.sdf

Formula	C₂₄H₂₈O₁₁
MW	492.48
InChIKey	AMJJFXGJSSDKHJ-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	1.53
logP	0.4928
PSA	164.37
MR	121.893
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.56262
PM7_Total_Energy_ev	-6571.74535
PM7_Electronic_Energy_ev	-55685.56782
PM7_Dipole_Debye	2.75629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	-1.084
PM7_COSMO_Area_square_ang	486.76
PM7_COSMO_Volue_cubic_ang	554.55
PM7_Electron_Affinity_ev	1.084
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	3.1413688912243827
OPENEYE_Name	(~{E})-3-(3,4-dimethoxyphenyl)-1-[2-hydroxy-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)c2ccc(c(c2O)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2OC)O)C(=O)/C=C/c2ccc(c(c2)OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H28O11/c1-31-15-8-5-12(10-17(15)32-2)4-7-14(26)13-6-9-16(23(33-3)19(13)27)34-24-22(30)21(29)20(28)18(11-25)35-24/h4-10,18,20-22,24-25,27-30H,11H2,1-3H3
InChI_3D	1S/C24H28O11/c1-31-15-8-5-12(10-17(15)32-2)4-7-14(26)13-6-9-16(23(33-3)19(13)27)34-24-22(30)21(29)20(28)18(11-25)35-24/h4-10,18,20-22,24-25,27-30H,11H2,1-3H3/b7-4+/t18-,20-,21+,22+,24-/m1/s1
AuxInfo	1/0/N:21,22,23,13,1,2,14,3,4,5,24,6,7,15,9,8,10,19,11,17,16,18,12,20,31,25,27,29,28,30,33,34,35,32,26/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;s4;s3;s5d9;d7;d8s11;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:7.073,.7932,0;3.825,2.0061,0;7.706,.019,0;2.8395,1.8364,0;8.413,1.8954,0;7.4214,1.7305,0;4.1762,2.9424,0;2.1987,2.6108,0;8.6976,.1839,0;9.0561,1.1229,0;3.5354,3.7169,0;2.5434,3.555,0;6.7851,2.5019,0;5.7988,2.3365,0;5.1625,3.1078,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.9766,-1.5256,0;10.6779,.5146,0;.9199,4.1586,0;-1.4725,3.1448,0;5.5123,4.0447,0;0,2.0104,0;3.8867,4.6532,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;9.3306,-.5903,0;10.0426,1.2869,0;1.9059,4.3255,0;6.5797,.7112,0;4.1438,1.6209,0;7.5297,-.4489,0;2.666,1.3674,0;8.5873,2.3641,0;6.96,2.9703,0;5.6239,1.8681,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;8.509,-1.3486,0;9.4442,-1.7025,0;8.7996,-1.9932,0;10.2917,.197,0;11.064,.8322,0;10.9955,.1285,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5691,5.0393,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI185888_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185888_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185888_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185888_s0.sdf