CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190724_s0 (104628)

Formula C₂₁H₂₄O₁₀

MW 436.41

InChIKey URVHSBFCONOBBX-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.03

logP 0.1626

PSA 166.14

MR 105.995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -382.94512

PM7_Total_Energy_ev -5855.75403

PM7_Electronic_Energy_ev -51598.10503

PM7_Dipole_Debye 2.95711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 380.43

PM7_COSMO_Volue_cubic_ang 491.65

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.1156737665463297

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3-[2-(2,5-dihydroxyphenyl)ethyl]-5-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1O)CCc2cc(cc(c2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

Canonical_SMILES COc1cc(CCc2cc(O)ccc2O)cc(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O10/c1-29-13-6-10(2-3-11-8-12(22)4-5-15(11)23)7-14(9-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h4-9,16-19,21-26H,2-3H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H24O10/c1-29-13-6-10(2-3-11-8-12(22)4-5-15(11)23)7-14(9-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h4-9,16-19,21-26H,2-3H2,1H3,(H,27,28)/t16-,17+,18+,19+,21+/m1/s1

AuxInfo 1/1/N:19,20,21,1,2,4,3,5,6,7,8,9,12,11,10,16,15,17,14,13,18,24,25,28,27,29,22,26,31,30,23/E:(27,28)/F:19,20,21,1,2,4,3,5,6,7,8,9,12,11,10,16,15,17,14,13,18,24,25,28,27,29,26,22,31,30,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s1d5;s2d8;s3d6;d4s6;;s13;s14;s15;s16;s17;;s7;s8s20;d13;s14s18;s9;s10;s13;s15;s16;s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:5.2389,8.4273,0;5.8865,7.6585,0;2.5458,3.5487,0;4.1748,2.9511,0;3.9119,7.3096,0;2.8429,1.8392,0;3.5305,3.7227,0;4.5595,6.5408,0;4.2549,8.2489,0;5.5501,6.7114,0;2.1987,2.6108,0;3.8342,2.0054,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.4603,1.409,0;3.8735,4.6621,0;4.2165,5.6014,0;-.5734,3.2096,0;0,2.0104,0;3.6106,9.0137,0;6.1943,5.9466,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.4751,1.2378,0;5.4083,8.8978,0;6.3784,7.7478,0;2.2253,3.9325,0;4.6671,3.0382,0;3.4195,7.2225,0;2.6694,1.3703,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.3747,1.9016,0;5.5459,.9164,0;5.953,1.4946,0;3.4039,4.8336,0;4.3432,4.4906,0;4.6862,5.4299,0;3.7469,5.7729,0;3.1184,8.926,0;6.6866,6.0343,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI190724_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190724_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190724_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190724_s0.sdf

Formula	C₂₁H₂₄O₁₀
MW	436.41
InChIKey	URVHSBFCONOBBX-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.03
logP	0.1626
PSA	166.14
MR	105.995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-382.94512
PM7_Total_Energy_ev	-5855.75403
PM7_Electronic_Energy_ev	-51598.10503
PM7_Dipole_Debye	2.95711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	380.43
PM7_COSMO_Volue_cubic_ang	491.65
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.1156737665463297
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-6-[3-[2-(2,5-dihydroxyphenyl)ethyl]-5-methoxy-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1O)CCc2cc(cc(c2)OC)OC3C(C(C(C(O3)C(=O)O)O)O)O)O
Canonical_SMILES	COc1cc(CCc2cc(O)ccc2O)cc(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O10/c1-29-13-6-10(2-3-11-8-12(22)4-5-15(11)23)7-14(9-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h4-9,16-19,21-26H,2-3H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H24O10/c1-29-13-6-10(2-3-11-8-12(22)4-5-15(11)23)7-14(9-13)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h4-9,16-19,21-26H,2-3H2,1H3,(H,27,28)/t16-,17+,18+,19+,21+/m1/s1
AuxInfo	1/1/N:19,20,21,1,2,4,3,5,6,7,8,9,12,11,10,16,15,17,14,13,18,24,25,28,27,29,22,26,31,30,23/E:(27,28)/F:19,20,21,1,2,4,3,5,6,7,8,9,12,11,10,16,15,17,14,13,18,24,25,28,27,29,26,22,31,30,23/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5;s1d5;s2d8;s3d6;d4s6;;s13;s14;s15;s16;s17;;s7;s8s20;d13;s14s18;s9;s10;s13;s15;s16;s17;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:5.2389,8.4273,0;5.8865,7.6585,0;2.5458,3.5487,0;4.1748,2.9511,0;3.9119,7.3096,0;2.8429,1.8392,0;3.5305,3.7227,0;4.5595,6.5408,0;4.2549,8.2489,0;5.5501,6.7114,0;2.1987,2.6108,0;3.8342,2.0054,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;5.4603,1.409,0;3.8735,4.6621,0;4.2165,5.6014,0;-.5734,3.2096,0;0,2.0104,0;3.6106,9.0137,0;6.1943,5.9466,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.4751,1.2378,0;5.4083,8.8978,0;6.3784,7.7478,0;2.2253,3.9325,0;4.6671,3.0382,0;3.4195,7.2225,0;2.6694,1.3703,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.3747,1.9016,0;5.5459,.9164,0;5.953,1.4946,0;3.4039,4.8336,0;4.3432,4.4906,0;4.6862,5.4299,0;3.7469,5.7729,0;3.1184,8.926,0;6.6866,6.0343,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI190724_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190724_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190724_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190724_s0.sdf