CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191830_s0 (105577)

Formula C₂₂H₂₂O₁₁

MW 462.41

InChIKey FISMJUPMCGKNNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 14

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 2

XLogP3 0

XLogP 0.36

logP 0.0244

PSA 183.21

MR 110.793

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -386.36431

PM7_Total_Energy_ev -6245.95546

PM7_Electronic_Energy_ev -54681.31344

PM7_Dipole_Debye 3.49481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 398.21

PM7_COSMO_Volue_cubic_ang 515.47

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 3.199356013416387

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(~{Z})-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2OC(=O)c3cc(c(c(c3)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=Cc1ccccc1

InChI 1/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2

InChI_3D 1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6-/t15-,18-,19+,20+,22+/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,22,8,9,10,11,20,16,12,18,17,19,15,21,31,26,27,24,28,30,29,23,25,33,32/E:(2,3)(4,5)(8,9)(13,14)(24,25)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;w13;s9;s14;;s17;s17;s18;s19;s20;d15;d16;s20s21;s10;s11;s12;s17;s18;s22;s15s21;s16s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;s20;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:7.8254,-.041,0;7.1856,.7275,0;7.4852,-.9814,0;6.1955,.5539,0;6.4951,-1.155,0;.2771,4.9147,0;1.9052,4.3149,0;5.8453,-.3882,0;.9192,4.1479,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;4.8603,-.5609,0;4.2182,.2057,0;.5734,3.2096,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;2.8903,-.9063,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2132,2.441,0;2.5912,.7997,0;8.3179,.0453,0;7.3578,1.1969,0;7.8068,-1.3643,0;5.8756,.9382,0;6.3251,-1.6252,0;-.2155,4.8291,0;2.2245,3.9301,0;4.6888,-1.0306,0;4.3897,.6754,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;3.4129,5.8936,0;1.64,7.357,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;

Duplicates ChEBI191830_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191830_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191830_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191830_s0.sdf

Formula	C₂₂H₂₂O₁₁
MW	462.41
InChIKey	FISMJUPMCGKNNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	14
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	2
XLogP3	0
XLogP	0.36
logP	0.0244
PSA	183.21
MR	110.793
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-386.36431
PM7_Total_Energy_ev	-6245.95546
PM7_Electronic_Energy_ev	-54681.31344
PM7_Dipole_Debye	3.49481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	398.21
PM7_COSMO_Volue_cubic_ang	515.47
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	3.199356013416387
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(~{Z})-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl] 3,4,5-trihydroxybenzoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C(C(OC2OC(=O)c3cc(c(c(c3)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)OC(=O)/C=Cc1ccccc1
InChI	1/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2
InChI_3D	1S/C22H22O11/c23-10-15-18(28)19(29)20(32-16(26)7-6-11-4-2-1-3-5-11)22(31-15)33-21(30)12-8-13(24)17(27)14(25)9-12/h1-9,15,18-20,22-25,27-29H,10H2/b7-6-/t15-,18-,19+,20+,22+/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,22,8,9,10,11,20,16,12,18,17,19,15,21,31,26,27,24,28,30,29,23,25,33,32/E:(2,3)(4,5)(8,9)(13,14)(24,25)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s8;w13;s9;s14;;s17;s17;s18;s19;s20;d15;d16;s20s21;s10;s11;s12;s17;s18;s22;s15s21;s16s19;s1;s2;s3;s4;s5;s6;s7;s13;s14;s17;s18;s19;s20;s21;s22;s22;s26;s27;s28;s29;s30;s31;/rC:7.8254,-.041,0;7.1856,.7275,0;7.4852,-.9814,0;6.1955,.5539,0;6.4951,-1.155,0;.2771,4.9147,0;1.9052,4.3149,0;5.8453,-.3882,0;.9192,4.1479,0;.6247,5.8579,0;2.2527,5.2581,0;1.6142,6.0344,0;4.8603,-.5609,0;4.2182,.2057,0;.5734,3.2096,0;3.2333,.0331,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5903,1.1954,0;-.412,3.0398,0;2.8903,-.9063,0;0,2.0104,0;-.0174,6.6246,0;3.2387,5.4249,0;1.9599,6.9727,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-3.5748,1.0198,0;1.2132,2.441,0;2.5912,.7997,0;8.3179,.0453,0;7.3578,1.1969,0;7.8068,-1.3643,0;5.8756,.9382,0;6.3251,-1.6252,0;-.2155,4.8291,0;2.2245,3.9301,0;4.6888,-1.0306,0;4.3897,.6754,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-2.5025,.7032,0;-2.6781,1.6877,0;-.5099,6.5382,0;3.4129,5.8936,0;1.64,7.357,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-3.7449,.5497,0;
Duplicates	ChEBI191830_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191830_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191830_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191830_s0.sdf