CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188377_s0 (102704)

Formula C₂₁H₂₄O₁₁

MW 452.41

InChIKey IMCNWTRNSWRRIH-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.64

logP -0.7795

PSA 197.37

MR 107.495

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.49572

PM7_Total_Energy_ev -6151.42555

PM7_Electronic_Energy_ev -50227.77481

PM7_Dipole_Debye 5.66336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -0.238

PM7_COSMO_Area_square_ang 427.56

PM7_COSMO_Volue_cubic_ang 500.58

PM7_Electron_Affinity_ev 0.238

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 8.718

PM7_Global_Hardness_ev 4.359

PM7_Global_Softness_ev 0.22941041523285158

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.08975

PM7_Electrophilicity_ev 2.423997361780225

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[3-[(2~{R})-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC(Cc3c(cc(cc3O)O)O)O

Canonical_SMILES O[C@@H](Cc1c(O)cc(cc1O)O)Cc1cccc(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O11/c22-10(6-13-14(24)7-11(23)8-15(13)25)4-9-2-1-3-12(5-9)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-3,5,7-8,10,16-19,21-28H,4,6H2,(H,29,30)/f/h29H

InChI_3D 1S/C21H24O11/c22-10(6-13-14(24)7-11(23)8-15(13)25)4-9-2-1-3-12(5-9)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-3,5,7-8,10,16-19,21-28H,4,6H2,(H,29,30)/t10-,16-,17+,18+,19+,21+/m1/s1

AuxInfo 1/1/N:1,2,3,19,4,20,5,6,7,21,10,9,8,11,12,16,15,17,14,13,18,31,24,25,26,29,28,30,22,27,32,23/E:(7,8)(14,15)(24,25)(29,30)/F:1,2,3,19,4,20,5,6,7,21,10,9,8,11,12,16,15,17,14,13,18,31,24,25,26,29,28,30,27,22,32,23/E:(7,8)(14,15)(24,25)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d5s6;s5d8;d6s8;;s13;s14;s15;s16;s17;s7;s8;s19s20;d13;s14s18;s10;s11;s12;s13;s15;s16;s17;s21;s9s18;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;4.6334,9.1834,0;6.2625,8.5859,0;3.5424,3.7226,0;4.9307,7.4739,0;2.1987,2.6108,0;5.6182,9.3575,0;4.2864,8.2455,0;5.922,7.6402,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8894,4.6604,0;4.5836,6.5361,0;4.2365,5.5982,0;-.5734,3.2096,0;0,2.0104,0;5.9611,10.2969,0;3.3009,8.0757,0;6.5629,6.8726,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;3.2987,5.9453,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;4.313,9.5672,0;6.7548,8.673,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4205,4.8339,0;4.3584,4.4869,0;5.0525,6.3625,0;4.1147,6.7096,0;4.7054,5.4247,0;5.6401,10.6802,0;3.1281,7.6065,0;7.0555,6.9582,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9139,5.626,0;

Duplicates ChEBI188377_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188377_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188377_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188377_s0.sdf

Formula	C₂₁H₂₄O₁₁
MW	452.41
InChIKey	IMCNWTRNSWRRIH-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.64
logP	-0.7795
PSA	197.37
MR	107.495
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.49572
PM7_Total_Energy_ev	-6151.42555
PM7_Electronic_Energy_ev	-50227.77481
PM7_Dipole_Debye	5.66336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-0.238
PM7_COSMO_Area_square_ang	427.56
PM7_COSMO_Volue_cubic_ang	500.58
PM7_Electron_Affinity_ev	0.238
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	8.718
PM7_Global_Hardness_ev	4.359
PM7_Global_Softness_ev	0.22941041523285158
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.08975
PM7_Electrophilicity_ev	2.423997361780225
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[3-[(2~{R})-2-hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(cc(c1)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC(Cc3c(cc(cc3O)O)O)O
Canonical_SMILES	O[C@@H](Cc1c(O)cc(cc1O)O)Cc1cccc(c1)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O11/c22-10(6-13-14(24)7-11(23)8-15(13)25)4-9-2-1-3-12(5-9)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-3,5,7-8,10,16-19,21-28H,4,6H2,(H,29,30)/f/h29H
InChI_3D	1S/C21H24O11/c22-10(6-13-14(24)7-11(23)8-15(13)25)4-9-2-1-3-12(5-9)31-21-18(28)16(26)17(27)19(32-21)20(29)30/h1-3,5,7-8,10,16-19,21-28H,4,6H2,(H,29,30)/t10-,16-,17+,18+,19+,21+/m1/s1
AuxInfo	1/1/N:1,2,3,19,4,20,5,6,7,21,10,9,8,11,12,16,15,17,14,13,18,31,24,25,26,29,28,30,22,27,32,23/E:(7,8)(14,15)(24,25)(29,30)/F:1,2,3,19,4,20,5,6,7,21,10,9,8,11,12,16,15,17,14,13,18,31,24,25,26,29,28,30,27,22,32,23/E:(7,8)(14,15)(24,25)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;;d3s4;d5s6;s5d8;d6s8;;s13;s14;s15;s16;s17;s7;s8;s19s20;d13;s14s18;s10;s11;s12;s13;s15;s16;s17;s21;s9s18;s1;s2;s3;s4;s5;s6;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s24;s25;s26;s27;s28;s29;s30;s31;/rC:3.8369,2.0128,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;4.6334,9.1834,0;6.2625,8.5859,0;3.5424,3.7226,0;4.9307,7.4739,0;2.1987,2.6108,0;5.6182,9.3575,0;4.2864,8.2455,0;5.922,7.6402,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;3.8894,4.6604,0;4.5836,6.5361,0;4.2365,5.5982,0;-.5734,3.2096,0;0,2.0104,0;5.9611,10.2969,0;3.3009,8.0757,0;6.5629,6.8726,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;3.2987,5.9453,0;1.2132,2.441,0;4.1574,1.6289,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;4.313,9.5672,0;6.7548,8.673,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;3.4205,4.8339,0;4.3584,4.4869,0;5.0525,6.3625,0;4.1147,6.7096,0;4.7054,5.4247,0;5.6401,10.6802,0;3.1281,7.6065,0;7.0555,6.9582,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9139,5.626,0;
Duplicates	ChEBI188377_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188377_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188377_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188377_s0.sdf