CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191995 (105695)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey UPCRMPLOWXXPFK-LELJVTLKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.74

logP 0.4395

PSA 156.91

MR 104.94

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.3842

PM7_Total_Energy_ev -5533.1826

PM7_Electronic_Energy_ev -44638.40049

PM7_Dipole_Debye 0.95889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.903

PM7_COSMO_Area_square_ang 395.54

PM7_COSMO_Volue_cubic_ang 474.44

PM7_Electron_Affinity_ev 0.903

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 3.0774329018663455

OPENEYE_Name 2-hydroxy-6-[(~{E})-styryl]-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid

SMILES c1ccc(cc1)C=Cc2cc(cc(c2C(=O)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccccc3)c(c(c2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-12(16(20(27)28)14(23)9-13)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/f/h27H

InChI_3D 1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-12(16(20(27)28)14(23)9-13)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,14,6,7,21,8,9,11,12,19,10,17,16,18,15,20,29,24,27,26,28,22,25,30,23/E:(2,3)(4,5)(27,28)/F:1,2,3,4,5,13,14,6,7,21,8,9,11,12,19,10,17,16,18,15,20,29,24,27,26,28,25,22,30,23/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;s8;s9w13;s10;;s16;s16;s17;s18;s19;d15;s19s20;s12;s15;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:4.2641,8.2566,0;4.9083,7.4917,0;3.2786,8.0868,0;4.5635,6.5475,0;2.9338,7.1426,0;2.5458,3.5487,0;2.8429,1.8392,0;3.5745,6.3681,0;3.5305,3.7227,0;4.1748,2.9511,0;2.1987,2.6108,0;3.8342,2.0054,0;3.2315,5.4288,0;3.8735,4.6621,0;5.1595,3.1252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.8026,2.3595,0;0,2.0104,0;4.4751,1.2378,0;5.5011,4.0651,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4356,8.7262,0;5.4007,7.5787,0;2.9581,8.4706,0;4.8857,6.1651,0;2.441,7.0577,0;2.2253,3.9325,0;2.6694,1.3703,0;2.739,5.3425,0;4.366,4.7484,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9677,1.3234,0;5.9934,4.1521,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI191995

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191995.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191995.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191995.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	UPCRMPLOWXXPFK-LELJVTLKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.74
logP	0.4395
PSA	156.91
MR	104.94
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.3842
PM7_Total_Energy_ev	-5533.1826
PM7_Electronic_Energy_ev	-44638.40049
PM7_Dipole_Debye	0.95889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.903
PM7_COSMO_Area_square_ang	395.54
PM7_COSMO_Volue_cubic_ang	474.44
PM7_Electron_Affinity_ev	0.903
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	3.0774329018663455
OPENEYE_Name	2-hydroxy-6-[(~{E})-styryl]-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid
SMILES	c1ccc(cc1)C=Cc2cc(cc(c2C(=O)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccccc3)c(c(c2)O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-12(16(20(27)28)14(23)9-13)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/f/h27H
InChI_3D	1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-12(16(20(27)28)14(23)9-13)7-6-11-4-2-1-3-5-11/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-6+/t15-,17-,18+,19-,21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,14,6,7,21,8,9,11,12,19,10,17,16,18,15,20,29,24,27,26,28,22,25,30,23/E:(2,3)(4,5)(27,28)/F:1,2,3,4,5,13,14,6,7,21,8,9,11,12,19,10,17,16,18,15,20,29,24,27,26,28,25,22,30,23/E:(2,3)(4,5)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s9;s6d7;s7d10;s8;s9w13;s10;;s16;s16;s17;s18;s19;d15;s19s20;s12;s15;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:4.2641,8.2566,0;4.9083,7.4917,0;3.2786,8.0868,0;4.5635,6.5475,0;2.9338,7.1426,0;2.5458,3.5487,0;2.8429,1.8392,0;3.5745,6.3681,0;3.5305,3.7227,0;4.1748,2.9511,0;2.1987,2.6108,0;3.8342,2.0054,0;3.2315,5.4288,0;3.8735,4.6621,0;5.1595,3.1252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.8026,2.3595,0;0,2.0104,0;4.4751,1.2378,0;5.5011,4.0651,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.4356,8.7262,0;5.4007,7.5787,0;2.9581,8.4706,0;4.8857,6.1651,0;2.441,7.0577,0;2.2253,3.9325,0;2.6694,1.3703,0;2.739,5.3425,0;4.366,4.7484,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9677,1.3234,0;5.9934,4.1521,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI191995
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191995.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191995.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191995.sdf