CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6053 (2651)

Formula C₂₁H₂₄O₉

MW 420.42

InChIKey KLPUXMNQDCUPNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.58

logP 0.4555

PSA 149.07

MR 106.495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.45298

PM7_Total_Energy_ev -5559.56466

PM7_Electronic_Energy_ev -44762.6678

PM7_Dipole_Debye 0.50275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.579

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 410.23

PM7_COSMO_Volue_cubic_ang 487.15

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.579

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.5945

PM7_Electronigativity_ev 4.5945

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.648943437068641

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-5-[(~{E})-2-(4-hydroxy-3-methoxy-phenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES c1cc(c(cc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(/C=Cc3ccc(c(c3)OC)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3

InChI_3D 1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1

AuxInfo 1/0/N:20,13,14,1,2,4,5,3,6,21,7,8,10,11,9,12,18,16,15,17,19,28,24,23,26,25,27,30,29,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;s15;s15;s16;s17;;s18;s18s19;s9;s10;s15;s16;s17;s21;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;/rC:7.0894,.8185,0;7.7337,.0536,0;5.7591,-.2955,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;6.1039,.6487,0;3.8369,2.0128,0;7.3889,-.8906,0;3.5424,3.7226,0;2.1987,2.6108,0;6.3999,-1.07,0;5.463,1.4163,0;4.4778,1.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.6989,-2.776,0;-1.4725,3.1448,0;0,2.0104,0;8.0332,-1.6554,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;6.0569,-2.0093,0;7.2609,1.2881,0;8.226,.1406,0;5.2664,-.3804,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;5.6352,1.8857,0;4.3056,.7757,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.0822,-2.455,0;6.3155,-3.097,0;7.0199,-3.1594,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.5254,-1.5677,0;3.5701,5.0452,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI6053

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6053.sdf

Formula	C₂₁H₂₄O₉
MW	420.42
InChIKey	KLPUXMNQDCUPNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.58
logP	0.4555
PSA	149.07
MR	106.495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.45298
PM7_Total_Energy_ev	-5559.56466
PM7_Electronic_Energy_ev	-44762.6678
PM7_Dipole_Debye	0.50275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.579
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	410.23
PM7_COSMO_Volue_cubic_ang	487.15
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.579
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.5945
PM7_Electronigativity_ev	4.5945
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.648943437068641
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-5-[(~{E})-2-(4-hydroxy-3-methoxy-phenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(c(cc1C=Cc2cc(cc(c2)OC3C(C(C(C(O3)CO)O)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(/C=Cc3ccc(c(c3)OC)O)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3
InChI_3D	1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
AuxInfo	1/0/N:20,13,14,1,2,4,5,3,6,21,7,8,10,11,9,12,18,16,15,17,19,28,24,23,26,25,27,30,29,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;s15;s15;s16;s17;;s18;s18s19;s9;s10;s15;s16;s17;s21;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s23;s24;s25;s26;s27;s28;/rC:7.0894,.8185,0;7.7337,.0536,0;5.7591,-.2955,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;6.1039,.6487,0;3.8369,2.0128,0;7.3889,-.8906,0;3.5424,3.7226,0;2.1987,2.6108,0;6.3999,-1.07,0;5.463,1.4163,0;4.4778,1.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.6989,-2.776,0;-1.4725,3.1448,0;0,2.0104,0;8.0332,-1.6554,0;3.8894,4.6604,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;6.0569,-2.0093,0;7.2609,1.2881,0;8.226,.1406,0;5.2664,-.3804,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;5.6352,1.8857,0;4.3056,.7757,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;7.0822,-2.455,0;6.3155,-3.097,0;7.0199,-3.1594,0;-1.9417,2.9719,0;-1.0033,3.3177,0;8.5254,-1.5677,0;3.5701,5.0452,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI6053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6053.sdf