CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8824 (3947)

Formula C₂₁H₂₄O₉

MW 420.42

InChIKey GKAJCVFOJGXVIA-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 -311.45959

PM7_Total_Energy_ev -5559.56975

PM7_Electronic_Energy_ev -44332.16938

PM7_Dipole_Debye 1.74196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 413.78

PM7_COSMO_Volue_cubic_ang 483

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 2.6385408805031445

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-5-[(~{E})-2-(3-hydroxy-4-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)O)OC

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O9/c1-28-16-5-4-11(8-15(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/c1-28-16-5-4-11(8-15(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:20,13,14,1,2,4,5,3,6,21,7,8,10,11,12,9,18,16,15,17,19,28,23,24,26,25,27,30,29,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;s15;s15;s16;s17;;s18;s18s19;s10;s12;s15;s16;s17;s21;s11s19;s9s20;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:4.4313,-1.4007,0;5.0689,-2.1712,0;5.7649,-.2907,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;4.7743,-.4614,0;3.8369,2.0128,0;6.0595,-2.0005,0;3.5424,3.7226,0;2.1987,2.6108,0;6.4125,-1.0594,0;4.1334,.3063,0;4.4778,1.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3485,-3.7083,0;-1.4725,3.1448,0;0,2.0104,0;3.8894,4.6604,0;7.398,-.8896,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;6.697,-2.771,0;3.9386,-1.4856,0;4.8953,-2.6401,0;5.9364,.179,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;3.6408,.2207,0;4.9704,1.3307,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.8799,-3.534,0;6.8172,-3.8825,0;6.1743,-4.1769,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5701,5.0452,0;7.7179,-1.2739,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI8824;ChEBI92176;ChEBI169947

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8824.sdf

Formula	C₂₁H₂₄O₉
MW	420.42
InChIKey	GKAJCVFOJGXVIA-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	-311.45959
PM7_Total_Energy_ev	-5559.56975
PM7_Electronic_Energy_ev	-44332.16938
PM7_Dipole_Debye	1.74196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	413.78
PM7_COSMO_Volue_cubic_ang	483
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	2.6385408805031445
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[3-hydroxy-5-[(~{E})-2-(3-hydroxy-4-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)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(/C=C/c3ccc(c(c3)O)OC)cc(c2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O9/c1-28-16-5-4-11(8-15(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/c1-28-16-5-4-11(8-15(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:20,13,14,1,2,4,5,3,6,21,7,8,10,11,12,9,18,16,15,17,19,28,23,24,26,25,27,30,29,22/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s5;s2;s4d6;d5s6;s3d9;s7;s8w13;;s15;s15;s16;s17;;s18;s18s19;s10;s12;s15;s16;s17;s21;s11s19;s9s20;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:4.4313,-1.4007,0;5.0689,-2.1712,0;5.7649,-.2907,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;4.7743,-.4614,0;3.8369,2.0128,0;6.0595,-2.0005,0;3.5424,3.7226,0;2.1987,2.6108,0;6.4125,-1.0594,0;4.1334,.3063,0;4.4778,1.2451,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;6.3485,-3.7083,0;-1.4725,3.1448,0;0,2.0104,0;3.8894,4.6604,0;7.398,-.8896,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;6.697,-2.771,0;3.9386,-1.4856,0;4.8953,-2.6401,0;5.9364,.179,0;4.6727,3.037,0;2.6748,1.3724,0;2.233,3.9371,0;3.6408,.2207,0;4.9704,1.3307,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;5.8799,-3.534,0;6.8172,-3.8825,0;6.1743,-4.1769,0;-1.9417,2.9719,0;-1.0033,3.3177,0;3.5701,5.0452,0;7.7179,-1.2739,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI8824;ChEBI92176;ChEBI169947
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8824.sdf