CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182614 (97648)

Formula C₂₁H₂₄O₉

MW 420.42

InChIKey BIZAJDCIOZNYLQ-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 13

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 -0.16

logP 0.092

PSA 156.91

MR 104.122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.6044

PM7_Total_Energy_ev -5560.54519

PM7_Electronic_Energy_ev -43979.49352

PM7_Dipole_Debye 6.33135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.418

PM7_COSMO_Area_square_ang 416.48

PM7_COSMO_Volue_cubic_ang 482.41

PM7_Electron_Affinity_ev 0.418

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 2.5858403958090803

OPENEYE_Name 3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propan-1-one

SMILES c1cc(cc(c1C(=O)CCc2ccc(cc2)O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O

InChI 1/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-2,4-7,9,17-23,25-28H,3,8,10H2

InChI_3D 1S/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-2,4-7,9,17-23,25-28H,3,8,10H2/t17-,18+,19+,20-,21-/m1/s1

AuxInfo 1/0/N:2,3,19,5,6,4,1,20,7,21,9,10,11,8,13,12,17,15,14,16,18,29,24,22,25,27,26,28,30,23/E:(1,2)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s14;s14;s15;s16;s9;s13s19;s17;d13;s17s18;s10;s12;s14;s15;s16;s21;s11s18;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:3.5305,3.7227,0;5.5388,6.7087,0;7.1695,6.116,0;2.5458,3.5487,0;5.8822,7.6534,0;7.5128,7.0608,0;2.8429,1.8392,0;4.1748,2.9511,0;6.1842,5.9448,0;6.8709,7.8343,0;2.1987,2.6108,0;3.8342,2.0054,0;5.1595,3.1252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8427,5.0049,0;5.5011,4.0651,0;-1.4725,3.1448,0;5.8026,2.3595,0;0,2.0104,0;7.2125,8.7741,0;4.4751,1.2378,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.702,4.1924,0;5.0466,6.6209,0;7.4905,5.7327,0;2.2253,3.9325,0;5.5595,8.0353,0;8.0055,7.1464,0;2.6694,1.3703,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.3126,4.8341,0;5.3727,5.1757,0;5.0311,4.2359,0;5.971,3.8943,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.891,9.157,0;4.9677,1.3234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI182614;ChEBI184548

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182614.sdf

Formula	C₂₁H₂₄O₉
MW	420.42
InChIKey	BIZAJDCIOZNYLQ-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	13
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	-0.16
logP	0.092
PSA	156.91
MR	104.122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.6044
PM7_Total_Energy_ev	-5560.54519
PM7_Electronic_Energy_ev	-43979.49352
PM7_Dipole_Debye	6.33135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.418
PM7_COSMO_Area_square_ang	416.48
PM7_COSMO_Volue_cubic_ang	482.41
PM7_Electron_Affinity_ev	0.418
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	2.5858403958090803
OPENEYE_Name	3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]propan-1-one
SMILES	c1cc(cc(c1C(=O)CCc2ccc(cc2)O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)CCc2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O
InChI	1/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-2,4-7,9,17-23,25-28H,3,8,10H2
InChI_3D	1S/C21H24O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-6-7-14(16(25)9-13)15(24)8-3-11-1-4-12(23)5-2-11/h1-2,4-7,9,17-23,25-28H,3,8,10H2/t17-,18+,19+,20-,21-/m1/s1
AuxInfo	1/0/N:2,3,19,5,6,4,1,20,7,21,9,10,11,8,13,12,17,15,14,16,18,29,24,22,25,27,26,28,30,23/E:(1,2)(4,5)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s5d6;s4d7;s7d8;s8;;s14;s14;s15;s16;s9;s13s19;s17;d13;s17s18;s10;s12;s14;s15;s16;s21;s11s18;s1;s2;s3;s4;s5;s6;s7;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s28;s29;/rC:3.5305,3.7227,0;5.5388,6.7087,0;7.1695,6.116,0;2.5458,3.5487,0;5.8822,7.6534,0;7.5128,7.0608,0;2.8429,1.8392,0;4.1748,2.9511,0;6.1842,5.9448,0;6.8709,7.8343,0;2.1987,2.6108,0;3.8342,2.0054,0;5.1595,3.1252,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8427,5.0049,0;5.5011,4.0651,0;-1.4725,3.1448,0;5.8026,2.3595,0;0,2.0104,0;7.2125,8.7741,0;4.4751,1.2378,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;3.702,4.1924,0;5.0466,6.6209,0;7.4905,5.7327,0;2.2253,3.9325,0;5.5595,8.0353,0;8.0055,7.1464,0;2.6694,1.3703,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.3126,4.8341,0;5.3727,5.1757,0;5.0311,4.2359,0;5.971,3.8943,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.891,9.157,0;4.9677,1.3234,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI182614;ChEBI184548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182614.sdf