CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190032_s0 (104128)

Formula C₂₁H₂₄O₉

MW 420.42

InChIKey PDEJQNUGODFPTR-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 -345.26494

PM7_Total_Energy_ev -5560.91611

PM7_Electronic_Energy_ev -44304.64387

PM7_Dipole_Debye 2.3045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.604

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 414.82

PM7_COSMO_Volue_cubic_ang 473.4

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 9.604

PM7_Energy_Gap_ev 8.848

PM7_Global_Hardness_ev 4.424

PM7_Global_Softness_ev 0.22603978300180833

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -1.106

PM7_Electrophilicity_ev 3.0325949367088607

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

SMILES c1ccc(cc1)CCC(=O)c2c(cc(cc2O)OC3C(C(C(C(O3)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2

InChI_3D 1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2/t16-,18-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,19,20,6,7,21,9,10,13,11,12,17,8,15,14,16,18,29,22,24,25,27,26,28,30,23/E:(2,3)(4,5)(8,9)(14,15)(24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;;s14;s14;s15;s16;s9;s13s19;s17;d13;s17s18;s11;s12;s14;s15;s16;s21;s10s18;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:6.9138,7.8106,0;7.5524,7.041,0;5.9271,7.648,0;7.2008,6.0993,0;5.5754,6.7063,0;2.8396,1.8432,0;2.5476,3.5535,0;4.1747,2.9514,0;6.2105,5.9272,0;2.1987,2.6108,0;3.8258,2.0086,0;3.5374,3.7286,0;5.1609,3.1168,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8606,4.9904,0;5.5108,4.0536,0;-1.4725,3.1448,0;5.7973,2.3454,0;0,2.0104,0;4.4634,1.2382,0;3.8844,4.6664,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;7.0887,8.279,0;8.0454,7.1245,0;5.6094,8.0341,0;7.5201,5.7146,0;5.0821,6.6251,0;2.6661,1.3742,0;2.2271,3.9373,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.329,4.8155,0;5.3922,5.1653,0;5.0424,4.2285,0;5.9792,3.8787,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9564,1.3217,0;3.5651,5.0512,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI190032_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190032_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190032_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190032_s0.sdf

Formula	C₂₁H₂₄O₉
MW	420.42
InChIKey	PDEJQNUGODFPTR-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	-345.26494
PM7_Total_Energy_ev	-5560.91611
PM7_Electronic_Energy_ev	-44304.64387
PM7_Dipole_Debye	2.3045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.604
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	414.82
PM7_COSMO_Volue_cubic_ang	473.4
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	9.604
PM7_Energy_Gap_ev	8.848
PM7_Global_Hardness_ev	4.424
PM7_Global_Softness_ev	0.22603978300180833
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-1.106
PM7_Electrophilicity_ev	3.0325949367088607
OPENEYE_Name	1-[2,6-dihydroxy-4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-phenyl-propan-1-one
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(cc2O)OC3C(C(C(C(O3)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(O)c(c(c2)O)C(=O)CCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2
InChI_3D	1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-12-8-14(24)17(15(25)9-12)13(23)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-22,24-28H,6-7,10H2/t16-,18-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,19,20,6,7,21,9,10,13,11,12,17,8,15,14,16,18,29,22,24,25,27,26,28,30,23/E:(2,3)(4,5)(8,9)(14,15)(24,25)/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;;s14;s14;s15;s16;s9;s13s19;s17;d13;s17s18;s11;s12;s14;s15;s16;s21;s10s18;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:6.9138,7.8106,0;7.5524,7.041,0;5.9271,7.648,0;7.2008,6.0993,0;5.5754,6.7063,0;2.8396,1.8432,0;2.5476,3.5535,0;4.1747,2.9514,0;6.2105,5.9272,0;2.1987,2.6108,0;3.8258,2.0086,0;3.5374,3.7286,0;5.1609,3.1168,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.8606,4.9904,0;5.5108,4.0536,0;-1.4725,3.1448,0;5.7973,2.3454,0;0,2.0104,0;4.4634,1.2382,0;3.8844,4.6664,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;7.0887,8.279,0;8.0454,7.1245,0;5.6094,8.0341,0;7.5201,5.7146,0;5.0821,6.6251,0;2.6661,1.3742,0;2.2271,3.9373,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.329,4.8155,0;5.3922,5.1653,0;5.0424,4.2285,0;5.9792,3.8787,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.9564,1.3217,0;3.5651,5.0512,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI190032_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190032_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190032_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190032_s0.sdf