CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191445_s0 (105249)

Formula C₂₁H₂₂O₁₃

MW 482.4

InChIKey OSPSKZAEYSNSGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.3

logP -0.4976

PSA 234.67

MR 111.032

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -514.04535

PM7_Total_Energy_ev -6715.25721

PM7_Electronic_Energy_ev -58702.72591

PM7_Dipole_Debye 8.57064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 411.11

PM7_COSMO_Volue_cubic_ang 507.23

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 3.127214741564514

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(3-acetyl-2,4,6-trihydroxy-phenyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

SMILES c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)c3c(cc(c(c3O)C(=O)C)O)O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]1O)c1c(O)cc(c(c1O)C(=O)C)O

InChI 1/C21H22O13/c1-6(22)13-8(23)4-9(24)14(17(13)29)20-19(31)18(30)16(28)12(34-20)5-33-21(32)7-2-10(25)15(27)11(26)3-7/h2-4,12,16,18-20,23-31H,5H2,1H3

InChI_3D 1S/C21H22O13/c1-6(22)13-8(23)4-9(24)14(17(13)29)20-19(31)18(30)16(28)12(34-20)5-33-21(32)7-2-10(25)15(27)11(26)3-7/h2-4,12,16,18-20,23-31H,5H2,1H3/t12-,16-,18-,19+,20-/m1/s1

AuxInfo 1/0/N:20,1,2,3,21,13,4,9,10,7,8,19,5,6,12,18,11,17,16,15,14,22,27,28,25,26,30,33,29,32,31,23,34,24/E:(2,3)(10,11)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;;s1;d2;d3s5;s3d6;d5s6;d7s8;s5;s4;s6;s15;s16;s17;s18;s13;s19;d13;d14;s15s19;s7;s8;s9;s10;s11;s12;s16;s17;s18;s14s21;s1;s2;s3;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:.8821,6.5568,0;2.5102,5.957,0;-4.2202,1.7905,0;1.5242,5.79,0;-3.9205,.0815,0;-2.5903,1.1954,0;1.2297,7.5,0;2.8577,6.9002,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;2.2192,7.6765,0;-4.2662,-.8568,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-5.2517,-1.0266,0;1.4725,3.1448,0;-3.6264,-1.6254,0;.193,4.6819,0;0,2.0104,0;.5876,8.2667,0;3.8437,7.067,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;2.5649,8.6148,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;.3895,6.4712,0;2.8295,5.5722,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-5.3366,-.5339,0;-5.1668,-1.5194,0;-5.7444,-1.1115,0;1.0033,3.3177,0;1.9417,2.9719,0;.0951,8.1803,0;4.0179,7.5357,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;2.245,8.9991,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI191445_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191445_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191445_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191445_s0.sdf

Formula	C₂₁H₂₂O₁₃
MW	482.4
InChIKey	OSPSKZAEYSNSGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.3
logP	-0.4976
PSA	234.67
MR	111.032
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-514.04535
PM7_Total_Energy_ev	-6715.25721
PM7_Electronic_Energy_ev	-58702.72591
PM7_Dipole_Debye	8.57064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	411.11
PM7_COSMO_Volue_cubic_ang	507.23
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	3.127214741564514
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(3-acetyl-2,4,6-trihydroxy-phenyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES	c1c(cc(c(c1O)O)O)C(=O)OCC2C(C(C(C(O2)c3c(cc(c(c3O)C(=O)C)O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@@H](COC(=O)c2cc(O)c(c(c2)O)O)O[C@@H]([C@H]1O)c1c(O)cc(c(c1O)C(=O)C)O
InChI	1/C21H22O13/c1-6(22)13-8(23)4-9(24)14(17(13)29)20-19(31)18(30)16(28)12(34-20)5-33-21(32)7-2-10(25)15(27)11(26)3-7/h2-4,12,16,18-20,23-31H,5H2,1H3
InChI_3D	1S/C21H22O13/c1-6(22)13-8(23)4-9(24)14(17(13)29)20-19(31)18(30)16(28)12(34-20)5-33-21(32)7-2-10(25)15(27)11(26)3-7/h2-4,12,16,18-20,23-31H,5H2,1H3/t12-,16-,18-,19+,20-/m1/s1
AuxInfo	1/0/N:20,1,2,3,21,13,4,9,10,7,8,19,5,6,12,18,11,17,16,15,14,22,27,28,25,26,30,33,29,32,31,23,34,24/E:(2,3)(10,11)(25,26)/rA:56cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;;;s1;d2;d3s5;s3d6;d5s6;d7s8;s5;s4;s6;s15;s16;s17;s18;s13;s19;d13;d14;s15s19;s7;s8;s9;s10;s11;s12;s16;s17;s18;s14s21;s1;s2;s3;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;/rC:.8821,6.5568,0;2.5102,5.957,0;-4.2202,1.7905,0;1.5242,5.79,0;-3.9205,.0815,0;-2.5903,1.1954,0;1.2297,7.5,0;2.8577,6.9002,0;-4.5659,.8522,0;-3.2357,1.9661,0;-2.9294,.2492,0;2.2192,7.6765,0;-4.2662,-.8568,0;1.1784,4.8517,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-5.2517,-1.0266,0;1.4725,3.1448,0;-3.6264,-1.6254,0;.193,4.6819,0;0,2.0104,0;.5876,8.2667,0;3.8437,7.067,0;-5.5511,.6809,0;-2.8941,2.9059,0;-2.2874,-.5175,0;2.5649,8.6148,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;.3895,6.4712,0;2.8295,5.5722,0;-4.5412,2.1739,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-5.3366,-.5339,0;-5.1668,-1.5194,0;-5.7444,-1.1115,0;1.0033,3.3177,0;1.9417,2.9719,0;.0951,8.1803,0;4.0179,7.5357,0;-5.8716,1.0647,0;-2.4017,2.993,0;-2.4589,-.9871,0;2.245,8.9991,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI191445_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191445_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191445_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191445_s0.sdf