CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193505_s0 (106835)

Formula C₂₀H₂₂O₁₀

MW 422.39

InChIKey DSIBKTSLXUMSML-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP -0.1519

PSA 166.89

MR 102.951

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.0214

PM7_Total_Energy_ev -5705.32558

PM7_Electronic_Energy_ev -45978.21523

PM7_Dipole_Debye 10.39186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 407.64

PM7_COSMO_Volue_cubic_ang 478.77

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.04

PM7_Global_Hardness_ev 4.02

PM7_Global_Softness_ev 0.24875621890547264

PM7_Chemical_Potential_ev -5.113

PM7_Electronigativity_ev 5.113

PM7_Back_Donation_Energy_ev -1.005

PM7_Electrophilicity_ev 3.251588184079602

OPENEYE_Name (2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[6-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-2-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid

SMILES c1c2c(cc(c1C=CC(C)(C)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)oc(=O)cc2

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2/C=C/C(O)(C)C)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H22O10/c1-20(2,27)6-5-10-7-9-3-4-13(21)28-11(9)8-12(10)29-19-16(24)14(22)15(23)17(30-19)18(25)26/h3-8,14-17,19,22-24,27H,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C20H22O10/c1-20(2,27)6-5-10-7-9-3-4-13(21)28-11(9)8-12(10)29-19-16(24)14(22)15(23)17(30-19)18(25)26/h3-8,14-17,19,22-24,27H,1-2H3,(H,25,26)/b6-5+/t14-,15-,16-,17+,19-/m1/s1

AuxInfo 1/1/N:18,19,7,8,10,11,1,2,3,4,5,6,9,15,14,16,13,12,17,20,21,27,26,28,22,25,29,23,30,24/E:(1,2)(25,26)/F:18,19,7,8,10,11,1,2,3,4,5,6,9,15,14,16,13,12,17,20,21,27,26,28,25,22,29,23,30,24/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;w10;;s12;s13;s14;s15;s16;;;s11s18s19;d9;d12;s5s9;s13s17;s12;s14;s15;s16;s20;s6s17;s1;s2;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s25;s26;s27;s28;s29;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;-3.1468,2.3351,0;-2.5003,3.098,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-.5258,3.4474,0;-.8705,2.5031,0;-2.8794,-1.5131,0;-1.8769,-3.2437,0;-2.3781,-2.3784,0;4.3446,1.5014,0;-2.8094,1.3938,0;2.6052,1.5109,0;-1.8595,2.3236,0;-4.1308,2.5136,0;-2.1506,5.7923,0;.3454,5.0872,0;.3402,2.9474,0;-3.2434,-2.8797,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;-2.9326,3.3493,0;-2.6479,4.1301,0;-1.3403,4.6823,0;-.2048,3.8307,0;-.378,2.4168,0;-2.4467,-1.2625,0;-3.312,-1.7638,0;-3.13,-1.0805,0;-1.4442,-2.9931,0;-2.3095,-3.4944,0;-1.6263,-3.6764,0;-4.454,2.1321,0;-2.5829,6.0435,0;.3454,5.5872,0;.7732,3.1974,0;-3.6768,-2.6303,0;

Duplicates ChEBI193505_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193505_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193505_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193505_s0.sdf

Formula	C₂₀H₂₂O₁₀
MW	422.39
InChIKey	DSIBKTSLXUMSML-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	-0.1519
PSA	166.89
MR	102.951
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.0214
PM7_Total_Energy_ev	-5705.32558
PM7_Electronic_Energy_ev	-45978.21523
PM7_Dipole_Debye	10.39186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	407.64
PM7_COSMO_Volue_cubic_ang	478.77
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.04
PM7_Global_Hardness_ev	4.02
PM7_Global_Softness_ev	0.24875621890547264
PM7_Chemical_Potential_ev	-5.113
PM7_Electronigativity_ev	5.113
PM7_Back_Donation_Energy_ev	-1.005
PM7_Electrophilicity_ev	3.251588184079602
OPENEYE_Name	(2~{S},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-[6-[(~{E})-3-hydroxy-3-methyl-but-1-enyl]-2-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(cc(c1C=CC(C)(C)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)oc(=O)cc2
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2cc3oc(=O)ccc3cc2/C=C/C(O)(C)C)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H22O10/c1-20(2,27)6-5-10-7-9-3-4-13(21)28-11(9)8-12(10)29-19-16(24)14(22)15(23)17(30-19)18(25)26/h3-8,14-17,19,22-24,27H,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C20H22O10/c1-20(2,27)6-5-10-7-9-3-4-13(21)28-11(9)8-12(10)29-19-16(24)14(22)15(23)17(30-19)18(25)26/h3-8,14-17,19,22-24,27H,1-2H3,(H,25,26)/b6-5+/t14-,15-,16-,17+,19-/m1/s1
AuxInfo	1/1/N:18,19,7,8,10,11,1,2,3,4,5,6,9,15,14,16,13,12,17,20,21,27,26,28,22,25,29,23,30,24/E:(1,2)(25,26)/F:18,19,7,8,10,11,1,2,3,4,5,6,9,15,14,16,13,12,17,20,21,27,26,28,25,22,29,23,30,24/E:(1,2)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;w10;;s12;s13;s14;s15;s16;;;s11s18s19;d9;d12;s5s9;s13s17;s12;s14;s15;s16;s20;s6s17;s1;s2;s7;s8;s10;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s25;s26;s27;s28;s29;/rC:.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;;1.7374,1.0057,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;-3.1468,2.3351,0;-2.5003,3.098,0;-2.1556,4.0423,0;-1.1701,4.2122,0;-.5258,3.4474,0;-.8705,2.5031,0;-2.8794,-1.5131,0;-1.8769,-3.2437,0;-2.3781,-2.3784,0;4.3446,1.5014,0;-2.8094,1.3938,0;2.6052,1.5109,0;-1.8595,2.3236,0;-4.1308,2.5136,0;-2.1506,5.7923,0;.3454,5.0872,0;.3402,2.9474,0;-3.2434,-2.8797,0;-.8675,1.5031,0;.8677,-.9978,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.9477,-.6278,0;-1.0795,-2.1266,0;-2.9326,3.3493,0;-2.6479,4.1301,0;-1.3403,4.6823,0;-.2048,3.8307,0;-.378,2.4168,0;-2.4467,-1.2625,0;-3.312,-1.7638,0;-3.13,-1.0805,0;-1.4442,-2.9931,0;-2.3095,-3.4944,0;-1.6263,-3.6764,0;-4.454,2.1321,0;-2.5829,6.0435,0;.3454,5.5872,0;.7732,3.1974,0;-3.6768,-2.6303,0;
Duplicates	ChEBI193505_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193505_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193505_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193505_s0.sdf