CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179855_s0 (95781)

Formula C₂₁H₂₂O₁₁

MW 450.4

InChIKey DGGOLFCPSUVVHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.38

logP -0.3114

PSA 186.37

MR 105.716

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.34402

PM7_Total_Energy_ev -6123.53269

PM7_Electronic_Energy_ev -49301.39915

PM7_Dipole_Debye 3.50866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev -0.99

PM7_COSMO_Area_square_ang 419.65

PM7_COSMO_Volue_cubic_ang 484.82

PM7_Electron_Affinity_ev 0.99

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -5.1165

PM7_Electronigativity_ev 5.1165

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 3.1720068157033805

OPENEYE_Name (2~{R})-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one

SMILES c1cc(c(c2c1C(=O)CC(O2)c3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](CC3=O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2

InChI_3D 1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15-,16-,18+,19+,21-/m1/s1

AuxInfo 1/0/N:2,1,4,3,5,14,21,7,6,9,13,11,10,15,19,17,12,16,18,8,20,31,25,22,26,29,27,28,30,23,32,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s4;s3;s5d9;s8d10;s6;s13;s7s14;;s16;s16;s17;s18;s19;d13;s8s15;s19s20;s9;s11;s12;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;0,1.0057,0;5.1626,3.0576,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;4.8533,4.7648,0;6.1476,3.23,0;.8676,2.5138,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.5313,5.1473,0;6.3192,3.6996,0;.4345,2.7636,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI179855_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179855_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179855_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179855_s0.sdf

Formula	C₂₁H₂₂O₁₁
MW	450.4
InChIKey	DGGOLFCPSUVVHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.38
logP	-0.3114
PSA	186.37
MR	105.716
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.34402
PM7_Total_Energy_ev	-6123.53269
PM7_Electronic_Energy_ev	-49301.39915
PM7_Dipole_Debye	3.50866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	-0.99
PM7_COSMO_Area_square_ang	419.65
PM7_COSMO_Volue_cubic_ang	484.82
PM7_Electron_Affinity_ev	0.99
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-5.1165
PM7_Electronigativity_ev	5.1165
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	3.1720068157033805
OPENEYE_Name	(2~{R})-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(c(c2c1C(=O)CC(O2)c3ccc(c(c3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@H](CC3=O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2
InChI_3D	1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15-,16-,18+,19+,21-/m1/s1
AuxInfo	1/0/N:2,1,4,3,5,14,21,7,6,9,13,11,10,15,19,17,12,16,18,8,20,31,25,22,26,29,27,28,30,23,32,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2d5;d6;s4;s3;s5d9;s8d10;s6;s13;s7s14;;s16;s16;s17;s18;s19;d13;s8s15;s19s20;s9;s11;s12;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;s31;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;0,1.0057,0;5.1626,3.0576,0;.868,1.5138,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;-2.4882,3.7574,0;2.5999,-1.5032,0;2.6052,1.5109,0;-2.0768,1.9447,0;4.8533,4.7648,0;6.1476,3.23,0;.8676,2.5138,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;-2.9599,3.9233,0;-2.0165,3.5915,0;4.5313,5.1473,0;6.3192,3.6996,0;.4345,2.7636,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI179855_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179855_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179855_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179855_s0.sdf