CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191478_s0 (105278)

Formula C₂₁H₂₂O₉

MW 418.4

InChIKey KKJXSJGKUZBVIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP -0.0702

PSA 145.91

MR 101.67

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.68177

PM7_Total_Energy_ev -5533.06726

PM7_Electronic_Energy_ev -43178.295

PM7_Dipole_Debye 4.66566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -0.435

PM7_COSMO_Area_square_ang 405.8

PM7_COSMO_Volue_cubic_ang 467.28

PM7_Electron_Affinity_ev 0.435

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 8.752

PM7_Global_Hardness_ev 4.376

PM7_Global_Softness_ev 0.22851919561243145

PM7_Chemical_Potential_ev -4.811

PM7_Electronigativity_ev 4.811

PM7_Back_Donation_Energy_ev -1.094

PM7_Electrophilicity_ev 2.644620772394881

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

SMILES c1cc(cc2c1C(=O)C(CO2)c3ccc(cc3)O)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](C3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,14,16,18-23,25-27H,8-9H2

InChI_3D 1S/C21H22O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,14,16,18-23,25-27H,8-9H2/t14-,16+,18+,19-,20+,21+/m0/s1

AuxInfo 1/0/N:2,3,5,6,4,1,7,21,14,9,11,12,8,15,10,19,13,17,16,18,20,29,25,22,27,26,28,23,30,24/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;s9s13s14;;s16;s16;s17;s18;s19;d13;s10s14;s19s20;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;/rC:.868,-.4978,0;5.5416,1.2364,0;5.8391,-.4729,0;;6.5319,1.4088,0;6.8294,-.3005,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-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;8.166,.8127,0;-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;5.2205,1.6197,0;5.6663,-.9421,0;-.4327,-.2506,0;6.7025,1.8788,0;7.1488,-.6852,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-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;8.338,1.2821,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI191478_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191478_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191478_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191478_s0.sdf

Formula	C₂₁H₂₂O₉
MW	418.4
InChIKey	KKJXSJGKUZBVIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	-0.0702
PSA	145.91
MR	101.67
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.68177
PM7_Total_Energy_ev	-5533.06726
PM7_Electronic_Energy_ev	-43178.295
PM7_Dipole_Debye	4.66566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-0.435
PM7_COSMO_Area_square_ang	405.8
PM7_COSMO_Volue_cubic_ang	467.28
PM7_Electron_Affinity_ev	0.435
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	8.752
PM7_Global_Hardness_ev	4.376
PM7_Global_Softness_ev	0.22851919561243145
PM7_Chemical_Potential_ev	-4.811
PM7_Electronigativity_ev	4.811
PM7_Back_Donation_Energy_ev	-1.094
PM7_Electrophilicity_ev	2.644620772394881
OPENEYE_Name	(3~{R})-3-(4-hydroxyphenyl)-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)C(CO2)c3ccc(cc3)O)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H](C3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,14,16,18-23,25-27H,8-9H2
InChI_3D	1S/C21H22O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,14,16,18-23,25-27H,8-9H2/t14-,16+,18+,19-,20+,21+/m0/s1
AuxInfo	1/0/N:2,3,5,6,4,1,7,21,14,9,11,12,8,15,10,19,13,17,16,18,20,29,25,22,27,26,28,23,30,24/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;;s9s13s14;;s16;s16;s17;s18;s19;d13;s10s14;s19s20;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;/rC:.868,-.4978,0;5.5416,1.2364,0;5.8391,-.4729,0;;6.5319,1.4088,0;6.8294,-.3005,0;.868,1.5138,0;1.736,-.0012,0;5.2002,.2965,0;1.7374,1.0057,0;7.1808,.6412,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-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;8.166,.8127,0;-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;5.2205,1.6197,0;5.6663,-.9421,0;-.4327,-.2506,0;6.7025,1.8788,0;7.1488,-.6852,0;.8678,2.0138,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-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;8.338,1.2821,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI191478_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191478_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191478_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191478_s0.sdf