CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182269 (97465)

Formula C₂₁H₂₄O₁₀

MW 436.41

InChIKey BUZPALUBBJZNNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.37

logP -0.6864

PSA 169.3

MR 104.433

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.46859

PM7_Total_Energy_ev -5855.66767

PM7_Electronic_Energy_ev -47163.69016

PM7_Dipole_Debye 5.58915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev 0.127

PM7_COSMO_Area_square_ang 419.2

PM7_COSMO_Volue_cubic_ang 484.46

PM7_Electron_Affinity_ev -0.127

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 9.127

PM7_Global_Hardness_ev 4.5635

PM7_Global_Softness_ev 0.21913005368686314

PM7_Chemical_Potential_ev -4.4365

PM7_Electronigativity_ev 4.4365

PM7_Back_Donation_Energy_ev -1.140875

PM7_Electrophilicity_ev 2.156517174317958

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

SMILES c1cc(ccc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3O[C@H]([C@@H](Cc3c(c2)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)9-1-3-10(23)4-2-9/h1-6,14,16-28H,7-8H2

InChI_3D 1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)9-1-3-10(23)4-2-9/h1-6,14,16-28H,7-8H2/t14-,16-,17-,18+,19-,20+,21-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,13,21,7,10,11,8,12,15,9,19,17,16,18,14,20,30,24,25,26,28,27,29,31,22,23/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s8;s7;s13s14;;s16;s16;s17;s18;s19;s9s14;s19s20;s10;s12;s15;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;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;2.6052,1.5109,0;-2.0768,1.9447,0;4.8591,4.7683,0;.8675,-1.4978,0;5.2002,.2965,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;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;4.5388,5.1521,0;1.3004,-1.748,0;5.5207,-.0873,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI182269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182269.sdf

Formula	C₂₁H₂₄O₁₀
MW	436.41
InChIKey	BUZPALUBBJZNNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.37
logP	-0.6864
PSA	169.3
MR	104.433
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.46859
PM7_Total_Energy_ev	-5855.66767
PM7_Electronic_Energy_ev	-47163.69016
PM7_Dipole_Debye	5.58915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	0.127
PM7_COSMO_Area_square_ang	419.2
PM7_COSMO_Volue_cubic_ang	484.46
PM7_Electron_Affinity_ev	-0.127
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	9.127
PM7_Global_Hardness_ev	4.5635
PM7_Global_Softness_ev	0.21913005368686314
PM7_Chemical_Potential_ev	-4.4365
PM7_Electronigativity_ev	4.4365
PM7_Back_Donation_Energy_ev	-1.140875
PM7_Electrophilicity_ev	2.156517174317958
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R})-3,5-dihydroxy-2-(4-hydroxyphenyl)chroman-7-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1C2C(Cc3c(cc(cc3O)OC4C(C(C(C(O4)CO)O)O)O)O2)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3O[C@H]([C@@H](Cc3c(c2)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)9-1-3-10(23)4-2-9/h1-6,14,16-28H,7-8H2
InChI_3D	1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)29-11-5-13(24)12-7-14(25)20(30-15(12)6-11)9-1-3-10(23)4-2-9/h1-6,14,16-28H,7-8H2/t14-,16-,17-,18+,19-,20+,21-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,13,21,7,10,11,8,12,15,9,19,17,16,18,14,20,30,24,25,26,28,27,29,31,22,23/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s8;s7;s13s14;;s16;s16;s17;s18;s19;s9s14;s19s20;s10;s12;s15;s16;s17;s18;s21;s11s20;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s24;s25;s26;s27;s28;s29;s30;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;3.8219,1.9422,0;1.736,-.0012,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;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;2.6052,1.5109,0;-2.0768,1.9447,0;4.8591,4.7683,0;.8675,-1.4978,0;5.2002,.2965,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;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;4.5388,5.1521,0;1.3004,-1.748,0;5.5207,-.0873,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI182269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182269.sdf