CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184843_s0 (99534)

Formula C₂₁H₂₂O₁₀

MW 434.4

InChIKey HQIJUYWKHMVGNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.38

logP -0.017

PSA 166.14

MR 103.693

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.02637

PM7_Total_Energy_ev -5828.42662

PM7_Electronic_Energy_ev -48005.23771

PM7_Dipole_Debye 2.86744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 406.52

PM7_COSMO_Volue_cubic_ang 471.62

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -4.958

PM7_Electronigativity_ev 4.958

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 3.112403646492783

OPENEYE_Name (2~{S})-5,6-dihydroxy-2-phenyl-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 c1ccc(cc1)C2CC(=O)c3c(cc(c(c3O)O)OC4C(C(C(C(O4)CO)O)O)O)O2

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2O)O)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H22O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-5,7,11,14,17,19-22,24-28H,6,8H2

InChI_3D 1S/C21H22O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-5,7,11,14,17,19-22,24-28H,6,8H2/t11-,14+,17+,19-,20-,21+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,14,6,21,8,13,15,9,10,19,7,12,17,11,16,18,20,30,22,26,28,25,27,29,23,31,24/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s7;s13;s8s14;;s16;s16;s17;s18;s19;d13;s9s15;s19s20;s11;s12;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;-.8653,-.5013,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;1.3004,-1.748,0;-.8646,-1.0013,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI184843_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184843_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184843_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184843_s0.sdf

Formula	C₂₁H₂₂O₁₀
MW	434.4
InChIKey	HQIJUYWKHMVGNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.38
logP	-0.017
PSA	166.14
MR	103.693
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.02637
PM7_Total_Energy_ev	-5828.42662
PM7_Electronic_Energy_ev	-48005.23771
PM7_Dipole_Debye	2.86744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	406.52
PM7_COSMO_Volue_cubic_ang	471.62
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-4.958
PM7_Electronigativity_ev	4.958
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	3.112403646492783
OPENEYE_Name	(2~{S})-5,6-dihydroxy-2-phenyl-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	c1ccc(cc1)C2CC(=O)c3c(cc(c(c3O)O)OC4C(C(C(C(O4)CO)O)O)O)O2
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2O)O)c2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H22O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-5,7,11,14,17,19-22,24-28H,6,8H2
InChI_3D	1S/C21H22O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-5,7,11,14,17,19-22,24-28H,6,8H2/t11-,14+,17+,19-,20-,21+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,14,6,21,8,13,15,9,10,19,7,12,17,11,16,18,20,30,22,26,28,25,27,29,23,31,24/E:(2,3)(4,5)/rA:53cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d7;d10s11;s7;s13;s8s14;;s16;s16;s17;s18;s19;d13;s9s15;s19s20;s11;s12;s16;s17;s18;s21;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;s30;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;.8675,-1.4978,0;-.8653,-.5013,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-4.0132,2.0862,0;-3.2503,1.4397,0;1.3004,-1.748,0;-.8646,-1.0013,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI184843_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184843_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184843_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184843_s0.sdf