CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179861_s0 (95786)

Formula C₂₁H₂₂O₁₁

MW 450.4

InChIKey KTDWFYOXQQWERW-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 -1.49

logP -0.3114

PSA 186.37

MR 105.716

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.12623

PM7_Total_Energy_ev -6124.11085

PM7_Electronic_Energy_ev -50778.11164

PM7_Dipole_Debye 3.05786

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 412.11

PM7_COSMO_Volue_cubic_ang 485.78

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.797

PM7_Global_Hardness_ev 4.3985

PM7_Global_Softness_ev 0.22735023303398885

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.099625

PM7_Electrophilicity_ev 2.977015601909742

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

SMILES c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)O)O2)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(ccc2O)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)[C@@H]([C@@H]([C@@H]1O)O)O

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

InChI_3D 1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-5,13,16,18-25,27-29H,6-7H2/t13-,16+,18+,19+,20+,21+/m0/s1

AuxInfo 1/0/N:1,2,3,5,4,14,21,7,11,9,12,13,15,10,8,19,6,17,16,18,20,31,26,25,27,22,29,28,30,23,32,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;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:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;8.1128,1.3409,0;8.7618,2.1018,0;7.1284,1.5168,0;8.4229,3.0481,0;6.7895,2.4632,0;8.4388,4.7981,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.435,3.2336,0;4.8533,4.7648,0;-.8675,1.5031,0;.8675,-1.4978,0;7.5074,-.301,0;9.8771,.7533,0;6.1428,1.3473,0;8.4479,5.798,0;6.1476,3.23,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;8.5443,1.0883,0;9.1963,2.3491,0;7.1268,1.0168,0;8.9159,3.1314,0;6.3556,2.2145,0;8.9388,4.7935,0;7.9388,4.8026,0;4.5313,5.1473,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.8272,-.6854,0;10.3701,.8366,0;5.9699,.8782,0;8.8832,6.0441,0;

Duplicates ChEBI179861_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179861_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179861_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179861_s0.sdf

Formula	C₂₁H₂₂O₁₁
MW	450.4
InChIKey	KTDWFYOXQQWERW-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	-1.49
logP	-0.3114
PSA	186.37
MR	105.716
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.12623
PM7_Total_Energy_ev	-6124.11085
PM7_Electronic_Energy_ev	-50778.11164
PM7_Dipole_Debye	3.05786
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	412.11
PM7_COSMO_Volue_cubic_ang	485.78
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.797
PM7_Global_Hardness_ev	4.3985
PM7_Global_Softness_ev	0.22735023303398885
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.099625
PM7_Electrophilicity_ev	2.977015601909742
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-[4-hydroxy-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]chroman-4-one
SMILES	c1cc(c(cc1C2CC(=O)c3c(cc(cc3O)O)O2)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(ccc2O)[C@@H]2CC(=O)c3c(O2)cc(cc3O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-5,13,16,18-25,27-29H,6-7H2
InChI_3D	1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-14-3-8(1-2-10(14)24)13-6-12(26)17-11(25)4-9(23)5-15(17)30-13/h1-5,13,16,18-25,27-29H,6-7H2/t13-,16+,18+,19+,20+,21+/m0/s1
AuxInfo	1/0/N:1,2,3,5,4,14,21,7,11,9,12,13,15,10,8,19,6,17,16,18,20,31,26,25,27,22,29,28,30,23,32,24/rA:54cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6;s2;s3d9;s4d5;s5d6;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:3.1823,2.7109,0;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;8.1128,1.3409,0;8.7618,2.1018,0;7.1284,1.5168,0;8.4229,3.0481,0;6.7895,2.4632,0;8.4388,4.7981,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.435,3.2336,0;4.8533,4.7648,0;-.8675,1.5031,0;.8675,-1.4978,0;7.5074,-.301,0;9.8771,.7533,0;6.1428,1.3473,0;8.4479,5.798,0;6.1476,3.23,0;2.6898,2.6247,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;8.5443,1.0883,0;9.1963,2.3491,0;7.1268,1.0168,0;8.9159,3.1314,0;6.3556,2.2145,0;8.9388,4.7935,0;7.9388,4.8026,0;4.5313,5.1473,0;-1.2998,1.2518,0;1.3004,-1.748,0;7.8272,-.6854,0;10.3701,.8366,0;5.9699,.8782,0;8.8832,6.0441,0;
Duplicates	ChEBI179861_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179861_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179861_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179861_s0.sdf