CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184770_s0 (99466)

Formula C₂₁H₂₀O₉

MW 416.38

InChIKey KIJPCEZNJSGANY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.0775

PSA 149.82

MR 104.949

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.28257

PM7_Total_Energy_ev -5505.76836

PM7_Electronic_Energy_ev -44116.56136

PM7_Dipole_Debye 8.6969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 395.72

PM7_COSMO_Volue_cubic_ang 451.99

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.168459864477456

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

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)OC4C(C(C(C(O4)C)O)O)O

Canonical_SMILES O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1

InChI 1/C21H20O9/c1-9-16(23)19(26)20(27)21(28-9)30-14-8-13-15(18(25)17(14)24)11(22)7-12(29-13)10-5-3-2-4-6-10/h2-9,16,19-21,23-27H,1H3

InChI_3D 1S/C21H20O9/c1-9-16(23)19(26)20(27)21(28-9)30-14-8-13-15(18(25)17(14)24)11(22)7-12(29-13)10-5-3-2-4-6-10/h2-9,16,19-21,23-27H,1H3/t9-,16+,19+,20+,21+/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,13,6,19,7,15,14,9,10,8,17,12,11,16,18,20,22,28,26,25,27,29,24,23,30/E:(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;s16;s16;s17;s18;s19;d15;s9s14;s19s20;s11;s12;s16;s17;s18;s10s20;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.1468,2.3351,0;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;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-3.5283,2.6584,0;-3.4701,1.9537,0;-2.7654,2.0119,0;1.3004,-1.748,0;-.8646,-1.0013,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;

Duplicates ChEBI184770_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184770_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184770_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184770_s0.sdf

Formula	C₂₁H₂₀O₉
MW	416.38
InChIKey	KIJPCEZNJSGANY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.0775
PSA	149.82
MR	104.949
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.28257
PM7_Total_Energy_ev	-5505.76836
PM7_Electronic_Energy_ev	-44116.56136
PM7_Dipole_Debye	8.6969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	395.72
PM7_COSMO_Volue_cubic_ang	451.99
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.168459864477456
OPENEYE_Name	5,6-dihydroxy-2-phenyl-7-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)OC4C(C(C(C(O4)C)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1
InChI	1/C21H20O9/c1-9-16(23)19(26)20(27)21(28-9)30-14-8-13-15(18(25)17(14)24)11(22)7-12(29-13)10-5-3-2-4-6-10/h2-9,16,19-21,23-27H,1H3
InChI_3D	1S/C21H20O9/c1-9-16(23)19(26)20(27)21(28-9)30-14-8-13-15(18(25)17(14)24)11(22)7-12(29-13)10-5-3-2-4-6-10/h2-9,16,19-21,23-27H,1H3/t9-,16+,19+,20+,21+/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,13,6,19,7,15,14,9,10,8,17,12,11,16,18,20,22,28,26,25,27,29,24,23,30/E:(3,4)(5,6)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d8;d10s11;;s7d13;s8s13;;s16;s16;s17;s18;s19;d15;s9s14;s19s20;s11;s12;s16;s17;s18;s10s20;s1;s2;s3;s4;s5;s6;s13;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;-3.1468,2.3351,0;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;-.8675,1.5031,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.507,0;5.2172,.5019,0;3.9212,2.7588,0;.8678,2.0138,0;3.9084,-.2548,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;-3.5283,2.6584,0;-3.4701,1.9537,0;-2.7654,2.0119,0;1.3004,-1.748,0;-.8646,-1.0013,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;
Duplicates	ChEBI184770_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184770_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184770_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184770_s0.sdf