CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177970_s0 (94175)

Formula C₂₁H₂₀O₉

MW 416.38

InChIKey QUUXGUXWWVHPPP-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 9

Unbranched_Chain 2

Chiral_Centers 5

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 -0.03

logP 0.3443

PSA 149.82

MR 104.088

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.76975

PM7_Total_Energy_ev -5505.75267

PM7_Electronic_Energy_ev -42371.89508

PM7_Dipole_Debye 4.51405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 403.28

PM7_COSMO_Volue_cubic_ang 456.02

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 3.1360303171641792

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

SMILES c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OC4C(C(C(C(O4)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-8,17-23,25-27H,9H2

InChI_3D 1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20+,21-/m1/s1

AuxInfo 1/0/N:1,2,4,5,6,3,7,13,21,8,11,12,9,15,14,10,19,17,16,18,20,29,25,22,27,26,28,30,23,24/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;s16;s16;s17;s18;s19;d15;s10s14;s19s20;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-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;6.9552,3.0005,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-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;6.9563,3.5005,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI177970_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177970_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177970_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177970_s0.sdf

Formula	C₂₁H₂₀O₉
MW	416.38
InChIKey	QUUXGUXWWVHPPP-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	9
Unbranched_Chain	2
Chiral_Centers	5
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	-0.03
logP	0.3443
PSA	149.82
MR	104.088
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.76975
PM7_Total_Energy_ev	-5505.75267
PM7_Electronic_Energy_ev	-42371.89508
PM7_Dipole_Debye	4.51405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	403.28
PM7_COSMO_Volue_cubic_ang	456.02
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	3.1360303171641792
OPENEYE_Name	2-(4-hydroxyphenyl)-7-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3ccc(cc3o2)OC4C(C(C(C(O4)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-8,17-23,25-27H,9H2
InChI_3D	1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20+,21-/m1/s1
AuxInfo	1/0/N:1,2,4,5,6,3,7,13,21,8,11,12,9,15,14,10,19,17,16,18,20,29,25,22,27,26,28,30,23,24/E:(1,2)(3,4)/rA:50cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;s8d13;s9s13;;s16;s16;s17;s18;s19;d15;s10s14;s19s20;s11;s16;s17;s18;s21;s12s20;s1;s2;s3;s4;s5;s6;s7;s13;s16;s17;s18;s19;s20;s21;s21;s25;s26;s27;s28;s29;/rC:4.344,2.5014,0;5.208,.9968,0;.868,-.4978,0;5.2157,3.002,0;6.0797,1.4974,0;;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-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;6.9552,3.0005,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;.8677,-.9978,0;5.2154,3.502,0;6.5114,1.2451,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-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;6.9563,3.5005,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI177970_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177970_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177970_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177970_s0.sdf