CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191687_s0 (105459)

Formula C₂₁H₂₀O₁₁

MW 448.38

InChIKey YBUCFCOHYGARIM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.42

logP 0.4032

PSA 179.28

MR 108.657

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.67671

PM7_Total_Energy_ev -6095.66587

PM7_Electronic_Energy_ev -51745.89958

PM7_Dipole_Debye 5.95571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.952

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 396.06

PM7_COSMO_Volue_cubic_ang 474.21

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.952

PM7_Energy_Gap_ev 7.951

PM7_Global_Hardness_ev 3.9755

PM7_Global_Softness_ev 0.2515406867060747

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -0.993875

PM7_Electrophilicity_ev 3.114772009810087

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC)O)OC4C(C(C(CO4)O)O)O)O)O

Canonical_SMILES COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3

InChI_3D 1S/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3/t12-,16-,18+,21-/m1/s1

AuxInfo 1/0/N:21,1,2,3,5,4,16,6,11,9,10,17,12,8,7,18,14,19,13,15,20,27,25,26,28,29,22,30,31,24,23,32/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;s19;;d14;s8s13;s16s20;s9;s10;s11;s17;s18;s19;s12s21;s15s20;s1;s2;s3;s4;s5;s16;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;4.6366,-2.8249,0;4.9866,-1.8826,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;6.248,-5.179,0;3.7561,-4.4598,0;3.7734,-2.3201,0;.8675,-1.4978,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;7.0439,-2.7405,0;6.9384,-2.1072,0;6.7547,-3.5197,0;5.444,-4.0645,0;4.3134,-3.2064,0;4.4946,-1.7935,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;6.6789,-5.4327,0;3.7533,-4.9598,0;3.339,-2.5676,0;

Duplicates ChEBI191687_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191687_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191687_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191687_s0.sdf

Formula	C₂₁H₂₀O₁₁
MW	448.38
InChIKey	YBUCFCOHYGARIM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.42
logP	0.4032
PSA	179.28
MR	108.657
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.67671
PM7_Total_Energy_ev	-6095.66587
PM7_Electronic_Energy_ev	-51745.89958
PM7_Dipole_Debye	5.95571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.952
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	396.06
PM7_COSMO_Volue_cubic_ang	474.21
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.952
PM7_Energy_Gap_ev	7.951
PM7_Global_Hardness_ev	3.9755
PM7_Global_Softness_ev	0.2515406867060747
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-0.993875
PM7_Electrophilicity_ev	3.114772009810087
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC)O)OC4C(C(C(CO4)O)O)O)O)O
Canonical_SMILES	COc1cc(O)cc2c1c(=O)c(c(o2)c1ccc(c(c1)O)O)O[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3
InChI_3D	1S/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3/t12-,16-,18+,21-/m1/s1
AuxInfo	1/0/N:21,1,2,3,5,4,16,6,11,9,10,17,12,8,7,18,14,19,13,15,20,27,25,26,28,29,22,30,31,24,23,32/rA:52cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s17;s18;s19;;d14;s8s13;s16s20;s9;s10;s11;s17;s18;s19;s12s21;s15s20;s1;s2;s3;s4;s5;s16;s16;s17;s18;s19;s20;s21;s21;s21;s25;s26;s27;s28;s29;s30;/rC:5.2102,1.0006,0;6.0796,1.4948,0;4.3484,2.5066,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0834,2.5,0;5.2178,3.011,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;6.613,-2.4868,0;6.263,-3.4291,0;5.2766,-3.5934,0;4.6366,-2.8249,0;4.9866,-1.8826,0;.0012,-1.9973,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9528,2.9942,0;5.2216,4.011,0;-.8675,1.5031,0;6.248,-5.179,0;3.7561,-4.4598,0;3.7734,-2.3201,0;.8675,-1.4978,0;4.9893,-.8827,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;-.4327,-.2506,0;7.0439,-2.7405,0;6.9384,-2.1072,0;6.7547,-3.5197,0;5.444,-4.0645,0;4.3134,-3.2064,0;4.4946,-1.7935,0;-.2486,-1.5642,0;.251,-2.4305,0;-.4319,-2.2471,0;7.3841,2.7412,0;5.6556,4.2593,0;-1.2998,1.2518,0;6.6789,-5.4327,0;3.7533,-4.9598,0;3.339,-2.5676,0;
Duplicates	ChEBI191687_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191687_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191687_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191687_s0.sdf