CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184185_s0 (98912)

Formula C₂₄H₂₆O₁₁

MW 490.46

InChIKey HSLGEYTXTLKGHW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.14

logP 1.4848

PSA 168.28

MR 122.74

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -384.97857

PM7_Total_Energy_ev -6545.38889

PM7_Electronic_Energy_ev -56675.80296

PM7_Dipole_Debye 2.77877

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 454.95

PM7_COSMO_Volue_cubic_ang 541.45

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.008

PM7_Global_Hardness_ev 4.004

PM7_Global_Softness_ev 0.24975024975024976

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -1.001

PM7_Electrophilicity_ev 3.491876123876124

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

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)O)OC4C(C(C(C(O4)CC)O)O)O

Canonical_SMILES CC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C24H26O11/c1-4-13-19(27)21(29)22(30)24(34-13)35-14-6-5-10(7-11(14)25)15-8-12(26)18-16(33-15)9-17(31-2)23(32-3)20(18)28/h5-9,13,19,21-22,24-25,27-30H,4H2,1-3H3

InChI_3D 1S/C24H26O11/c1-4-13-19(27)21(29)22(30)24(34-13)35-14-6-5-10(7-11(14)25)15-8-12(26)18-16(33-15)9-17(31-2)23(32-3)20(18)28/h5-9,13,19,21-22,24-25,27-30H,4H2,1-3H3/t13-,19-,21+,22+,24+/m1/s1

AuxInfo 1/0/N:21,22,23,24,1,2,3,13,4,5,9,15,19,8,14,7,10,6,17,11,16,18,12,20,28,25,31,29,30,32,34,35,26,27,33/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;s16;s16;s17;s18;;;;s19s21;d15;s7s14;s19s20;s9;s11;s16;s17;s18;s8s20;s10s22;s12s23;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;/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;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.4394,1.8775,0;9.7942,2.8124,0;8.4533,1.7115,0;9.1563,3.5893,0;7.8154,2.4883,0;8.2536,6.1869,0;-1.732,1.0005,0;-.8639,-1.5013,0;8.5819,5.2424,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1637,3.4312,0;5.2216,4.011,0;.8675,-1.4978,0;9.4225,.1275,0;11.2986,1.9184,0;7.5824,1.2199,0;6.9528,2.9942,0;-.8675,1.5031,0;-.8653,-.5013,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;3.9084,-.2548,0;9.9308,1.7849,0;10.12,3.1917,0;8.6202,1.2401,0;9.5924,3.8338,0;7.4907,2.1081,0;8.7259,6.3511,0;7.7813,6.0228,0;8.0895,6.6592,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;9.0541,5.4065,0;8.1096,5.0782,0;5.6556,4.2593,0;1.3004,-1.748,0;9.853,-.1267,0;11.7347,2.1629,0;7.5776,.7199,0;

Duplicates ChEBI184185_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184185_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184185_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184185_s0.sdf

Formula	C₂₄H₂₆O₁₁
MW	490.46
InChIKey	HSLGEYTXTLKGHW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.14
logP	1.4848
PSA	168.28
MR	122.74
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-384.97857
PM7_Total_Energy_ev	-6545.38889
PM7_Electronic_Energy_ev	-56675.80296
PM7_Dipole_Debye	2.77877
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	454.95
PM7_COSMO_Volue_cubic_ang	541.45
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.008
PM7_Global_Hardness_ev	4.004
PM7_Global_Softness_ev	0.24975024975024976
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-1.001
PM7_Electrophilicity_ev	3.491876123876124
OPENEYE_Name	2-[4-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-ethyl-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-phenyl]-5-hydroxy-6,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)O)OC4C(C(C(C(O4)CC)O)O)O
Canonical_SMILES	CC[C@H]1O[C@@H](Oc2ccc(cc2O)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C24H26O11/c1-4-13-19(27)21(29)22(30)24(34-13)35-14-6-5-10(7-11(14)25)15-8-12(26)18-16(33-15)9-17(31-2)23(32-3)20(18)28/h5-9,13,19,21-22,24-25,27-30H,4H2,1-3H3
InChI_3D	1S/C24H26O11/c1-4-13-19(27)21(29)22(30)24(34-13)35-14-6-5-10(7-11(14)25)15-8-12(26)18-16(33-15)9-17(31-2)23(32-3)20(18)28/h5-9,13,19,21-22,24-25,27-30H,4H2,1-3H3/t13-,19-,21+,22+,24+/m1/s1
AuxInfo	1/0/N:21,22,23,24,1,2,3,13,4,5,9,15,19,8,14,7,10,6,17,11,16,18,12,20,28,25,31,29,30,32,34,35,26,27,33/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s2;s3d8;s4;d6;d10s11;;s5d13;s6s13;;s16;s16;s17;s18;;;;s19s21;d15;s7s14;s19s20;s9;s11;s16;s17;s18;s8s20;s10s22;s12s23;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;/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;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.4394,1.8775,0;9.7942,2.8124,0;8.4533,1.7115,0;9.1563,3.5893,0;7.8154,2.4883,0;8.2536,6.1869,0;-1.732,1.0005,0;-.8639,-1.5013,0;8.5819,5.2424,0;2.5998,-1.5032,0;2.6052,1.5109,0;8.1637,3.4312,0;5.2216,4.011,0;.8675,-1.4978,0;9.4225,.1275,0;11.2986,1.9184,0;7.5824,1.2199,0;6.9528,2.9942,0;-.8675,1.5031,0;-.8653,-.5013,0;5.2083,.5006,0;6.5113,1.2425,0;3.9156,2.7569,0;.8678,2.0138,0;3.9084,-.2548,0;9.9308,1.7849,0;10.12,3.1917,0;8.6202,1.2401,0;9.5924,3.8338,0;7.4907,2.1081,0;8.7259,6.3511,0;7.7813,6.0228,0;8.0895,6.6592,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;9.0541,5.4065,0;8.1096,5.0782,0;5.6556,4.2593,0;1.3004,-1.748,0;9.853,-.1267,0;11.7347,2.1629,0;7.5776,.7199,0;
Duplicates	ChEBI184185_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184185_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184185_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184185_s0.sdf