CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191521_s0 (105311)

Formula C₂₄H₂₄O₁₃

MW 520.45

InChIKey SQTSPIMCWRYNFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.51

logP 1.0681

PSA 205.58

MR 125.225

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -474.56077

PM7_Total_Energy_ev -7109.61987

PM7_Electronic_Energy_ev -64947.20047

PM7_Dipole_Debye 4.56317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 460

PM7_COSMO_Volue_cubic_ang 564.2

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.41

PM7_Global_Hardness_ev 4.205

PM7_Global_Softness_ev 0.23781212841854935

PM7_Chemical_Potential_ev -5.334

PM7_Electronigativity_ev 5.334

PM7_Back_Donation_Energy_ev -1.05125

PM7_Electrophilicity_ev 3.383062544589774

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

SMILES c1c(cc(c(c1O)OC)O)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)OC(=O)C)O)O

Canonical_SMILES COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)OC(=O)C)O

InChI 1/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3

InChI_3D 1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3/t8-,18-,19+,20-,24+/m1/s1

AuxInfo 1/0/N:23,22,24,1,2,4,3,20,16,5,10,11,8,9,7,6,14,17,19,18,13,12,15,21,26,31,32,29,30,25,33,34,35,28,37,27,36/E:(4,5)(13,14)(28,29)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s17;s17;s18;s19;s16;s20;;d14;d16;s7s13;s20s21;s8;s9;s10;s11;s17;s19;s12s24;s15s21;s16s18;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;s33;s34;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.1098,-5.6864,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.1012,-6.6864,0;7.752,-1.1582,0;6.9575,4.0005,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9431,.9928,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;3.7734,-2.3201,0;6.9552,3.0005,0;4.9893,-.8827,0;6.248,-5.179,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;7.6012,-6.6907,0;6.6012,-6.6821,0;7.097,-7.1864,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;6.4575,4.0016,0;7.4575,3.9993,0;6.9587,4.5005,0;6.9404,.4928,0;4.7819,4.2517,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;3.339,-2.5676,0;

Duplicates ChEBI191521_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191521_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191521_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191521_s0.sdf

Formula	C₂₄H₂₄O₁₃
MW	520.45
InChIKey	SQTSPIMCWRYNFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.51
logP	1.0681
PSA	205.58
MR	125.225
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-474.56077
PM7_Total_Energy_ev	-7109.61987
PM7_Electronic_Energy_ev	-64947.20047
PM7_Dipole_Debye	4.56317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	460
PM7_COSMO_Volue_cubic_ang	564.2
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.41
PM7_Global_Hardness_ev	4.205
PM7_Global_Softness_ev	0.23781212841854935
PM7_Chemical_Potential_ev	-5.334
PM7_Electronigativity_ev	5.334
PM7_Back_Donation_Energy_ev	-1.05125
PM7_Electrophilicity_ev	3.383062544589774
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[2-(3,5-dihydroxy-4-methoxy-phenyl)-5,7-dihydroxy-4-oxo-chromen-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] acetate
SMILES	c1c(cc(c(c1O)OC)O)c2c(c(=O)c3c(o2)cc(cc3O)O)OC4C(C(C(C(O4)C)OC(=O)C)O)O
Canonical_SMILES	COc1c(O)cc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)OC(=O)C)O
InChI	1/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3
InChI_3D	1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3/t8-,18-,19+,20-,24+/m1/s1
AuxInfo	1/0/N:23,22,24,1,2,4,3,20,16,5,10,11,8,9,7,6,14,17,19,18,13,12,15,21,26,31,32,29,30,25,33,34,35,28,37,27,36/E:(4,5)(13,14)(28,29)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;;d3s6;s1;d2;s3d4;s4d6;d8s9;s5;s6;d13s14;;;s17;s17;s18;s19;s16;s20;;d14;d16;s7s13;s20s21;s8;s9;s10;s11;s17;s19;s12s24;s15s21;s16s18;s1;s2;s3;s4;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;s31;s32;s33;s34;/rC:5.208,.9968,0;4.344,2.5014,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0797,1.4974,0;5.2157,3.002,0;0,1.0057,0;.868,-.4978,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.1098,-5.6864,0;5.2766,-3.5934,0;6.263,-3.4291,0;4.6366,-2.8249,0;6.613,-2.4868,0;4.9866,-1.8826,0;7.1012,-6.6864,0;7.752,-1.1582,0;6.9575,4.0005,0;2.5998,-1.5032,0;7.98,-5.1938,0;2.6052,1.5109,0;5.9766,-1.7088,0;6.9431,.9928,0;5.2151,4.002,0;-.8675,1.5031,0;.8675,-1.4978,0;3.7561,-4.4598,0;3.7734,-2.3201,0;6.9552,3.0005,0;4.9893,-.8827,0;6.248,-5.179,0;5.2061,.4968,0;3.9112,2.7518,0;.8678,2.0138,0;-.4327,-.2506,0;5.444,-4.0645,0;6.7547,-3.5197,0;4.3134,-3.2064,0;7.0439,-2.7405,0;4.4946,-1.7935,0;7.6012,-6.6907,0;6.6012,-6.6821,0;7.097,-7.1864,0;7.3724,-.8328,0;8.0774,-.7786,0;8.1316,-1.4836,0;6.4575,4.0016,0;7.4575,3.9993,0;6.9587,4.5005,0;6.9404,.4928,0;4.7819,4.2517,0;-1.2998,1.2518,0;1.3004,-1.748,0;3.7533,-4.9598,0;3.339,-2.5676,0;
Duplicates	ChEBI191521_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191521_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191521_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191521_s0.sdf