CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190324_s0 (104401)

Formula C₂₄H₂₆O₁₃

MW 522.46

InChIKey GGWQEKOBVMCBHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.22

logP 0.0757

PSA 197.74

MR 125.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.48695

PM7_Total_Energy_ev -7135.34079

PM7_Electronic_Energy_ev -63695.50658

PM7_Dipole_Debye 5.5627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -1.092

PM7_COSMO_Area_square_ang 482.61

PM7_COSMO_Volue_cubic_ang 564.33

PM7_Electron_Affinity_ev 1.092

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 7.871

PM7_Global_Hardness_ev 3.9355

PM7_Global_Softness_ev 0.25409731927328166

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -0.983875

PM7_Electrophilicity_ev 3.211250952864947

OPENEYE_Name 5-hydroxy-2-(2-hydroxy-4-methoxy-phenyl)-3,6-dimethoxy-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(cc(c1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC

Canonical_SMILES COc1ccc(c(c1)O)c1oc2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)c(c(c2c(=O)c1OC)O)OC

InChI 1/C24H26O13/c1-32-9-4-5-10(11(26)6-9)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3

InChI_3D 1S/C24H26O13/c1-32-9-4-5-10(11(26)6-9)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20+,24-/m1/s1

AuxInfo 1/0/N:21,22,23,2,1,4,3,24,8,5,10,7,9,19,6,17,11,14,16,18,13,12,15,20,33,28,31,29,25,30,32,35,36,37,26,34,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3s6;s2d4;s3;s4d5;d6;d9s11;s5;s6;d13s14;;s16;s16;s17;s18;;;;s19;d14;s7s13;s19s20;s10;s11;s16;s17;s18;s24;s9s20;s8s21;s12s22;s15s23;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;/rC:5.2125,.9942,0;6.0797,1.4921,0;.868,1.5138,0;5.22,2.9993,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0879,2.4921,0;0,1.0057,0;4.344,2.5065,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;6.964,3.9863,0;-.8639,-1.5013,0;4.3381,-1.5059,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;3.4806,3.0111,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9573,2.9863,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2105,.4942,0;6.5114,1.2398,0;.8678,2.0138,0;5.2241,3.4993,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;6.464,3.9896,0;7.464,3.9829,0;6.9674,4.4863,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-4.0132,2.0862,0;-3.2503,1.4397,0;3.0463,2.7634,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;

Duplicates ChEBI190324_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190324_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190324_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190324_s0.sdf

Formula	C₂₄H₂₆O₁₃
MW	522.46
InChIKey	GGWQEKOBVMCBHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.22
logP	0.0757
PSA	197.74
MR	125.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.48695
PM7_Total_Energy_ev	-7135.34079
PM7_Electronic_Energy_ev	-63695.50658
PM7_Dipole_Debye	5.5627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-1.092
PM7_COSMO_Area_square_ang	482.61
PM7_COSMO_Volue_cubic_ang	564.33
PM7_Electron_Affinity_ev	1.092
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	7.871
PM7_Global_Hardness_ev	3.9355
PM7_Global_Softness_ev	0.25409731927328166
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-0.983875
PM7_Electrophilicity_ev	3.211250952864947
OPENEYE_Name	5-hydroxy-2-(2-hydroxy-4-methoxy-phenyl)-3,6-dimethoxy-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(cc(c1c2c(c(=O)c3c(o2)cc(c(c3O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)c1oc2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)c(c(c2c(=O)c1OC)O)OC
InChI	1/C24H26O13/c1-32-9-4-5-10(11(26)6-9)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3
InChI_3D	1S/C24H26O13/c1-32-9-4-5-10(11(26)6-9)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20+,24-/m1/s1
AuxInfo	1/0/N:21,22,23,2,1,4,3,24,8,5,10,7,9,19,6,17,11,14,16,18,13,12,15,20,33,28,31,29,25,30,32,35,36,37,26,34,27/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3s6;s2d4;s3;s4d5;d6;d9s11;s5;s6;d13s14;;s16;s16;s17;s18;;;;s19;d14;s7s13;s19s20;s10;s11;s16;s17;s18;s24;s9s20;s8s21;s12s22;s15s23;s1;s2;s3;s4;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;s30;s31;s32;s33;/rC:5.2125,.9942,0;6.0797,1.4921,0;.868,1.5138,0;5.22,2.9993,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0879,2.4921,0;0,1.0057,0;4.344,2.5065,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.1701,4.2122,0;-2.1556,4.0423,0;-.5258,3.4474,0;-2.5003,3.098,0;-.8705,2.5031,0;6.964,3.9863,0;-.8639,-1.5013,0;4.3381,-1.5059,0;-3.6317,1.763,0;2.5998,-1.5032,0;2.6052,1.5109,0;-1.8595,2.3236,0;3.4806,3.0111,0;.8675,-1.4978,0;.3454,5.0872,0;-2.1506,5.7923,0;.3402,2.9474,0;-4.2782,1,0;-.8675,1.5031,0;6.9573,2.9863,0;-.8653,-.5013,0;4.3408,-.5059,0;5.2105,.4942,0;6.5114,1.2398,0;.8678,2.0138,0;5.2241,3.4993,0;-1.3403,4.6823,0;-2.6479,4.1301,0;-.2048,3.8307,0;-2.9326,3.3493,0;-.378,2.4168,0;6.464,3.9896,0;7.464,3.9829,0;6.9674,4.4863,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-4.0132,2.0862,0;-3.2503,1.4397,0;3.0463,2.7634,0;1.3004,-1.748,0;.3454,5.5872,0;-2.5829,6.0435,0;.7732,3.1974,0;-4.7702,1.0893,0;
Duplicates	ChEBI190324_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190324_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190324_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190324_s0.sdf