CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190343 (104414)

Formula C₂₃H₂₄O₁₂

MW 492.44

InChIKey RQLOWOYMKFVTBB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.69

logP 0.0671

PSA 188.51

MR 119.095

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.49637

PM7_Total_Energy_ev -6690.38193

PM7_Electronic_Energy_ev -58710.90075

PM7_Dipole_Debye 5.62466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 439.96

PM7_COSMO_Volue_cubic_ang 526.68

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 7.443

PM7_Global_Hardness_ev 3.7215

PM7_Global_Softness_ev 0.2687088539567379

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -0.930375

PM7_Electrophilicity_ev 2.99764238210399

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

SMILES c1c2c(cc(c1OC)O)occ(c2=O)c3cc(c(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(OC)c(cc2c2coc3c(c2=O)cc(c(c3)O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3

InChI_3D 1S/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1

AuxInfo 1/0/N:21,22,2,1,3,4,23,13,6,5,14,8,10,7,11,9,12,19,15,17,16,18,20,32,27,28,24,30,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;s2;s1;s3d9;d4s6;s4d8;;s6d13;s5s14;;s16;s16;s17;s18;;;s19;d15;s7s13;s19s20;s8;s10;s16;s17;s18;s23;s11s20;s9s21;s12s22;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:.868,-.4978,0;5.2067,-.0057,0;.868,1.5138,0;5.2044,-2.0109,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;6.0759,-.5106,0;;0,1.0057,0;4.3352,-1.5059,0;6.0791,-1.5158,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;3.1614,-4.7111,0;2.1761,-4.5401,0;3.8066,-3.947,0;1.8325,-3.5954,0;3.463,-3.0023,0;-1.732,-.0025,0;7.8112,-1.5204,0;1.1869,-2.8318,0;2.5999,-1.5032,0;2.6052,1.5109,0;2.4742,-2.8218,0;6.9418,-.0104,0;-.8675,1.5031,0;4.676,-5.5878,0;2.1792,-6.2901,0;4.6732,-3.448,0;.5412,-2.0682,0;3.4671,-2.0024,0;-.8653,-.5013,0;6.9438,-2.0181,0;.8677,-.9978,0;5.2073,.4943,0;.8678,2.0138,0;5.2016,-2.5108,0;3.911,1.2524,0;2.9908,-5.181,0;1.6838,-4.6273,0;4.1272,-4.3307,0;1.4,-3.8462,0;3.9556,-2.9166,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;.8051,-3.1546,0;1.5687,-2.509,0;6.9417,.4896,0;-.869,2.0031,0;4.6754,-6.0878,0;1.7466,-6.5408,0;5.1059,-3.6985,0;.0491,-2.1568,0;

Duplicates ChEBI190343

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190343.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190343.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190343.sdf

Formula	C₂₃H₂₄O₁₂
MW	492.44
InChIKey	RQLOWOYMKFVTBB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.69
logP	0.0671
PSA	188.51
MR	119.095
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.49637
PM7_Total_Energy_ev	-6690.38193
PM7_Electronic_Energy_ev	-58710.90075
PM7_Dipole_Debye	5.62466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	439.96
PM7_COSMO_Volue_cubic_ang	526.68
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	7.443
PM7_Global_Hardness_ev	3.7215
PM7_Global_Softness_ev	0.2687088539567379
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-0.930375
PM7_Electrophilicity_ev	2.99764238210399
OPENEYE_Name	7-hydroxy-3-[5-hydroxy-4-methoxy-2-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-6-methoxy-chromen-4-one
SMILES	c1c2c(cc(c1OC)O)occ(c2=O)c3cc(c(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(OC)c(cc2c2coc3c(c2=O)cc(c(c3)O)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3
InChI_3D	1S/C23H24O12/c1-31-16-4-10-14(5-13(16)26)33-8-11(19(10)27)9-3-12(25)17(32-2)6-15(9)34-23-22(30)21(29)20(28)18(7-24)35-23/h3-6,8,18,20-26,28-30H,7H2,1-2H3/t18-,20-,21+,22-,23-/m1/s1
AuxInfo	1/0/N:21,22,2,1,3,4,23,13,6,5,14,8,10,7,11,9,12,19,15,17,16,18,20,32,27,28,24,30,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3s5;s2;s1;s3d9;d4s6;s4d8;;s6d13;s5s14;;s16;s16;s17;s18;;;s19;d15;s7s13;s19s20;s8;s10;s16;s17;s18;s23;s11s20;s9s21;s12s22;s1;s2;s3;s4;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:.868,-.4978,0;5.2067,-.0057,0;.868,1.5138,0;5.2044,-2.0109,0;1.736,-.0012,0;4.3408,-.5059,0;1.7374,1.0057,0;6.0759,-.5106,0;;0,1.0057,0;4.3352,-1.5059,0;6.0791,-1.5158,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;3.1614,-4.7111,0;2.1761,-4.5401,0;3.8066,-3.947,0;1.8325,-3.5954,0;3.463,-3.0023,0;-1.732,-.0025,0;7.8112,-1.5204,0;1.1869,-2.8318,0;2.5999,-1.5032,0;2.6052,1.5109,0;2.4742,-2.8218,0;6.9418,-.0104,0;-.8675,1.5031,0;4.676,-5.5878,0;2.1792,-6.2901,0;4.6732,-3.448,0;.5412,-2.0682,0;3.4671,-2.0024,0;-.8653,-.5013,0;6.9438,-2.0181,0;.8677,-.9978,0;5.2073,.4943,0;.8678,2.0138,0;5.2016,-2.5108,0;3.911,1.2524,0;2.9908,-5.181,0;1.6838,-4.6273,0;4.1272,-4.3307,0;1.4,-3.8462,0;3.9556,-2.9166,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;7.5624,-1.0867,0;8.06,-1.9541,0;8.2449,-1.2716,0;.8051,-3.1546,0;1.5687,-2.509,0;6.9417,.4896,0;-.869,2.0031,0;4.6754,-6.0878,0;1.7466,-6.5408,0;5.1059,-3.6985,0;.0491,-2.1568,0;
Duplicates	ChEBI190343
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190343.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190343.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190343.sdf