CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192417 (106036)

Formula C₂₃H₂₄O₁₁

MW 476.44

InChIKey RETJLKUBHXTIGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 0.47

logP 0.3615

PSA 168.28

MR 117.072

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.98543

PM7_Total_Energy_ev -6395.42977

PM7_Electronic_Energy_ev -52116.04415

PM7_Dipole_Debye 6.86946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 452.47

PM7_COSMO_Volue_cubic_ang 520.66

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 3.1186889024390245

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

SMILES c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3

InChI_3D 1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,4,13,5,23,6,9,15,14,8,10,19,7,17,11,16,18,12,20,31,24,29,27,28,30,33,34,32,25,26/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;s16;s16;s17;s18;;;s19;d15;s8s14;s19s20;s11;s16;s17;s18;s23;s9s20;s10s21;s12s22;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.256,5.7097,0;8.2416,5.5405,0;6.6122,4.9445,0;8.5869,4.5965,0;6.9575,4.0005,0;-1.732,1.0005,0;-.8639,-1.5013,0;9.7192,3.2622,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9466,3.8217,0;.8675,-1.4978,0;5.7399,6.5838,0;8.2354,7.2905,0;5.7465,4.444,0;10.3662,2.4997,0;6.9552,3.0005,0;-.8675,1.5031,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;7.4258,6.18,0;8.7338,5.6286,0;6.2909,5.3276,0;9.019,4.848,0;6.4651,3.9138,0;-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;10.1004,3.5857,0;9.338,2.9387,0;1.3004,-1.748,0;5.7396,7.0838,0;8.6676,7.542,0;5.3133,4.6937,0;10.8581,2.5892,0;

Duplicates ChEBI192417

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192417.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192417.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192417.sdf

Formula	C₂₃H₂₄O₁₁
MW	476.44
InChIKey	RETJLKUBHXTIGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	0.47
logP	0.3615
PSA	168.28
MR	117.072
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.98543
PM7_Total_Energy_ev	-6395.42977
PM7_Electronic_Energy_ev	-52116.04415
PM7_Dipole_Debye	6.86946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	452.47
PM7_COSMO_Volue_cubic_ang	520.66
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	3.1186889024390245
OPENEYE_Name	5-hydroxy-6,7-dimethoxy-2-[4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3
InChI_3D	1S/C23H24O11/c1-30-15-8-14-17(19(27)22(15)31-2)12(25)7-13(33-14)10-3-5-11(6-4-10)32-23-21(29)20(28)18(26)16(9-24)34-23/h3-8,16,18,20-21,23-24,26-29H,9H2,1-2H3/t16-,18-,20+,21-,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,13,5,23,6,9,15,14,8,10,19,7,17,11,16,18,12,20,31,24,29,27,28,30,33,34,32,25,26/E:(3,4)(5,6)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;;s6d13;s7s13;;s16;s16;s17;s18;;;s19;d15;s8s14;s19s20;s11;s16;s17;s18;s23;s9s20;s10s21;s12s22;s1;s2;s3;s4;s5;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.256,5.7097,0;8.2416,5.5405,0;6.6122,4.9445,0;8.5869,4.5965,0;6.9575,4.0005,0;-1.732,1.0005,0;-.8639,-1.5013,0;9.7192,3.2622,0;2.5998,-1.5032,0;2.6052,1.5109,0;7.9466,3.8217,0;.8675,-1.4978,0;5.7399,6.5838,0;8.2354,7.2905,0;5.7465,4.444,0;10.3662,2.4997,0;6.9552,3.0005,0;-.8675,1.5031,0;-.8653,-.5013,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;.8678,2.0138,0;3.9084,-.2548,0;7.4258,6.18,0;8.7338,5.6286,0;6.2909,5.3276,0;9.019,4.848,0;6.4651,3.9138,0;-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;10.1004,3.5857,0;9.338,2.9387,0;1.3004,-1.748,0;5.7396,7.0838,0;8.6676,7.542,0;5.3133,4.6937,0;10.8581,2.5892,0;
Duplicates	ChEBI192417
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192417.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192417.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192417.sdf