CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184956_s0 (99642)

Formula C₂₃H₂₄O₁₂

MW 492.44

InChIKey RAHSMXDAFMQQCL-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 -0.07

logP 0.0671

PSA 188.51

MR 119.095

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.82002

PM7_Total_Energy_ev -6690.67898

PM7_Electronic_Energy_ev -61775.23082

PM7_Dipole_Debye 7.38502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 415.71

PM7_COSMO_Volue_cubic_ang 534.29

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -5.0335

PM7_Electronigativity_ev 5.0335

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 3.1977940489713492

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

SMILES c1cc(c(c(c1)OC2C(C(C(C(O2)CO)O)O)O)c3cc(=O)c4c(o3)cc(c(c4O)OC)OC)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cccc(c2c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)O)[C@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C23H24O12/c1-31-14-7-13-17(19(28)22(14)32-2)10(26)6-12(33-13)16-9(25)4-3-5-11(16)34-23-21(30)20(29)18(27)15(8-24)35-23/h3-7,15,18,20-21,23-25,27-30H,8H2,1-2H3/t15-,18-,20+,21+,23-/m1/s1

AuxInfo 1/0/N:21,22,1,2,3,13,4,23,8,15,9,14,7,10,19,6,5,17,11,16,18,12,20,32,27,24,30,28,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2d6;d3s6;s4;d5;d10s11;;s6d13;s5s13;;s16;s16;s17;s18;;;s19;d15;s7s14;s19s20;s8;s11;s16;s17;s18;s23;s9s20;s10s21;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:6.079,2.5076,0;5.2112,3.0046,0;6.0796,1.5024,0;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;4.344,2.5066,0;5.2124,.9942,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.4136,-1.6145,0;6.7766,-2.3853,0;7.0701,-.6753,0;5.7859,-2.2153,0;6.0794,-.5053,0;-1.732,1.0005,0;-.8639,-1.5013,0;4.0651,-2.5337,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.4322,-1.2744,0;3.4784,3.0073,0;.8675,-1.4978,0;8.926,-.734,0;8.2978,-3.2504,0;7.0665,.3247,0;3.0818,-2.7157,0;5.213,-.0058,0;-.8675,1.5031,0;-.8653,-.5013,0;6.5115,2.7585,0;5.2109,3.5046,0;6.5135,1.254,0;.8678,2.0138,0;3.9084,-.2548,0;7.7371,-1.9957,0;6.6082,-2.8561,0;7.5622,-.5872,0;5.7891,-2.7152,0;6.2491,-.035,0;-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;4.1561,-3.0254,0;3.9741,-2.0421,0;3.0451,2.7577,0;1.3004,-1.748,0;9.36,-.9825,0;8.301,-3.7504,0;7.4986,.5762,0;2.9148,-3.187,0;

Duplicates ChEBI184956_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184956_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184956_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184956_s0.sdf

Formula	C₂₃H₂₄O₁₂
MW	492.44
InChIKey	RAHSMXDAFMQQCL-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	-0.07
logP	0.0671
PSA	188.51
MR	119.095
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.82002
PM7_Total_Energy_ev	-6690.67898
PM7_Electronic_Energy_ev	-61775.23082
PM7_Dipole_Debye	7.38502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	415.71
PM7_COSMO_Volue_cubic_ang	534.29
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-5.0335
PM7_Electronigativity_ev	5.0335
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	3.1977940489713492
OPENEYE_Name	5-hydroxy-2-[2-hydroxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-6,7-dimethoxy-chromen-4-one
SMILES	c1cc(c(c(c1)OC2C(C(C(C(O2)CO)O)O)O)c3cc(=O)c4c(o3)cc(c(c4O)OC)OC)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cccc(c2c2cc(=O)c3c(o2)cc(c(c3O)OC)OC)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C23H24O12/c1-31-14-7-13-17(19(28)22(14)32-2)10(26)6-12(33-13)16-9(25)4-3-5-11(16)34-23-21(30)20(29)18(27)15(8-24)35-23/h3-7,15,18,20-21,23-25,27-30H,8H2,1-2H3
InChI_3D	1S/C23H24O12/c1-31-14-7-13-17(19(28)22(14)32-2)10(26)6-12(33-13)16-9(25)4-3-5-11(16)34-23-21(30)20(29)18(27)15(8-24)35-23/h3-7,15,18,20-21,23-25,27-30H,8H2,1-2H3/t15-,18-,20+,21+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,13,4,23,8,15,9,14,7,10,19,6,5,17,11,16,18,12,20,32,27,24,30,28,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d4s5;s2d6;d3s6;s4;d5;d10s11;;s6d13;s5s13;;s16;s16;s17;s18;;;s19;d15;s7s14;s19s20;s8;s11;s16;s17;s18;s23;s9s20;s10s21;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:6.079,2.5076,0;5.2112,3.0046,0;6.0796,1.5024,0;.868,1.5138,0;1.736,-.0012,0;4.3446,1.5014,0;1.7374,1.0057,0;4.344,2.5066,0;5.2124,.9942,0;0,1.0057,0;.868,-.4978,0;;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.4136,-1.6145,0;6.7766,-2.3853,0;7.0701,-.6753,0;5.7859,-2.2153,0;6.0794,-.5053,0;-1.732,1.0005,0;-.8639,-1.5013,0;4.0651,-2.5337,0;2.5998,-1.5032,0;2.6052,1.5109,0;5.4322,-1.2744,0;3.4784,3.0073,0;.8675,-1.4978,0;8.926,-.734,0;8.2978,-3.2504,0;7.0665,.3247,0;3.0818,-2.7157,0;5.213,-.0058,0;-.8675,1.5031,0;-.8653,-.5013,0;6.5115,2.7585,0;5.2109,3.5046,0;6.5135,1.254,0;.8678,2.0138,0;3.9084,-.2548,0;7.7371,-1.9957,0;6.6082,-2.8561,0;7.5622,-.5872,0;5.7891,-2.7152,0;6.2491,-.035,0;-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;4.1561,-3.0254,0;3.9741,-2.0421,0;3.0451,2.7577,0;1.3004,-1.748,0;9.36,-.9825,0;8.301,-3.7504,0;7.4986,.5762,0;2.9148,-3.187,0;
Duplicates	ChEBI184956_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184956_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184956_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184956_s0.sdf