CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191513_s0 (105304)

Formula C₂₃H₂₄O₁₂

MW 492.44

InChIKey IRESPESAHWABCC-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 -0.98

logP 0.0671

PSA 188.51

MR 119.095

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.55306

PM7_Total_Energy_ev -6690.1243

PM7_Electronic_Energy_ev -60040.57774

PM7_Dipole_Debye 2.67657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 431.69

PM7_COSMO_Volue_cubic_ang 536.87

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 7.985

PM7_Global_Hardness_ev 3.9925

PM7_Global_Softness_ev 0.25046963055729493

PM7_Chemical_Potential_ev -4.8895

PM7_Electronigativity_ev 4.8895

PM7_Back_Donation_Energy_ev -0.998125

PM7_Electrophilicity_ev 2.994015059486537

OPENEYE_Name 2-(3,4-dihydroxyphenyl)-3,7-dimethoxy-5-[(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(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)OC)O)O

Canonical_SMILES COc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)O

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

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

AuxInfo 1/0/N:21,22,1,2,3,4,5,23,6,11,9,10,8,12,19,7,17,14,16,18,13,15,20,32,27,28,30,24,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;s19;d14;s8s13;s19s20;s9;s10;s16;s17;s18;s23;s12s20;s11s21;s15s22;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;6.9485,3.0016,0;6.9541,.9939,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;1.9247,-4.5173,0;2.1066,-3.534,0;6.9475,3.5016,0;7.3874,1.2435,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;

Duplicates ChEBI191513_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191513_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191513_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191513_s0.sdf

Formula	C₂₃H₂₄O₁₂
MW	492.44
InChIKey	IRESPESAHWABCC-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	-0.98
logP	0.0671
PSA	188.51
MR	119.095
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.55306
PM7_Total_Energy_ev	-6690.1243
PM7_Electronic_Energy_ev	-60040.57774
PM7_Dipole_Debye	2.67657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	431.69
PM7_COSMO_Volue_cubic_ang	536.87
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	7.985
PM7_Global_Hardness_ev	3.9925
PM7_Global_Softness_ev	0.25046963055729493
PM7_Chemical_Potential_ev	-4.8895
PM7_Electronigativity_ev	4.8895
PM7_Back_Donation_Energy_ev	-0.998125
PM7_Electrophilicity_ev	2.994015059486537
OPENEYE_Name	2-(3,4-dihydroxyphenyl)-3,7-dimethoxy-5-[(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(c(cc1c2c(c(=O)c3c(o2)cc(cc3OC4C(C(C(C(O4)CO)O)O)O)OC)OC)O)O
Canonical_SMILES	COc1cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)c2c(c1)oc(c(c2=O)OC)c1ccc(c(c1)O)O
InChI	1/C23H24O12/c1-31-10-6-13-16(14(7-10)34-23-20(30)19(29)17(27)15(8-24)35-23)18(28)22(32-2)21(33-13)9-3-4-11(25)12(26)5-9/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3
InChI_3D	1S/C23H24O12/c1-31-10-6-13-16(14(7-10)34-23-20(30)19(29)17(27)15(8-24)35-23)18(28)22(32-2)21(33-13)9-3-4-11(25)12(26)5-9/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20+,23-/m1/s1
AuxInfo	1/0/N:21,22,1,2,3,4,5,23,6,11,9,10,8,12,19,7,17,14,16,18,13,15,20,32,27,28,30,24,29,31,34,35,25,33,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;;d4s7;s2;s3d9;s4d5;s5d7;s6;s7;d13s14;;s16;s16;s17;s18;;;s19;d14;s8s13;s19s20;s9;s10;s16;s17;s18;s23;s12s20;s11s21;s15s22;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;/rC:4.3484,2.5014,0;5.2134,3.0032,0;5.2147,.998,0;.868,1.5138,0;;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;.868,-.4978,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.333,-3.1067,0;-.6958,-3.8775,0;-.9895,-2.1675,0;.2949,-3.7073,0;.0012,-1.9973,0;-1.732,1.0005,0;4.3381,-1.5059,0;2.0157,-4.0256,0;2.5998,-1.5032,0;2.6052,1.5109,0;.6484,-2.7664,0;6.9485,3.0016,0;6.9541,.9939,0;-2.8455,-2.2264,0;-2.2169,-4.7428,0;-.986,-1.1675,0;2.999,-4.2076,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;3.9156,2.7518,0;5.2131,3.5032,0;5.2128,.498,0;.8678,2.0138,0;-.4327,-.2506,0;-1.6565,-3.488,0;-.5274,-4.3482,0;-1.4817,-2.0794,0;.2916,-4.2073,0;-.1686,-1.5271,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;1.9247,-4.5173,0;2.1066,-3.534,0;6.9475,3.5016,0;7.3874,1.2435,0;-3.2794,-2.4749,0;-2.2201,-5.2427,0;-1.4182,-.916,0;3.166,-4.6788,0;
Duplicates	ChEBI191513_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191513_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191513_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191513_s0.sdf