CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190333_s0 (104406)

Formula C₂₃H₂₄O₁₂

MW 492.44

InChIKey HNSNFQPPEJOMQU-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 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.41

logP 0.1089

PSA 199.51

MR 119.592

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.69302

PM7_Total_Energy_ev -6691.15216

PM7_Electronic_Energy_ev -57805.82544

PM7_Dipole_Debye 8.74668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -1.107

PM7_COSMO_Area_square_ang 446.61

PM7_COSMO_Volue_cubic_ang 524.26

PM7_Electron_Affinity_ev 1.107

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 7.959

PM7_Global_Hardness_ev 3.9795

PM7_Global_Softness_ev 0.25128785023244127

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -0.994875

PM7_Electrophilicity_ev 3.2507202223897473

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

SMILES c1c(c(cc(c1O)OC)O)c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC

Canonical_SMILES OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1cc(O)c(cc1O)OC

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

InChI_3D 1S/C23H24O12/c1-32-13-4-9(25)8(3-10(13)26)12-5-11(27)17-15(34-12)6-14(33-2)18(20(17)29)23-22(31)21(30)19(28)16(7-24)35-23/h3-6,16,19,21-26,28-31H,7H2,1-2H3/t16-,19-,21-,22+,23-/m1/s1

AuxInfo 1/0/N:22,21,1,3,13,2,23,4,10,8,15,14,11,9,7,20,5,6,19,12,18,17,16,33,28,27,24,32,29,31,30,35,34,25,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s5;s1;s2d6;d3s4;s3d8;d5s6;;s4d13;s5s13;s6;s16;s17;s18;s19;;;s20;d15;s7s14;s16s20;s8;s10;s12;s17;s18;s19;s23;s9s21;s11s22;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;/rC:4.344,2.5014,0;.868,1.5138,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;5.2157,3.002,0;0,1.0057,0;5.208,.9968,0;6.088,2.5025,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-1.8576,.0676,0;-2.8428,.2389,0;-3.4883,-.525,0;-3.145,-1.4697,0;-.8705,2.5031,0;7.82,2.4985,0;-3.1528,-3.2197,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.1562,-1.6506,0;5.2151,4.002,0;5.2042,-.0032,0;.8675,-1.4978,0;-1.8601,1.8176,0;-4.3571,1.1161,0;-5.0051,-1.3977,0;-3.1572,-4.2197,0;-.8675,1.5031,0;6.9552,3.0005,0;3.9112,2.7518,0;.8678,2.0138,0;6.5114,1.2451,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-2.672,.7088,0;-3.8087,-.1412,0;-3.6376,-1.5553,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;7.569,2.066,0;8.2525,2.2475,0;8.071,2.9309,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;4.7819,4.2517,0;5.6363,-.2548,0;1.3004,-1.748,0;-2.2934,2.067,0;-4.3563,1.6161,0;-5.4377,-1.1471,0;-2.7253,-4.4716,0;

Duplicates ChEBI190333_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190333_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190333_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190333_s0.sdf

Formula	C₂₃H₂₄O₁₂
MW	492.44
InChIKey	HNSNFQPPEJOMQU-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	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.41
logP	0.1089
PSA	199.51
MR	119.592
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.69302
PM7_Total_Energy_ev	-6691.15216
PM7_Electronic_Energy_ev	-57805.82544
PM7_Dipole_Debye	8.74668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-1.107
PM7_COSMO_Area_square_ang	446.61
PM7_COSMO_Volue_cubic_ang	524.26
PM7_Electron_Affinity_ev	1.107
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	7.959
PM7_Global_Hardness_ev	3.9795
PM7_Global_Softness_ev	0.25128785023244127
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-0.994875
PM7_Electrophilicity_ev	3.2507202223897473
OPENEYE_Name	2-(2,5-dihydroxy-4-methoxy-phenyl)-5-hydroxy-7-methoxy-6-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
SMILES	c1c(c(cc(c1O)OC)O)c2cc(=O)c3c(o2)cc(c(c3O)C4C(C(C(C(O4)CO)O)O)O)OC
Canonical_SMILES	OC[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O)c1c(OC)cc2c(c1O)c(=O)cc(o2)c1cc(O)c(cc1O)OC
InChI	1/C23H24O12/c1-32-13-4-9(25)8(3-10(13)26)12-5-11(27)17-15(34-12)6-14(33-2)18(20(17)29)23-22(31)21(30)19(28)16(7-24)35-23/h3-6,16,19,21-26,28-31H,7H2,1-2H3
InChI_3D	1S/C23H24O12/c1-32-13-4-9(25)8(3-10(13)26)12-5-11(27)17-15(34-12)6-14(33-2)18(20(17)29)23-22(31)21(30)19(28)16(7-24)35-23/h3-6,16,19,21-26,28-31H,7H2,1-2H3/t16-,19-,21-,22+,23-/m1/s1
AuxInfo	1/0/N:22,21,1,3,13,2,23,4,10,8,15,14,11,9,7,20,5,6,19,12,18,17,16,33,28,27,24,32,29,31,30,35,34,25,26/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;d2s5;s1;s2d6;d3s4;s3d8;d5s6;;s4d13;s5s13;s6;s16;s17;s18;s19;;;s20;d15;s7s14;s16s20;s8;s10;s12;s17;s18;s19;s23;s9s21;s11s22;s1;s2;s3;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;s29;s30;s31;s32;s33;/rC:4.344,2.5014,0;.868,1.5138,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;5.2157,3.002,0;0,1.0057,0;5.208,.9968,0;6.088,2.5025,0;.868,-.4978,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-1.5143,-.8772,0;-1.8576,.0676,0;-2.8428,.2389,0;-3.4883,-.525,0;-3.145,-1.4697,0;-.8705,2.5031,0;7.82,2.4985,0;-3.1528,-3.2197,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.1562,-1.6506,0;5.2151,4.002,0;5.2042,-.0032,0;.8675,-1.4978,0;-1.8601,1.8176,0;-4.3571,1.1161,0;-5.0051,-1.3977,0;-3.1572,-4.2197,0;-.8675,1.5031,0;6.9552,3.0005,0;3.9112,2.7518,0;.8678,2.0138,0;6.5114,1.2451,0;3.9084,-.2548,0;-1.1916,-1.2591,0;-1.3652,.1546,0;-2.672,.7088,0;-3.8087,-.1412,0;-3.6376,-1.5553,0;-.3705,2.5046,0;-1.3705,2.5016,0;-.872,3.0031,0;7.569,2.066,0;8.2525,2.2475,0;8.071,2.9309,0;-2.6528,-3.222,0;-3.6527,-3.2175,0;4.7819,4.2517,0;5.6363,-.2548,0;1.3004,-1.748,0;-2.2934,2.067,0;-4.3563,1.6161,0;-5.4377,-1.1471,0;-2.7253,-4.4716,0;
Duplicates	ChEBI190333_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190333_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190333_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190333_s0.sdf