CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187020_s0 (101480)

Formula C₂₅H₂₈O₁₁

MW 504.49

InChIKey PJKTVOKVIPHPQU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.56

logP 1.7007

PSA 146.28

MR 126.871

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.60459

PM7_Total_Energy_ev -6693.89456

PM7_Electronic_Energy_ev -60840.56276

PM7_Dipole_Debye 2.91102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.831

PM7_COSMO_Area_square_ang 472.66

PM7_COSMO_Volue_cubic_ang 564.74

PM7_Electron_Affinity_ev 0.831

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 2.920430082366155

OPENEYE_Name 3,5,7-trimethoxy-2-(4-methoxyphenyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3OC)OC4C(C(C(C(O4)C)O)O)O)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C25H28O11/c1-11-17(26)19(28)20(29)25(34-11)36-22-15(31-3)10-14-16(23(22)32-4)18(27)24(33-5)21(35-14)12-6-8-13(30-2)9-7-12/h6-11,17,19-20,25-26,28-29H,1-5H3

InChI_3D 1S/C25H28O11/c1-11-17(26)19(28)20(29)25(34-11)36-22-15(31-3)10-14-16(23(22)32-4)18(27)24(33-5)21(35-14)12-6-8-13(30-2)9-7-12/h6-11,17,19-20,25-26,28-29H,1-5H3/t11-,17+,19+,20+,25+/m1/s1

AuxInfo 1/0/N:21,22,23,24,25,1,2,3,4,5,19,6,9,8,10,7,17,14,16,18,13,12,11,15,20,30,26,29,31,33,34,35,36,28,27,32/E:(6,7)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;s16;s16;s17;s18;s19;;;;;d14;s8s13;s19s20;s16;s17;s18;s12s20;s9s22;s10s23;s11s24;s15s25;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;s31;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.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;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.8038,-4.3376,0;-2.79,-4.1721,0;-1.1629,-3.5699,0;-3.1389,-3.2294,0;-1.5117,-2.6272,0;-4.2762,-1.8993,0;7.82,2.4985,0;-1.732,1.0005,0;1.7329,-2.7483,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5015,-2.4521,0;-.2844,-5.2059,0;-2.7772,-5.922,0;-.5174,-4.3337,0;-1.5143,-.8772,0;6.9552,3.0005,0;-.8675,1.5031,0;.8671,-2.2478,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-1.9718,-4.8085,0;-3.2819,-4.262,0;-.731,-3.318,0;-3.5701,-3.4825,0;-1.0196,-2.5387,0;-4.6562,-2.2243,0;-3.8962,-1.5744,0;-4.6012,-1.5193,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-.2822,-5.7059,0;-3.2084,-6.1752,0;-.0253,-4.2452,0;

Duplicates ChEBI187020_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187020_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187020_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187020_s0.sdf

Formula	C₂₅H₂₈O₁₁
MW	504.49
InChIKey	PJKTVOKVIPHPQU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.56
logP	1.7007
PSA	146.28
MR	126.871
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.60459
PM7_Total_Energy_ev	-6693.89456
PM7_Electronic_Energy_ev	-60840.56276
PM7_Dipole_Debye	2.91102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.831
PM7_COSMO_Area_square_ang	472.66
PM7_COSMO_Volue_cubic_ang	564.74
PM7_Electron_Affinity_ev	0.831
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	2.920430082366155
OPENEYE_Name	3,5,7-trimethoxy-2-(4-methoxyphenyl)-6-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)cc(c(c3OC)OC4C(C(C(C(O4)C)O)O)O)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2cc(OC)c(c(c2c(=O)c1OC)OC)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C25H28O11/c1-11-17(26)19(28)20(29)25(34-11)36-22-15(31-3)10-14-16(23(22)32-4)18(27)24(33-5)21(35-14)12-6-8-13(30-2)9-7-12/h6-11,17,19-20,25-26,28-29H,1-5H3
InChI_3D	1S/C25H28O11/c1-11-17(26)19(28)20(29)25(34-11)36-22-15(31-3)10-14-16(23(22)32-4)18(27)24(33-5)21(35-14)12-6-8-13(30-2)9-7-12/h6-11,17,19-20,25-26,28-29H,1-5H3/t11-,17+,19+,20+,25+/m1/s1
AuxInfo	1/0/N:21,22,23,24,25,1,2,3,4,5,19,6,9,8,10,7,17,14,16,18,13,12,11,15,20,30,26,29,31,33,34,35,36,28,27,32/E:(6,7)(8,9)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;d5s7;s3d4;s5;d7;d10s11;s6;s7;d13s14;;s16;s16;s17;s18;s19;;;;;d14;s8s13;s19s20;s16;s17;s18;s12s20;s9s22;s10s23;s11s24;s15s25;s1;s2;s3;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;s30;s31;/rC:5.208,.9968,0;4.344,2.5014,0;6.0797,1.4974,0;5.2157,3.002,0;.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;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-1.8038,-4.3376,0;-2.79,-4.1721,0;-1.1629,-3.5699,0;-3.1389,-3.2294,0;-1.5117,-2.6272,0;-4.2762,-1.8993,0;7.82,2.4985,0;-1.732,1.0005,0;1.7329,-2.7483,0;4.3381,-1.5059,0;2.5998,-1.5032,0;2.6052,1.5109,0;-2.5015,-2.4521,0;-.2844,-5.2059,0;-2.7772,-5.922,0;-.5174,-4.3337,0;-1.5143,-.8772,0;6.9552,3.0005,0;-.8675,1.5031,0;.8671,-2.2478,0;4.3408,-.5059,0;5.2061,.4968,0;3.9112,2.7518,0;6.5114,1.2451,0;5.2154,3.502,0;.8678,2.0138,0;-1.9718,-4.8085,0;-3.2819,-4.262,0;-.731,-3.318,0;-3.5701,-3.4825,0;-1.0196,-2.5387,0;-4.6562,-2.2243,0;-3.8962,-1.5744,0;-4.6012,-1.5193,0;8.071,2.9309,0;7.569,2.066,0;8.2525,2.2475,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-.2822,-5.7059,0;-3.2084,-6.1752,0;-.0253,-4.2452,0;
Duplicates	ChEBI187020_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187020_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187020_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187020_s0.sdf