CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185974 (100551)

Formula C₂₆H₂₈O₇

MW 452.5

InChIKey LJHGFVOYNHBEEI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.66

logP 4.3975

PSA 105.45

MR 125.272

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.99515

PM7_Total_Energy_ev -5638.13048

PM7_Electronic_Energy_ev -51536.00721

PM7_Dipole_Debye 2.46251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 438.92

PM7_COSMO_Volue_cubic_ang 537.38

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.801903486341524

OPENEYE_Name (~{E})-1-[(9~{R},10~{S})-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

SMILES c1cc(ccc1C=CC(=O)c2c3c(c4c(c2O)C=CC(O4)(C)C)C(C(C(O3)(C)C)OC)O)O

Canonical_SMILES CO[C@@H]1[C@@H](O)c2c(OC1(C)C)c(C(=O)/C=C/c1ccc(cc1)O)c(c1c2OC(C)(C)C=C1)O

InChI 1/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3

InChI_3D 1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1

AuxInfo 1/0/N:22,23,24,25,26,1,2,15,3,4,16,13,14,6,11,5,17,7,8,12,18,9,10,19,20,21,30,27,31,32,33,28,29/E:(1,2)(3,4)(6,7)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s8;s7d8;s3d4;s5d7;s5;d13;s6;w15;s7s16;s8;s18;s14;s19;s20;s20;s21;s21;;d17;s9s20;s10s21;s11;s12;s18;s19s26;s1;s2;s3;s4;s13;s14;s15;s16;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;s32;/rC:6.5372,4.3174,0;6.5299,2.5824,0;7.5424,4.3131,0;7.5351,2.5782,0;1.5098,.8605,0;6.0361,3.452,0;3.0288,1.7326,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;8.0465,3.4435,0;2.0203,1.7335,0;.5098,.866,0;;5.0361,3.4562,0;4.5324,2.5923,0;3.5324,2.5965,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;5.0414,-.0275,0;.6649,-1.8597,0;-1.15,-1.4621,0;5.81,.6122,0;6.3782,-1.1569,0;4.1764,-2.8709,0;3.0361,3.4646,0;1.5058,-.8814,0;4.5383,.8534,0;9.0464,3.4393,0;1.5231,2.6011,0;2.5803,-1.2359,0;4.3546,-1.8869,0;6.2884,4.7511,0;6.2775,2.1508,0;7.793,4.7458,0;7.782,2.1434,0;.2628,1.3007,0;-.5,.0035,0;4.7879,3.8903,0;4.7806,2.1582,0;3.6058,-1.3901,0;5.002,-1.0756,0;.1719,-1.9431,0;1.1579,-1.7763,0;.7484,-2.3527,0;-.9819,-1.933,0;-1.3181,-.9912,0;-1.6209,-1.6302,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;3.6844,-2.7818,0;4.0874,-3.3629,0;4.6684,-2.96,0;9.2983,3.8713,0;1.0231,2.6027,0;2.4916,-1.7279,0;

Duplicates ChEBI185974

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185974.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185974.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185974.sdf

Formula	C₂₆H₂₈O₇
MW	452.5
InChIKey	LJHGFVOYNHBEEI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.66
logP	4.3975
PSA	105.45
MR	125.272
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.99515
PM7_Total_Energy_ev	-5638.13048
PM7_Electronic_Energy_ev	-51536.00721
PM7_Dipole_Debye	2.46251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	438.92
PM7_COSMO_Volue_cubic_ang	537.38
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.801903486341524
OPENEYE_Name	(~{E})-1-[(9~{R},10~{S})-5,10-dihydroxy-9-methoxy-2,2,8,8-tetramethyl-9,10-dihydropyrano[2,3-f]chromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES	c1cc(ccc1C=CC(=O)c2c3c(c4c(c2O)C=CC(O4)(C)C)C(C(C(O3)(C)C)OC)O)O
Canonical_SMILES	CO[C@@H]1[C@@H](O)c2c(OC1(C)C)c(C(=O)/C=C/c1ccc(cc1)O)c(c1c2OC(C)(C)C=C1)O
InChI	1/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3
InChI_3D	1S/C26H28O7/c1-25(2)13-12-16-20(29)18(17(28)11-8-14-6-9-15(27)10-7-14)23-19(22(16)32-25)21(30)24(31-5)26(3,4)33-23/h6-13,21,24,27,29-30H,1-5H3/b11-8+/t21-,24+/m0/s1
AuxInfo	1/0/N:22,23,24,25,26,1,2,15,3,4,16,13,14,6,11,5,17,7,8,12,18,9,10,19,20,21,30,27,31,32,33,28,29/E:(1,2)(3,4)(6,7)(9,10)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s8;s7d8;s3d4;s5d7;s5;d13;s6;w15;s7s16;s8;s18;s14;s19;s20;s20;s21;s21;;d17;s9s20;s10s21;s11;s12;s18;s19s26;s1;s2;s3;s4;s13;s14;s15;s16;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;s31;s32;/rC:6.5372,4.3174,0;6.5299,2.5824,0;7.5424,4.3131,0;7.5351,2.5782,0;1.5098,.8605,0;6.0361,3.452,0;3.0288,1.7326,0;3.0202,-.024,0;2.0078,-.0133,0;3.5288,.8513,0;8.0465,3.4435,0;2.0203,1.7335,0;.5098,.866,0;;5.0361,3.4562,0;4.5324,2.5923,0;3.5324,2.5965,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;5.0414,-.0275,0;.6649,-1.8597,0;-1.15,-1.4621,0;5.81,.6122,0;6.3782,-1.1569,0;4.1764,-2.8709,0;3.0361,3.4646,0;1.5058,-.8814,0;4.5383,.8534,0;9.0464,3.4393,0;1.5231,2.6011,0;2.5803,-1.2359,0;4.3546,-1.8869,0;6.2884,4.7511,0;6.2775,2.1508,0;7.793,4.7458,0;7.782,2.1434,0;.2628,1.3007,0;-.5,.0035,0;4.7879,3.8903,0;4.7806,2.1582,0;3.6058,-1.3901,0;5.002,-1.0756,0;.1719,-1.9431,0;1.1579,-1.7763,0;.7484,-2.3527,0;-.9819,-1.933,0;-1.3181,-.9912,0;-1.6209,-1.6302,0;5.4902,.9965,0;6.1299,.2279,0;6.1943,.932,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;3.6844,-2.7818,0;4.0874,-3.3629,0;4.6684,-2.96,0;9.2983,3.8713,0;1.0231,2.6027,0;2.4916,-1.7279,0;
Duplicates	ChEBI185974
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185974.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185974.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185974.sdf