CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185908_s0 (100493)

Formula C₂₇H₂₈O₁₀

MW 512.51

InChIKey HFACBAJBHOSYOZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.12

logP 2.5647

PSA 148.05

MR 133.539

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.00631

PM7_Total_Energy_ev -6646.03469

PM7_Electronic_Energy_ev -62873.74497

PM7_Dipole_Debye 4.59415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.801

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 466.87

PM7_COSMO_Volue_cubic_ang 571.27

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.801

PM7_Energy_Gap_ev 8.053

PM7_Global_Hardness_ev 4.0265

PM7_Global_Softness_ev 0.2483546504408295

PM7_Chemical_Potential_ev -4.7745

PM7_Electronigativity_ev 4.7745

PM7_Back_Donation_Energy_ev -1.006625

PM7_Electrophilicity_ev 2.830727710170123

OPENEYE_Name 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-pyrano[2,3-h]chromen-4-one

SMILES c1cc(ccc1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)C)OC5C(C(C(C(O5)C)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)c1oc2c3C=CC(Oc3cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)(C)C

InChI 1/C27H28O10/c1-12-19(29)21(31)22(32)26(34-12)36-25-20(30)18-16(28)11-17-15(9-10-27(2,3)37-17)24(18)35-23(25)13-5-7-14(33-4)8-6-13/h5-12,19,21-22,26,28-29,31-32H,1-4H3

InChI_3D 1S/C27H28O10/c1-12-19(29)21(31)22(32)26(34-12)36-25-20(30)18-16(28)11-17-15(9-10-27(2,3)37-17)24(18)35-23(25)13-5-7-14(33-4)8-6-13/h5-12,19,21-22,26,28-29,31-32H,1-4H3/t12-,19+,21+,22+,26+/m1/s1

AuxInfo 1/0/N:24,25,26,27,1,2,3,4,13,14,5,21,6,11,7,12,9,8,19,16,18,20,15,10,17,22,23,32,34,28,33,35,36,31,29,37,30/E:(2,3)(5,6)(7,8)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;d7s8;s3d4;s5d8;s7;d13;s6;s8;d15s16;;s18;s18;s19;s20;s14;s21;s23;s23;;d16;s10s15;s9s23;s21s22;s12;s18;s19;s20;s11s27;s17s22;s1;s2;s3;s4;s5;s13;s14;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;/rC:-1.0075,-1.727,0;.4893,-2.6043,0;-1.5158,-2.5942,0;-.019,-3.4715,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.0241,-3.4709,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;-3.3446,2.2229,0;-4.1195,1.5908,0;-2.4077,1.8734,0;-3.9557,.599,0;-2.2439,.8817,0;5.0414,-.0275,0;-4.2851,-1.1197,0;5.81,.6122,0;6.3782,-1.1569,0;-2.5298,-4.3271,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-3.0171,.2394,0;1.5231,2.6011,0;-2.4547,3.7297,0;-4.975,3.1174,0;-1.4077,1.8635,0;-1.5298,-4.3336,0;-1.75,.0122,0;-1.2541,-1.292,0;.9893,-2.6069,0;-2.0158,-2.5895,0;.2295,-3.9054,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;-3.7238,2.5489,0;-4.5913,1.4253,0;-2.3165,2.365,0;-4.4557,.6054,0;-1.7726,1.0485,0;-4.7762,-1.0256,0;-3.7941,-1.2138,0;-4.3793,-1.6108,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-2.5265,-3.8271,0;-2.533,-4.827,0;-3.0298,-4.3238,0;1.0231,2.6027,0;-2.7003,4.1652,0;-5.475,3.1238,0;-1.1534,2.294,0;

Duplicates ChEBI185908_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185908_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185908_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185908_s0.sdf

Formula	C₂₇H₂₈O₁₀
MW	512.51
InChIKey	HFACBAJBHOSYOZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.12
logP	2.5647
PSA	148.05
MR	133.539
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.00631
PM7_Total_Energy_ev	-6646.03469
PM7_Electronic_Energy_ev	-62873.74497
PM7_Dipole_Debye	4.59415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.801
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	466.87
PM7_COSMO_Volue_cubic_ang	571.27
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.801
PM7_Energy_Gap_ev	8.053
PM7_Global_Hardness_ev	4.0265
PM7_Global_Softness_ev	0.2483546504408295
PM7_Chemical_Potential_ev	-4.7745
PM7_Electronigativity_ev	4.7745
PM7_Back_Donation_Energy_ev	-1.006625
PM7_Electrophilicity_ev	2.830727710170123
OPENEYE_Name	5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-[(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-pyrano[2,3-h]chromen-4-one
SMILES	c1cc(ccc1c2c(c(=O)c3c(o2)c4c(cc3O)OC(C=C4)(C)C)OC5C(C(C(C(O5)C)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2c3C=CC(Oc3cc(c2c(=O)c1O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1O)O)O)O)(C)C
InChI	1/C27H28O10/c1-12-19(29)21(31)22(32)26(34-12)36-25-20(30)18-16(28)11-17-15(9-10-27(2,3)37-17)24(18)35-23(25)13-5-7-14(33-4)8-6-13/h5-12,19,21-22,26,28-29,31-32H,1-4H3
InChI_3D	1S/C27H28O10/c1-12-19(29)21(31)22(32)26(34-12)36-25-20(30)18-16(28)11-17-15(9-10-27(2,3)37-17)24(18)35-23(25)13-5-7-14(33-4)8-6-13/h5-12,19,21-22,26,28-29,31-32H,1-4H3/t12-,19+,21+,22+,26+/m1/s1
AuxInfo	1/0/N:24,25,26,27,1,2,3,4,13,14,5,21,6,11,7,12,9,8,19,16,18,20,15,10,17,22,23,32,34,28,33,35,36,31,29,37,30/E:(2,3)(5,6)(7,8)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;;;d5s7;d7s8;s3d4;s5d8;s7;d13;s6;s8;d15s16;;s18;s18;s19;s20;s14;s21;s23;s23;;d16;s10s15;s9s23;s21s22;s12;s18;s19;s20;s11s27;s17s22;s1;s2;s3;s4;s5;s13;s14;s18;s19;s20;s21;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s32;s33;s34;s35;/rC:-1.0075,-1.727,0;.4893,-2.6043,0;-1.5158,-2.5942,0;-.019,-3.4715,0;3.0288,1.7326,0;-.0076,-1.7364,0;3.0202,-.024,0;1.5098,.8605,0;3.5288,.8513,0;2.0078,-.0133,0;-1.0241,-3.4709,0;2.0203,1.7335,0;3.5212,-.8973,0;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;;-3.3446,2.2229,0;-4.1195,1.5908,0;-2.4077,1.8734,0;-3.9557,.599,0;-2.2439,.8817,0;5.0414,-.0275,0;-4.2851,-1.1197,0;5.81,.6122,0;6.3782,-1.1569,0;-2.5298,-4.3271,0;.0159,1.7355,0;1.5058,-.8814,0;4.5383,.8534,0;-3.0171,.2394,0;1.5231,2.6011,0;-2.4547,3.7297,0;-4.975,3.1174,0;-1.4077,1.8635,0;-1.5298,-4.3336,0;-1.75,.0122,0;-1.2541,-1.292,0;.9893,-2.6069,0;-2.0158,-2.5895,0;.2295,-3.9054,0;3.2806,2.1646,0;3.2694,-1.3293,0;4.781,-1.3369,0;-3.7238,2.5489,0;-4.5913,1.4253,0;-2.3165,2.365,0;-4.4557,.6054,0;-1.7726,1.0485,0;-4.7762,-1.0256,0;-3.7941,-1.2138,0;-4.3793,-1.6108,0;6.1299,.2279,0;6.1943,.932,0;5.4902,.9965,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;-2.5265,-3.8271,0;-2.533,-4.827,0;-3.0298,-4.3238,0;1.0231,2.6027,0;-2.7003,4.1652,0;-5.475,3.1238,0;-1.1534,2.294,0;
Duplicates	ChEBI185908_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185908_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185908_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185908_s0.sdf