CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191084 (104945)

Formula C₂₈H₂₈O₉

MW 508.52

InChIKey OMDANBMKOUVKAG-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 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.25

logP 3.3978

PSA 138.82

MR 138.896

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.31281

PM7_Total_Energy_ev -6472.84794

PM7_Electronic_Energy_ev -63000.03668

PM7_Dipole_Debye 3.58252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.303

PM7_LUMO_Energy_ev -1.325

PM7_COSMO_Area_square_ang 460.08

PM7_COSMO_Volue_cubic_ang 576.5

PM7_Electron_Affinity_ev 1.325

PM7_Ionization_Energy_ev 8.303

PM7_Energy_Gap_ev 6.978

PM7_Global_Hardness_ev 3.489

PM7_Global_Softness_ev 0.2866150759529951

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -0.87225

PM7_Electrophilicity_ev 3.3210942963599885

OPENEYE_Name 1-hydroxy-10,12-dimethoxy-4-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]-8-vinyl-naphtho[1,2-c]isochromen-6-one

SMILES c1cc(c2c(c1C3C(C(C(C(O3)C)O)(C)O)O)c4c(cc2OC)c5c(cc(cc5OC)C=C)c(=O)o4)O

Canonical_SMILES COc1cc2c(c3c1c(O)ccc3[C@@H]1O[C@H](C)[C@@H]([C@@]([C@H]1O)(C)O)O)oc(=O)c1c2c(OC)cc(c1)C=C

InChI 1/C28H28O9/c1-6-13-9-16-20(18(10-13)34-4)15-11-19(35-5)22-17(29)8-7-14(21(22)23(15)37-27(16)32)24-26(31)28(3,33)25(30)12(2)36-24/h6-12,24-26,29-31,33H,1H2,2-5H3

InChI_3D 1S/C28H28O9/c1-6-13-9-16-20(18(10-13)34-4)15-11-19(35-5)22-17(29)8-7-14(21(22)23(15)37-27(16)32)24-26(31)28(3,33)25(30)12(2)36-24/h6-12,24-26,29-31,33H,1H2,2-5H3/t12-,24+,25+,26+,28-/m1/s1

AuxInfo 1/0/N:18,25,26,28,27,19,1,2,4,5,3,23,11,12,8,10,14,16,15,9,6,7,13,20,22,21,17,24,32,34,33,29,35,37,36,31,30/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s3;s8;d4s9;s4d5;s1d6;s6d8;s2d7;d3s7;s5d9;s10;;s11d18;s12;s20;;s22;s21s22;s23;s24;;;d17;s13s17;s20s23;s14;s21;s22;s24;s15s27;s16s28;s1;s2;s3;s4;s5;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;s33;s34;s35;/rC:.0014,1.016,0;;3.5115,.0098,0;5.2235,3.0515,0;6.1038,1.5495,0;1.7541,1.0205,0;1.755,.0051,0;3.5013,1.0306,0;4.3646,1.54,0;4.3609,2.5455,0;6.0953,2.5587,0;.8755,1.5228,0;2.6265,1.5291,0;.8777,-.5071,0;2.6335,-.4996,0;5.2358,1.0428,0;3.4803,3.0415,0;7.8273,2.5739,0;6.9569,3.0663,0;.8702,3.2728,0;-.1189,3.0933,0;-.4287,4.8004,0;.5604,4.9799,0;-.7633,3.858,0;2.068,5.8684,0;-2.284,4.7239,0;3.5027,-1.9978,0;6.1092,-.4529,0;3.4694,4.0414,0;2.6175,2.5304,0;1.2148,4.217,0;.88,-1.5071,0;-1.6317,2.2136,0;-.4391,6.5504,0;-1.403,3.0894,0;2.6356,-1.4996,0;5.2407,.0428,0;-.4317,1.2659,0;-.4332,-.2496,0;3.946,-.2376,0;5.2195,3.5515,0;6.5385,1.3024,0;7.8317,2.0739,0;8.2581,2.8277,0;6.9525,3.5663,0;1.3627,3.1865,0;.054,2.6241,0;-.9217,4.8838,0;.3861,5.4485,0;1.8142,6.2992,0;2.3219,5.4377,0;2.4988,6.1223,0;-2.0366,5.1584,0;-2.5314,4.2894,0;-2.7185,4.9713,0;3.7518,-1.5642,0;3.2536,-2.4313,0;3.9363,-2.2468,0;6.357,-.0187,0;5.8613,-.8872,0;6.5434,-.7008,0;1.3136,-1.7561,0;-1.6302,1.7136,0;-.8736,6.7978,0;-1.8957,3.1742,0;

Duplicates ChEBI191084

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191084.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191084.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191084.sdf

Formula	C₂₈H₂₈O₉
MW	508.52
InChIKey	OMDANBMKOUVKAG-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	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.25
logP	3.3978
PSA	138.82
MR	138.896
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.31281
PM7_Total_Energy_ev	-6472.84794
PM7_Electronic_Energy_ev	-63000.03668
PM7_Dipole_Debye	3.58252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.303
PM7_LUMO_Energy_ev	-1.325
PM7_COSMO_Area_square_ang	460.08
PM7_COSMO_Volue_cubic_ang	576.5
PM7_Electron_Affinity_ev	1.325
PM7_Ionization_Energy_ev	8.303
PM7_Energy_Gap_ev	6.978
PM7_Global_Hardness_ev	3.489
PM7_Global_Softness_ev	0.2866150759529951
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-0.87225
PM7_Electrophilicity_ev	3.3210942963599885
OPENEYE_Name	1-hydroxy-10,12-dimethoxy-4-[(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]-8-vinyl-naphtho[1,2-c]isochromen-6-one
SMILES	c1cc(c2c(c1C3C(C(C(C(O3)C)O)(C)O)O)c4c(cc2OC)c5c(cc(cc5OC)C=C)c(=O)o4)O
Canonical_SMILES	COc1cc2c(c3c1c(O)ccc3[C@@H]1O[C@H](C)[C@@H]([C@@]([C@H]1O)(C)O)O)oc(=O)c1c2c(OC)cc(c1)C=C
InChI	1/C28H28O9/c1-6-13-9-16-20(18(10-13)34-4)15-11-19(35-5)22-17(29)8-7-14(21(22)23(15)37-27(16)32)24-26(31)28(3,33)25(30)12(2)36-24/h6-12,24-26,29-31,33H,1H2,2-5H3
InChI_3D	1S/C28H28O9/c1-6-13-9-16-20(18(10-13)34-4)15-11-19(35-5)22-17(29)8-7-14(21(22)23(15)37-27(16)32)24-26(31)28(3,33)25(30)12(2)36-24/h6-12,24-26,29-31,33H,1H2,2-5H3/t12-,24+,25+,26+,28-/m1/s1
AuxInfo	1/0/N:18,25,26,28,27,19,1,2,4,5,3,23,11,12,8,10,14,16,15,9,6,7,13,20,22,21,17,24,32,34,33,29,35,37,36,31,30/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s3;s8;d4s9;s4d5;s1d6;s6d8;s2d7;d3s7;s5d9;s10;;s11d18;s12;s20;;s22;s21s22;s23;s24;;;d17;s13s17;s20s23;s14;s21;s22;s24;s15s27;s16s28;s1;s2;s3;s4;s5;s18;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;s33;s34;s35;/rC:.0014,1.016,0;;3.5115,.0098,0;5.2235,3.0515,0;6.1038,1.5495,0;1.7541,1.0205,0;1.755,.0051,0;3.5013,1.0306,0;4.3646,1.54,0;4.3609,2.5455,0;6.0953,2.5587,0;.8755,1.5228,0;2.6265,1.5291,0;.8777,-.5071,0;2.6335,-.4996,0;5.2358,1.0428,0;3.4803,3.0415,0;7.8273,2.5739,0;6.9569,3.0663,0;.8702,3.2728,0;-.1189,3.0933,0;-.4287,4.8004,0;.5604,4.9799,0;-.7633,3.858,0;2.068,5.8684,0;-2.284,4.7239,0;3.5027,-1.9978,0;6.1092,-.4529,0;3.4694,4.0414,0;2.6175,2.5304,0;1.2148,4.217,0;.88,-1.5071,0;-1.6317,2.2136,0;-.4391,6.5504,0;-1.403,3.0894,0;2.6356,-1.4996,0;5.2407,.0428,0;-.4317,1.2659,0;-.4332,-.2496,0;3.946,-.2376,0;5.2195,3.5515,0;6.5385,1.3024,0;7.8317,2.0739,0;8.2581,2.8277,0;6.9525,3.5663,0;1.3627,3.1865,0;.054,2.6241,0;-.9217,4.8838,0;.3861,5.4485,0;1.8142,6.2992,0;2.3219,5.4377,0;2.4988,6.1223,0;-2.0366,5.1584,0;-2.5314,4.2894,0;-2.7185,4.9713,0;3.7518,-1.5642,0;3.2536,-2.4313,0;3.9363,-2.2468,0;6.357,-.0187,0;5.8613,-.8872,0;6.5434,-.7008,0;1.3136,-1.7561,0;-1.6302,1.7136,0;-.8736,6.7978,0;-1.8957,3.1742,0;
Duplicates	ChEBI191084
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191084.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191084.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191084.sdf