CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192331 (2534705)

Formula C₂₆H₂₆O₁₀

MW 498.49

InChIKey VUNARZZUMRROHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.48

logP 1.857

PSA 159.05

MR 130.088

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -324.47631

PM7_Total_Energy_ev -6495.5577

PM7_Electronic_Energy_ev -60223.85131

PM7_Dipole_Debye 5.11421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.346

PM7_LUMO_Energy_ev -1.316

PM7_COSMO_Area_square_ang 450.61

PM7_COSMO_Volue_cubic_ang 559.01

PM7_Electron_Affinity_ev 1.316

PM7_Ionization_Energy_ev 8.346

PM7_Energy_Gap_ev 7.03

PM7_Global_Hardness_ev 3.515

PM7_Global_Softness_ev 0.2844950213371266

PM7_Chemical_Potential_ev -4.831

PM7_Electronigativity_ev 4.831

PM7_Back_Donation_Energy_ev -0.87875

PM7_Electrophilicity_ev 3.3198522048364154

OPENEYE_Name 4-[(2~{R},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-[(1~{R})-1-hydroxyethyl]tetrahydrofuran-2-yl]-1-hydroxy-8-(hydroxymethyl)-10,12-dimethoxy-naphtho[1,2-c]isochromen-6-one

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

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

InChI 1/C26H26O10/c1-10(28)23-21(30)22(31)25(35-23)12-4-5-15(29)20-17(34-3)8-13-18-14(26(32)36-24(13)19(12)20)6-11(9-27)7-16(18)33-2/h4-8,10,21-23,25,27-31H,9H2,1-3H3

InChI_3D 1S/C26H26O10/c1-10(28)23-21(30)22(31)25(35-23)12-4-5-15(29)20-17(34-3)8-13-18-14(26(32)36-24(13)19(12)20)6-11(9-27)7-16(18)33-2/h4-8,10,21-23,25,27-31H,9H2,1-3H3/t10-,21-,22-,23+,25-/m1/s1

AuxInfo 1/0/N:22,24,23,1,2,4,5,3,25,26,12,11,8,10,14,16,15,9,6,7,20,19,21,13,18,17,33,34,30,32,31,27,36,35,29,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s3;s8;d4s9;s1d6;s4d5;s6d8;s2d7;d3s7;s5d9;s10;s11;s18;s19;s20;;;;s12;s21s22;d17;s13s17;s18s21;s14;s19;s20;s25;s26;s15s23;s16s24;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;/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;.8755,1.5228,0;6.0953,2.5587,0;2.6265,1.5291,0;.8777,-.5071,0;2.6335,-.4996,0;5.2358,1.0428,0;3.4803,3.0415,0;.8702,3.2728,0;-.1237,3.1632,0;-.5333,4.0772,0;.2077,4.7509,0;1.8164,6.9814,0;3.5027,-1.9978,0;6.1092,-.4529,0;6.9569,3.0663,0;1.2314,6.1703,0;3.4694,4.0414,0;2.6175,2.5304,0;1.0792,4.2511,0;.88,-1.5071,0;-1.7863,2.6169,0;-1.5677,5.4888,0;7.8185,3.5738,0;.4203,6.7553,0;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;1.3675,3.221,0;-.0177,2.6746,0;-.9655,3.8258,0;-.1652,5.084,0;1.4108,7.2739,0;2.2219,6.6889,0;2.1088,7.3869,0;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;6.7031,3.4971,0;7.2107,2.6355,0;1.6369,5.8778,0;1.3136,-1.7561,0;-2.159,2.9503,0;-2.0647,5.4345,0;7.8141,4.0738,0;-.0357,6.5503,0;

Duplicates CHEMBL5192331

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192331.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192331.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192331.sdf

Formula	C₂₆H₂₆O₁₀
MW	498.49
InChIKey	VUNARZZUMRROHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.48
logP	1.857
PSA	159.05
MR	130.088
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-324.47631
PM7_Total_Energy_ev	-6495.5577
PM7_Electronic_Energy_ev	-60223.85131
PM7_Dipole_Debye	5.11421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.346
PM7_LUMO_Energy_ev	-1.316
PM7_COSMO_Area_square_ang	450.61
PM7_COSMO_Volue_cubic_ang	559.01
PM7_Electron_Affinity_ev	1.316
PM7_Ionization_Energy_ev	8.346
PM7_Energy_Gap_ev	7.03
PM7_Global_Hardness_ev	3.515
PM7_Global_Softness_ev	0.2844950213371266
PM7_Chemical_Potential_ev	-4.831
PM7_Electronigativity_ev	4.831
PM7_Back_Donation_Energy_ev	-0.87875
PM7_Electrophilicity_ev	3.3198522048364154
OPENEYE_Name	4-[(2~{R},3~{R},4~{R},5~{S})-3,4-dihydroxy-5-[(1~{R})-1-hydroxyethyl]tetrahydrofuran-2-yl]-1-hydroxy-8-(hydroxymethyl)-10,12-dimethoxy-naphtho[1,2-c]isochromen-6-one
SMILES	c1cc(c2c(c1C3C(C(C(O3)C(C)O)O)O)c4c(cc2OC)c5c(cc(cc5OC)CO)c(=O)o4)O
Canonical_SMILES	COc1cc2c(c3c1c(O)ccc3[C@H]1O[C@H]([C@@H]([C@H]1O)O)[C@H](O)C)oc(=O)c1c2c(OC)cc(c1)CO
InChI	1/C26H26O10/c1-10(28)23-21(30)22(31)25(35-23)12-4-5-15(29)20-17(34-3)8-13-18-14(26(32)36-24(13)19(12)20)6-11(9-27)7-16(18)33-2/h4-8,10,21-23,25,27-31H,9H2,1-3H3
InChI_3D	1S/C26H26O10/c1-10(28)23-21(30)22(31)25(35-23)12-4-5-15(29)20-17(34-3)8-13-18-14(26(32)36-24(13)19(12)20)6-11(9-27)7-16(18)33-2/h4-8,10,21-23,25,27-31H,9H2,1-3H3/t10-,21-,22-,23+,25-/m1/s1
AuxInfo	1/0/N:22,24,23,1,2,4,5,3,25,26,12,11,8,10,14,16,15,9,6,7,20,19,21,13,18,17,33,34,30,32,31,27,36,35,29,28/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s6;s3;s8;d4s9;s1d6;s4d5;s6d8;s2d7;d3s7;s5d9;s10;s11;s18;s19;s20;;;;s12;s21s22;d17;s13s17;s18s21;s14;s19;s20;s25;s26;s15s23;s16s24;s1;s2;s3;s4;s5;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s30;s31;s32;s33;s34;/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;.8755,1.5228,0;6.0953,2.5587,0;2.6265,1.5291,0;.8777,-.5071,0;2.6335,-.4996,0;5.2358,1.0428,0;3.4803,3.0415,0;.8702,3.2728,0;-.1237,3.1632,0;-.5333,4.0772,0;.2077,4.7509,0;1.8164,6.9814,0;3.5027,-1.9978,0;6.1092,-.4529,0;6.9569,3.0663,0;1.2314,6.1703,0;3.4694,4.0414,0;2.6175,2.5304,0;1.0792,4.2511,0;.88,-1.5071,0;-1.7863,2.6169,0;-1.5677,5.4888,0;7.8185,3.5738,0;.4203,6.7553,0;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;1.3675,3.221,0;-.0177,2.6746,0;-.9655,3.8258,0;-.1652,5.084,0;1.4108,7.2739,0;2.2219,6.6889,0;2.1088,7.3869,0;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;6.7031,3.4971,0;7.2107,2.6355,0;1.6369,5.8778,0;1.3136,-1.7561,0;-2.159,2.9503,0;-2.0647,5.4345,0;7.8141,4.0738,0;-.0357,6.5503,0;
Duplicates	CHEMBL5192331
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192331.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192331.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192331.sdf