CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199900 (2542893)

Formula C₃₁H₂₂O₁₀

MW 554.51

InChIKey VEKIEFILRHNUTK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.34

logP 5.7952

PSA 166.89

MR 148.576

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.20373

PM7_Total_Energy_ev -7056.69441

PM7_Electronic_Energy_ev -65640.91356

PM7_Dipole_Debye 5.05217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 491.66

PM7_COSMO_Volue_cubic_ang 606.46

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.846

PM7_Global_Hardness_ev 3.923

PM7_Global_Softness_ev 0.2549069589599796

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -0.98075

PM7_Electrophilicity_ev 3.4410420596482285

OPENEYE_Name 2-[3-[4-[(2~{R})-5,7-dihydroxy-6-methyl-4-oxo-chroman-2-yl]phenoxy]-4-hydroxy-phenyl]-5,7-dihydroxy-chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)Oc4ccc(cc4)C5CC(=O)c6c(cc(c(c6O)C)O)O5)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(c(c2O)C)O)O

InChI 1/C31H22O10/c1-14-20(34)11-28-30(31(14)38)23(37)13-24(40-28)15-2-5-18(6-3-15)39-26-8-16(4-7-19(26)33)25-12-22(36)29-21(35)9-17(32)10-27(29)41-25/h2-12,24,32-35,38H,13H2,1H3

InChI_3D 1S/C31H22O10/c1-14-20(34)11-28-30(31(14)38)23(37)13-24(40-28)15-2-5-18(6-3-15)39-26-8-16(4-7-19(26)33)25-12-22(36)29-21(35)9-17(32)10-27(29)41-25/h2-12,24,32-35,38H,13H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:31,2,3,1,5,6,4,7,10,8,9,25,29,15,14,11,21,18,19,22,23,27,28,30,26,20,16,17,12,13,24,37,36,38,39,32,33,40,41,35,34/E:(2,3)(5,6)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;;;s2d3;;d8s12;d9s13;s5d6;s4;s7d19;s8d10;s9d15;s10d12;d13s15;;s11d25;s12s25;s13;s28;s14s29;s15;d27;d28;s16s26;s17s30;s19;s21;s22;s23;s24;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s29;s29;s30;s31;s31;s31;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;6.7336,-1.8938,0;8.4686,-1.8953,0;5.2134,3.0032,0;6.7345,-.8886,0;8.4695,-.8901,0;5.2147,.998,0;.868,1.5138,0;7.5525,-6.8005,0;;4.3446,1.5014,0;1.736,-.0012,0;8.8925,-5.6811,0;7.6007,-2.3921,0;9.1947,-7.3906,0;1.7374,1.0057,0;7.9009,-5.8557,0;7.6024,-.3817,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;8.2045,-7.5664,0;.868,-.4978,0;9.5332,-6.449,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2354,-4.7402,0;8.5908,-3.9674,0;7.5991,-4.1421,0;9.8394,-8.1551,0;2.5998,-1.5032,0;10.2205,-4.5681,0;2.6052,1.5109,0;7.2518,-5.0895,0;6.9485,3.0016,0;-.8675,1.5031,0;7.8663,-8.5075,0;.8675,-1.4978,0;10.5179,-6.2748,0;7.6033,.6183,0;3.9156,2.7518,0;6.3007,-2.1441,0;8.901,-2.1464,0;5.2131,3.5032,0;6.301,-.6395,0;8.9035,-.6418,0;5.2128,.498,0;.8678,2.0138,0;7.0602,-6.8881,0;-.4327,-.2506,0;3.9084,-.2548,0;8.4204,-3.4974,0;9.0244,-3.7183,0;7.1068,-4.0545,0;10.2216,-7.8327,0;9.4572,-8.4774,0;10.1618,-8.5373,0;6.9475,3.5016,0;-1.2998,1.2518,0;8.1893,-8.8892,0;1.3004,-1.748,0;10.6886,-5.8049,0;

Duplicates CHEMBL5199900

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.sdf

Formula	C₃₁H₂₂O₁₀
MW	554.51
InChIKey	VEKIEFILRHNUTK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.34
logP	5.7952
PSA	166.89
MR	148.576
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.20373
PM7_Total_Energy_ev	-7056.69441
PM7_Electronic_Energy_ev	-65640.91356
PM7_Dipole_Debye	5.05217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	491.66
PM7_COSMO_Volue_cubic_ang	606.46
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.846
PM7_Global_Hardness_ev	3.923
PM7_Global_Softness_ev	0.2549069589599796
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-0.98075
PM7_Electrophilicity_ev	3.4410420596482285
OPENEYE_Name	2-[3-[4-[(2~{R})-5,7-dihydroxy-6-methyl-4-oxo-chroman-2-yl]phenoxy]-4-hydroxy-phenyl]-5,7-dihydroxy-chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3c(o2)cc(cc3O)O)Oc4ccc(cc4)C5CC(=O)c6c(cc(c(c6O)C)O)O5)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)Oc1ccc(cc1)[C@H]1CC(=O)c2c(O1)cc(c(c2O)C)O)O
InChI	1/C31H22O10/c1-14-20(34)11-28-30(31(14)38)23(37)13-24(40-28)15-2-5-18(6-3-15)39-26-8-16(4-7-19(26)33)25-12-22(36)29-21(35)9-17(32)10-27(29)41-25/h2-12,24,32-35,38H,13H2,1H3
InChI_3D	1S/C31H22O10/c1-14-20(34)11-28-30(31(14)38)23(37)13-24(40-28)15-2-5-18(6-3-15)39-26-8-16(4-7-19(26)33)25-12-22(36)29-21(35)9-17(32)10-27(29)41-25/h2-12,24,32-35,38H,13H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:31,2,3,1,5,6,4,7,10,8,9,25,29,15,14,11,21,18,19,22,23,27,28,30,26,20,16,17,12,13,24,37,36,38,39,32,33,40,41,35,34/E:(2,3)(5,6)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;;s1d7;;;s2d3;;d8s12;d9s13;s5d6;s4;s7d19;s8d10;s9d15;s10d12;d13s15;;s11d25;s12s25;s13;s28;s14s29;s15;d27;d28;s16s26;s17s30;s19;s21;s22;s23;s24;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s29;s29;s30;s31;s31;s31;s36;s37;s38;s39;s40;/rC:4.3484,2.5014,0;6.7336,-1.8938,0;8.4686,-1.8953,0;5.2134,3.0032,0;6.7345,-.8886,0;8.4695,-.8901,0;5.2147,.998,0;.868,1.5138,0;7.5525,-6.8005,0;;4.3446,1.5014,0;1.736,-.0012,0;8.8925,-5.6811,0;7.6007,-2.3921,0;9.1947,-7.3906,0;1.7374,1.0057,0;7.9009,-5.8557,0;7.6024,-.3817,0;6.0835,2.4998,0;6.0885,1.4947,0;0,1.0057,0;8.2045,-7.5664,0;.868,-.4978,0;9.5332,-6.449,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;9.2354,-4.7402,0;8.5908,-3.9674,0;7.5991,-4.1421,0;9.8394,-8.1551,0;2.5998,-1.5032,0;10.2205,-4.5681,0;2.6052,1.5109,0;7.2518,-5.0895,0;6.9485,3.0016,0;-.8675,1.5031,0;7.8663,-8.5075,0;.8675,-1.4978,0;10.5179,-6.2748,0;7.6033,.6183,0;3.9156,2.7518,0;6.3007,-2.1441,0;8.901,-2.1464,0;5.2131,3.5032,0;6.301,-.6395,0;8.9035,-.6418,0;5.2128,.498,0;.8678,2.0138,0;7.0602,-6.8881,0;-.4327,-.2506,0;3.9084,-.2548,0;8.4204,-3.4974,0;9.0244,-3.7183,0;7.1068,-4.0545,0;10.2216,-7.8327,0;9.4572,-8.4774,0;10.1618,-8.5373,0;6.9475,3.5016,0;-1.2998,1.2518,0;8.1893,-8.8892,0;1.3004,-1.748,0;10.6886,-5.8049,0;
Duplicates	CHEMBL5199900
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199900.sdf