CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188241 (2530204)

Formula C₂₆H₃₀O₅

MW 422.52

InChIKey FMBXPGFWTBVRHT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 5.5277

PSA 64.99

MR 123.972

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.4141

PM7_Total_Energy_ev -5074.32636

PM7_Electronic_Energy_ev -45342.14214

PM7_Dipole_Debye 2.95957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.799

PM7_LUMO_Energy_ev -0.524

PM7_COSMO_Area_square_ang 441.73

PM7_COSMO_Volue_cubic_ang 529.56

PM7_Electron_Affinity_ev 0.524

PM7_Ionization_Energy_ev 8.799

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 2.6259313897280965

OPENEYE_Name 1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2-(4-methoxyphenyl)ethanone

SMILES c1cc(ccc1CC(=O)c2c(c3c(c(c2OC)CC=C(C)C)OC(C=C3)(C)C)O)OC

Canonical_SMILES COc1c(C(=O)Cc2ccc(cc2)OC)c(O)c2c(c1CC=C(C)C)OC(C=C2)(C)C

InChI 1/C26H30O5/c1-16(2)7-12-20-24-19(13-14-26(3,4)31-24)23(28)22(25(20)30-6)21(27)15-17-8-10-18(29-5)11-9-17/h7-11,13-14,28H,12,15H2,1-6H3

InChI_3D 1S/C26H30O5/c1-16(2)7-12-20-24-19(13-14-26(3,4)31-24)23(28)22(25(20)30-6)21(27)15-17-8-10-18(29-5)11-9-17/h7-11,13-14,28H,12,15H2,1-6H3

AuxInfo 1/0/N:19,20,21,22,23,24,15,1,2,3,4,25,13,14,26,17,7,10,5,8,16,6,11,9,12,18,27,29,30,31,28/E:(1,2)(3,4)(8,9)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s5;d13;;s6;d15;s14;s17;s17;s18;s18;;;s8s15;s7s16;d16;s9s18;s11;s10s23;s12s24;s1;s2;s3;s4;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:-2.3782,-3.3759,0;-.6432,-3.3734,0;-2.3767,-4.3811,0;-.6417,-4.3786,0;1.736,-.0012,0;;-1.5114,-2.8772,0;.868,1.5138,0;1.7374,1.0057,0;-1.5085,-4.8876,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;-1.5143,-.8772,0;.0011,4.0135,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.0803,2.6463,0;5.2002,.6961,0;-2.3723,-6.3888,0;-1.732,1.0005,0;.8676,2.5138,0;-1.5128,-1.8772,0;-2.381,-.3784,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.507,-5.8876,0;-.8675,1.5031,0;-2.8112,-3.1259,0;-.2109,-3.1222,0;-2.8101,-4.6305,0;-.2076,-4.6267,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.623,-5.9562,0;-2.1217,-6.8215,0;-2.805,-6.6395,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3676,2.5136,0;1.3676,2.514,0;-2.0128,-1.8779,0;-1.0128,-1.8765,0;1.3004,-1.748,0;

Duplicates CHEMBL5188241

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188241.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188241.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188241.sdf

Formula	C₂₆H₃₀O₅
MW	422.52
InChIKey	FMBXPGFWTBVRHT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	5.5277
PSA	64.99
MR	123.972
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.4141
PM7_Total_Energy_ev	-5074.32636
PM7_Electronic_Energy_ev	-45342.14214
PM7_Dipole_Debye	2.95957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.799
PM7_LUMO_Energy_ev	-0.524
PM7_COSMO_Area_square_ang	441.73
PM7_COSMO_Volue_cubic_ang	529.56
PM7_Electron_Affinity_ev	0.524
PM7_Ionization_Energy_ev	8.799
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	2.6259313897280965
OPENEYE_Name	1-[5-hydroxy-7-methoxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2-(4-methoxyphenyl)ethanone
SMILES	c1cc(ccc1CC(=O)c2c(c3c(c(c2OC)CC=C(C)C)OC(C=C3)(C)C)O)OC
Canonical_SMILES	COc1c(C(=O)Cc2ccc(cc2)OC)c(O)c2c(c1CC=C(C)C)OC(C=C2)(C)C
InChI	1/C26H30O5/c1-16(2)7-12-20-24-19(13-14-26(3,4)31-24)23(28)22(25(20)30-6)21(27)15-17-8-10-18(29-5)11-9-17/h7-11,13-14,28H,12,15H2,1-6H3
InChI_3D	1S/C26H30O5/c1-16(2)7-12-20-24-19(13-14-26(3,4)31-24)23(28)22(25(20)30-6)21(27)15-17-8-10-18(29-5)11-9-17/h7-11,13-14,28H,12,15H2,1-6H3
AuxInfo	1/0/N:19,20,21,22,23,24,15,1,2,3,4,25,13,14,26,17,7,10,5,8,16,6,11,9,12,18,27,29,30,31,28/E:(1,2)(3,4)(8,9)(10,11)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;d5s8;s3d4;s5d6;s6d8;s5;d13;;s6;d15;s14;s17;s17;s18;s18;;;s8s15;s7s16;d16;s9s18;s11;s10s23;s12s24;s1;s2;s3;s4;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:-2.3782,-3.3759,0;-.6432,-3.3734,0;-2.3767,-4.3811,0;-.6417,-4.3786,0;1.736,-.0012,0;;-1.5114,-2.8772,0;.868,1.5138,0;1.7374,1.0057,0;-1.5085,-4.8876,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;-1.5143,-.8772,0;.0011,4.0135,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.0803,2.6463,0;5.2002,.6961,0;-2.3723,-6.3888,0;-1.732,1.0005,0;.8676,2.5138,0;-1.5128,-1.8772,0;-2.381,-.3784,0;2.6052,1.5109,0;.8675,-1.4978,0;-1.507,-5.8876,0;-.8675,1.5031,0;-2.8112,-3.1259,0;-.2109,-3.1222,0;-2.8101,-4.6305,0;-.2076,-4.6267,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;.5007,5.0137,0;.0006,5.5135,0;-.4993,5.0133,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;-2.623,-5.9562,0;-2.1217,-6.8215,0;-2.805,-6.6395,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;.3676,2.5136,0;1.3676,2.514,0;-2.0128,-1.8779,0;-1.0128,-1.8765,0;1.3004,-1.748,0;
Duplicates	CHEMBL5188241
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188241.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188241.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188241.sdf