CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105859 (6109)

Formula C₂₅H₃₀O₇

MW 442.51

InChIKey WNKWNLLPIAKZAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 4.5824

PSA 80.29

MR 122.062

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.20557

PM7_Total_Energy_ev -5541.73058

PM7_Electronic_Energy_ev -49867.83487

PM7_Dipole_Debye 2.03926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 442.94

PM7_COSMO_Volue_cubic_ang 546.56

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -4.413

PM7_Electronigativity_ev 4.413

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 2.4490152162977865

OPENEYE_Name methyl 5-[(~{E})-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-3-methyl-benzoate

SMILES c1cc(c(cc1C(=CCCCC(=O)OC)c2cc(c(c(c2)C)OC)C(=O)OC)OC)OC

Canonical_SMILES COC(=O)CCC/C=C(c1cc(C)c(c(c1)C(=O)OC)OC)/c1ccc(c(c1)OC)OC

InChI 1/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3

InChI_3D 1S/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3/b19-9-

AuxInfo 1/0/N:17,18,19,22,20,21,23,25,13,24,1,2,4,3,5,9,6,7,14,8,10,11,16,12,15,27,26,28,29,32,30,31/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4;s3;d4;s2;s5d10;d8s9;;s6s7w13;s8;;s9;;;;;;s13;s16;s23s24;d15;d16;s10s18;s11s19;s12s20;s15s21;s16s22;s1;s2;s3;s4;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,.4975,0;3.2482,1.8691,0;4.1135,.3653,0;.8675,1.5027,0;.8675,.4975,0;3.2496,.869,0;4.1194,2.3704,0;4.9847,.8666,0;-.8675,1.5027,0;0,2.0104,0;4.9921,1.8717,0;1.7313,-1.0038,0;1.7328,-.0038,0;4.1168,4.1204,0;5.1925,-3.0088,0;5.8486,.3628,0;-2.3886,3.3732,0;.866,3.5104,0;5.8603,3.3705,0;4.9806,5.6217,0;6.9246,-3.0113,0;2.5966,-1.505,0;4.3272,-2.5075,0;3.4619,-2.0063,0;3.25,4.6191,0;5.1911,-4.0088,0;-2.3856,2.3732,0;0,3.0104,0;5.8589,2.3705,0;4.9821,4.6217,0;6.0593,-2.51,0;0,-.5,0;-1.3001,.2469,0;2.8151,2.1191,0;4.112,-.1347,0;1.3012,1.7514,0;1.298,-1.2531,0;6.1005,.7947,0;6.2805,.1109,0;5.5966,-.0691,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.3603,3.3712,0;6.3603,3.3697,0;5.8611,3.8705,0;5.4806,5.6225,0;4.4806,5.621,0;4.9798,6.1217,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.3572,-3.2619,0;2.8473,-1.0724,0;2.346,-1.9377,0;4.0766,-2.9402,0;4.5779,-2.0749,0;3.7126,-1.5736,0;3.2113,-2.4389,0;

Duplicates CHEMBL105859

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105859.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105859.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105859.sdf

Formula	C₂₅H₃₀O₇
MW	442.51
InChIKey	WNKWNLLPIAKZAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	4.5824
PSA	80.29
MR	122.062
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.20557
PM7_Total_Energy_ev	-5541.73058
PM7_Electronic_Energy_ev	-49867.83487
PM7_Dipole_Debye	2.03926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	442.94
PM7_COSMO_Volue_cubic_ang	546.56
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-4.413
PM7_Electronigativity_ev	4.413
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	2.4490152162977865
OPENEYE_Name	methyl 5-[(~{E})-1-(3,4-dimethoxyphenyl)-6-methoxy-6-oxo-hex-1-enyl]-2-methoxy-3-methyl-benzoate
SMILES	c1cc(c(cc1C(=CCCCC(=O)OC)c2cc(c(c(c2)C)OC)C(=O)OC)OC)OC
Canonical_SMILES	COC(=O)CCC/C=C(c1cc(C)c(c(c1)C(=O)OC)OC)/c1ccc(c(c1)OC)OC
InChI	1/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3
InChI_3D	1S/C25H30O7/c1-16-13-18(14-20(24(16)31-5)25(27)32-6)19(9-7-8-10-23(26)30-4)17-11-12-21(28-2)22(15-17)29-3/h9,11-15H,7-8,10H2,1-6H3/b19-9-
AuxInfo	1/0/N:17,18,19,22,20,21,23,25,13,24,1,2,4,3,5,9,6,7,14,8,10,11,16,12,15,27,26,28,29,32,30,31/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4;s3;d4;s2;s5d10;d8s9;;s6s7w13;s8;;s9;;;;;;s13;s16;s23s24;d15;d16;s10s18;s11s19;s12s20;s15s21;s16s22;s1;s2;s3;s4;s5;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;-.8675,.4975,0;3.2482,1.8691,0;4.1135,.3653,0;.8675,1.5027,0;.8675,.4975,0;3.2496,.869,0;4.1194,2.3704,0;4.9847,.8666,0;-.8675,1.5027,0;0,2.0104,0;4.9921,1.8717,0;1.7313,-1.0038,0;1.7328,-.0038,0;4.1168,4.1204,0;5.1925,-3.0088,0;5.8486,.3628,0;-2.3886,3.3732,0;.866,3.5104,0;5.8603,3.3705,0;4.9806,5.6217,0;6.9246,-3.0113,0;2.5966,-1.505,0;4.3272,-2.5075,0;3.4619,-2.0063,0;3.25,4.6191,0;5.1911,-4.0088,0;-2.3856,2.3732,0;0,3.0104,0;5.8589,2.3705,0;4.9821,4.6217,0;6.0593,-2.51,0;0,-.5,0;-1.3001,.2469,0;2.8151,2.1191,0;4.112,-.1347,0;1.3012,1.7514,0;1.298,-1.2531,0;6.1005,.7947,0;6.2805,.1109,0;5.5966,-.0691,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.3603,3.3712,0;6.3603,3.3697,0;5.8611,3.8705,0;5.4806,5.6225,0;4.4806,5.621,0;4.9798,6.1217,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.3572,-3.2619,0;2.8473,-1.0724,0;2.346,-1.9377,0;4.0766,-2.9402,0;4.5779,-2.0749,0;3.7126,-1.5736,0;3.2113,-2.4389,0;
Duplicates	CHEMBL105859
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105859.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105859.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105859.sdf