CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191469 (2533799)

Formula C₂₁H₂₆O₄

MW 342.43

InChIKey KAYQLNNXMUNNSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.54

logP 4.3241

PSA 55.76

MR 99.944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.1744

PM7_Total_Energy_ev -4111.4147

PM7_Electronic_Energy_ev -34112.82312

PM7_Dipole_Debye 1.98109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 351.32

PM7_COSMO_Volue_cubic_ang 450.83

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.668

PM7_Global_Hardness_ev 4.334

PM7_Global_Softness_ev 0.23073373327180433

PM7_Chemical_Potential_ev -4.321

PM7_Electronigativity_ev 4.321

PM7_Back_Donation_Energy_ev -1.0835

PM7_Electrophilicity_ev 2.1540194970004616

OPENEYE_Name 7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one

SMILES c1cc(cc(c1)O)CCC(=O)CCCCc2ccc(cc2OC)OC

Canonical_SMILES COc1cc(OC)ccc1CCCCC(=O)CCc1cccc(c1)O

InChI 1/C21H26O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,23H,3-4,7-8,10,12H2,1-2H3

InChI_3D 1S/C21H26O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,23H,3-4,7-8,10,12H2,1-2H3

AuxInfo 1/0/N:14,15,20,21,1,2,17,19,4,16,3,18,5,6,7,8,9,13,10,11,12,22,23,24,25/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;;;;s8;s9;s13s16;s13;s17;s19s20;d13;s10;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-.8675,.4975,0;;4.3274,-6.5076,0;-.8675,1.5027,0;4.326,-7.5076,0;.8675,1.5027,0;2.5909,-7.5101,0;.8675,.4975,0;3.4561,-6.0063,0;0,2.0104,0;3.4622,-8.0114,0;2.5835,-6.505,0;3.4634,-1.0063,0;2.6006,-9.514,0;.8514,-6.5076,0;1.7328,-.0038,0;3.4576,-5.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;3.459,-4.0063,0;3.4605,-3.0063,0;4.3301,-.5075,0;0,3.0104,0;3.4651,-9.0114,0;1.7167,-6.0063,0;-1.3001,.2469,0;0,-.5,0;4.7604,-6.2575,0;-1.3012,1.7514,0;4.7594,-7.7569,0;1.3012,1.7514,0;2.159,-7.762,0;2.3493,-9.0817,0;2.8519,-9.9462,0;2.1683,-9.7652,0;1.1021,-6.9402,0;.6008,-6.075,0;.4188,-6.7582,0;1.4822,-.4364,0;1.9834,.4289,0;3.9576,-5.007,0;2.9576,-5.0055,0;2.8487,-.0724,0;2.3475,-.9377,0;2.9619,-2.0055,0;3.9619,-2.007,0;3.959,-4.007,0;2.959,-4.0055,0;2.9605,-3.0055,0;3.9605,-3.007,0;-.433,3.2604,0;

Duplicates CHEMBL5191469

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191469.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191469.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191469.sdf

Formula	C₂₁H₂₆O₄
MW	342.43
InChIKey	KAYQLNNXMUNNSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.54
logP	4.3241
PSA	55.76
MR	99.944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.1744
PM7_Total_Energy_ev	-4111.4147
PM7_Electronic_Energy_ev	-34112.82312
PM7_Dipole_Debye	1.98109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	351.32
PM7_COSMO_Volue_cubic_ang	450.83
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.668
PM7_Global_Hardness_ev	4.334
PM7_Global_Softness_ev	0.23073373327180433
PM7_Chemical_Potential_ev	-4.321
PM7_Electronigativity_ev	4.321
PM7_Back_Donation_Energy_ev	-1.0835
PM7_Electrophilicity_ev	2.1540194970004616
OPENEYE_Name	7-(2,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)heptan-3-one
SMILES	c1cc(cc(c1)O)CCC(=O)CCCCc2ccc(cc2OC)OC
Canonical_SMILES	COc1cc(OC)ccc1CCCCC(=O)CCc1cccc(c1)O
InChI	1/C21H26O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,23H,3-4,7-8,10,12H2,1-2H3
InChI_3D	1S/C21H26O4/c1-24-20-13-11-17(21(15-20)25-2)7-3-4-8-18(22)12-10-16-6-5-9-19(23)14-16/h5-6,9,11,13-15,23H,3-4,7-8,10,12H2,1-2H3
AuxInfo	1/0/N:14,15,20,21,1,2,17,19,4,16,3,18,5,6,7,8,9,13,10,11,12,22,23,24,25/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s5d7;s7d9;;;;s8;s9;s13s16;s13;s17;s19s20;d13;s10;s11s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;/rC:-.8675,.4975,0;;4.3274,-6.5076,0;-.8675,1.5027,0;4.326,-7.5076,0;.8675,1.5027,0;2.5909,-7.5101,0;.8675,.4975,0;3.4561,-6.0063,0;0,2.0104,0;3.4622,-8.0114,0;2.5835,-6.505,0;3.4634,-1.0063,0;2.6006,-9.514,0;.8514,-6.5076,0;1.7328,-.0038,0;3.4576,-5.0063,0;2.5981,-.505,0;3.4619,-2.0063,0;3.459,-4.0063,0;3.4605,-3.0063,0;4.3301,-.5075,0;0,3.0104,0;3.4651,-9.0114,0;1.7167,-6.0063,0;-1.3001,.2469,0;0,-.5,0;4.7604,-6.2575,0;-1.3012,1.7514,0;4.7594,-7.7569,0;1.3012,1.7514,0;2.159,-7.762,0;2.3493,-9.0817,0;2.8519,-9.9462,0;2.1683,-9.7652,0;1.1021,-6.9402,0;.6008,-6.075,0;.4188,-6.7582,0;1.4822,-.4364,0;1.9834,.4289,0;3.9576,-5.007,0;2.9576,-5.0055,0;2.8487,-.0724,0;2.3475,-.9377,0;2.9619,-2.0055,0;3.9619,-2.007,0;3.959,-4.007,0;2.959,-4.0055,0;2.9605,-3.0055,0;3.9605,-3.007,0;-.433,3.2604,0;
Duplicates	CHEMBL5191469
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191469.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191469.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191469.sdf