CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195742 (2538473)

Formula C₂₄H₃₀O₅

MW 398.5

InChIKey MNKZDYGBWDHRMX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 8

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 1

XLogP3 0

XLogP 5.52

logP 5.6782

PSA 64.99

MR 116.709

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.91487

PM7_Total_Energy_ev -4829.08546

PM7_Electronic_Energy_ev -35872.03923

PM7_Dipole_Debye 3.05088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.631

PM7_LUMO_Energy_ev -0.35

PM7_COSMO_Area_square_ang 476.33

PM7_COSMO_Volue_cubic_ang 507.35

PM7_Electron_Affinity_ev 0.35

PM7_Ionization_Energy_ev 8.631

PM7_Energy_Gap_ev 8.281

PM7_Global_Hardness_ev 4.1405

PM7_Global_Softness_ev 0.24151672503320856

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.035125

PM7_Electrophilicity_ev 2.435042899408284

OPENEYE_Name 8-[3-methoxy-5-[(~{E})-2-(4-methoxyphenyl)vinyl]phenoxy]octanoic acid

SMILES c1cc(ccc1C=Cc2cc(cc(c2)OCCCCCCCC(=O)O)OC)OC

Canonical_SMILES COc1cc(OCCCCCCCC(=O)O)cc(c1)/C=C/c1ccc(cc1)OC

InChI 1/C24H30O5/c1-27-21-13-11-19(12-14-21)9-10-20-16-22(28-2)18-23(17-20)29-15-7-5-3-4-6-8-24(25)26/h9-14,16-18H,3-8,15H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C24H30O5/c1-27-21-13-11-19(12-14-21)9-10-20-16-22(28-2)18-23(17-20)29-15-7-5-3-4-6-8-24(25)26/h9-14,16-18H,3-8,15H2,1-2H3,(H,25,26)/b10-9+

AuxInfo 1/1/N:16,17,21,20,22,19,23,18,13,14,1,2,3,4,24,5,6,7,8,9,10,11,12,15,25,26,27,28,29/E:(11,12)(13,14)(25,26)/F:16,17,21,20,22,19,23,18,13,14,1,2,3,4,24,5,6,7,8,9,10,11,12,15,26,25,27,28,29/E:(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;s15;s18;s19;s20;s21;s22;s23;d15;s15;s10s16;s11s17;s12s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;.8661,-4.5052,0;;.866,-2.5,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;9.5396,-.5203,0;-.866,3.5104,0;-.874,-5.4988,0;8.6728,-1.0191,0;7.8061,-1.5178,0;6.9393,-2.0165,0;6.0726,-2.5153,0;5.2058,-3.014,0;4.3391,-3.5128,0;3.4723,-4.0115,0;10.4049,-1.0216,0;9.541,.4797,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.374,-5.5002,0;-1.374,-5.4973,0;-.8755,-5.9988,0;8.9222,-1.4524,0;8.4235,-.5857,0;8.0555,-1.9512,0;7.5567,-1.0844,0;7.1887,-2.4499,0;6.69,-1.5832,0;6.322,-2.9487,0;5.8232,-2.0819,0;5.4552,-3.4474,0;4.9565,-2.5807,0;4.5885,-3.9461,0;4.0897,-3.0794,0;3.7217,-4.4449,0;3.223,-3.5781,0;9.9744,.7291,0;

Duplicates CHEMBL5195742

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195742.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195742.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195742.sdf

Formula	C₂₄H₃₀O₅
MW	398.5
InChIKey	MNKZDYGBWDHRMX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	8
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	1
XLogP3	0
XLogP	5.52
logP	5.6782
PSA	64.99
MR	116.709
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.91487
PM7_Total_Energy_ev	-4829.08546
PM7_Electronic_Energy_ev	-35872.03923
PM7_Dipole_Debye	3.05088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.631
PM7_LUMO_Energy_ev	-0.35
PM7_COSMO_Area_square_ang	476.33
PM7_COSMO_Volue_cubic_ang	507.35
PM7_Electron_Affinity_ev	0.35
PM7_Ionization_Energy_ev	8.631
PM7_Energy_Gap_ev	8.281
PM7_Global_Hardness_ev	4.1405
PM7_Global_Softness_ev	0.24151672503320856
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.035125
PM7_Electrophilicity_ev	2.435042899408284
OPENEYE_Name	8-[3-methoxy-5-[(~{E})-2-(4-methoxyphenyl)vinyl]phenoxy]octanoic acid
SMILES	c1cc(ccc1C=Cc2cc(cc(c2)OCCCCCCCC(=O)O)OC)OC
Canonical_SMILES	COc1cc(OCCCCCCCC(=O)O)cc(c1)/C=C/c1ccc(cc1)OC
InChI	1/C24H30O5/c1-27-21-13-11-19(12-14-21)9-10-20-16-22(28-2)18-23(17-20)29-15-7-5-3-4-6-8-24(25)26/h9-14,16-18H,3-8,15H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C24H30O5/c1-27-21-13-11-19(12-14-21)9-10-20-16-22(28-2)18-23(17-20)29-15-7-5-3-4-6-8-24(25)26/h9-14,16-18H,3-8,15H2,1-2H3,(H,25,26)/b10-9+
AuxInfo	1/1/N:16,17,21,20,22,19,23,18,13,14,1,2,3,4,24,5,6,7,8,9,10,11,12,15,25,26,27,28,29/E:(11,12)(13,14)(25,26)/F:16,17,21,20,22,19,23,18,13,14,1,2,3,4,24,5,6,7,8,9,10,11,12,15,26,25,27,28,29/E:(11,12)(13,14)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s3d4;s5d7;d6s7;s8;s9w13;;;;s15;s18;s19;s20;s21;s22;s23;d15;s15;s10s16;s11s17;s12s24;s1;s2;s3;s4;s5;s6;s7;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.0007,-3.0013,0;1.7358,-3.0039,0;.8661,-4.5052,0;;.866,-2.5,0;0,2.0104,0;-.0037,-4.0013,0;1.7403,-4.009,0;0,-1,0;.866,-1.5,0;9.5396,-.5203,0;-.866,3.5104,0;-.874,-5.4988,0;8.6728,-1.0191,0;7.8061,-1.5178,0;6.9393,-2.0165,0;6.0726,-2.5153,0;5.2058,-3.014,0;4.3391,-3.5128,0;3.4723,-4.0115,0;10.4049,-1.0216,0;9.541,.4797,0;0,3.0104,0;-.8711,-4.4988,0;2.6056,-4.5103,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.432,-2.7506,0;2.1685,-2.7532,0;.8639,-5.0052,0;-.433,-1.25,0;1.299,-1.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;-.374,-5.5002,0;-1.374,-5.4973,0;-.8755,-5.9988,0;8.9222,-1.4524,0;8.4235,-.5857,0;8.0555,-1.9512,0;7.5567,-1.0844,0;7.1887,-2.4499,0;6.69,-1.5832,0;6.322,-2.9487,0;5.8232,-2.0819,0;5.4552,-3.4474,0;4.9565,-2.5807,0;4.5885,-3.9461,0;4.0897,-3.0794,0;3.7217,-4.4449,0;3.223,-3.5781,0;9.9744,.7291,0;
Duplicates	CHEMBL5195742
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195742.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195742.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195742.sdf