CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196042 (2538803)

Formula C₂₃H₃₆O₃

MW 360.54

InChIKey WWDTUIUGMDAGPP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.89

logP 6.5597

PSA 46.53

MR 111.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.15042

PM7_Total_Energy_ev -4197.85851

PM7_Electronic_Energy_ev -31610.10706

PM7_Dipole_Debye 3.17557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev 0.031

PM7_COSMO_Area_square_ang 473.27

PM7_COSMO_Volue_cubic_ang 503.59

PM7_Electron_Affinity_ev -0.031

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -4.5795

PM7_Electronigativity_ev 4.5795

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 2.2743542186313848

OPENEYE_Name 2-[3-[(~{Z})-pentadec-8-enyl]phenoxy]acetic acid

SMILES c1cc(cc(c1)OCC(=O)O)CCCCCCCC=CCCCCCC

Canonical_SMILES CCCCCC/C=CCCCCCCCc1cccc(c1)OCC(=O)O

InChI 1/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h7-8,15,17-19H,2-6,9-14,16,20H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h7-8,15,17-19H,2-6,9-14,16,20H2,1H3,(H,24,25)/b8-7-

AuxInfo 1/1/N:10,15,19,21,17,12,7,8,13,18,22,23,20,16,1,11,2,3,4,14,5,6,9,24,25,26/E:(24,25)/F:10,15,19,21,17,12,7,8,13,18,22,23,20,16,1,11,2,3,4,14,5,6,9,25,24,26/rA:62nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;;s5;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17s19;s18;s20s22;d9;s9;s6s14;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7884,-4.5125,0;7.7899,-3.5125,0;-1.7321,4.0104,0;2.5879,-7.505,0;1.7328,-.0038,0;6.9217,-5.0113,0;6.9246,-3.0113,0;-.866,3.5104,0;3.4547,-7.0063,0;2.5981,-.505,0;6.0549,-5.51,0;6.0593,-2.51,0;4.3214,-6.5075,0;3.4634,-1.0063,0;5.1882,-6.0088,0;5.194,-2.0088,0;4.3287,-1.5075,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.2211,-4.7632,0;8.2233,-3.2632,0;2.3386,-7.0716,0;2.8373,-7.9384,0;2.1546,-7.7544,0;1.9834,.4289,0;1.4822,-.4364,0;6.6723,-4.5779,0;7.1711,-5.4447,0;6.674,-3.4439,0;7.1752,-2.5786,0;-.616,3.9434,0;-1.116,3.0774,0;3.7041,-7.4396,0;3.2053,-6.5729,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8056,-5.0767,0;6.3043,-5.9434,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5708,-6.9409,0;4.0721,-6.0741,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9388,-5.5754,0;5.4376,-6.4421,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-3.0311,3.7604,0;

Duplicates CHEMBL5196042

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196042.sdf

Formula	C₂₃H₃₆O₃
MW	360.54
InChIKey	WWDTUIUGMDAGPP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.89
logP	6.5597
PSA	46.53
MR	111.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.15042
PM7_Total_Energy_ev	-4197.85851
PM7_Electronic_Energy_ev	-31610.10706
PM7_Dipole_Debye	3.17557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	0.031
PM7_COSMO_Area_square_ang	473.27
PM7_COSMO_Volue_cubic_ang	503.59
PM7_Electron_Affinity_ev	-0.031
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-4.5795
PM7_Electronigativity_ev	4.5795
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	2.2743542186313848
OPENEYE_Name	2-[3-[(~{Z})-pentadec-8-enyl]phenoxy]acetic acid
SMILES	c1cc(cc(c1)OCC(=O)O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCc1cccc(c1)OCC(=O)O
InChI	1/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h7-8,15,17-19H,2-6,9-14,16,20H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-18-22(19-21)26-20-23(24)25/h7-8,15,17-19H,2-6,9-14,16,20H2,1H3,(H,24,25)/b8-7-
AuxInfo	1/1/N:10,15,19,21,17,12,7,8,13,18,22,23,20,16,1,11,2,3,4,14,5,6,9,24,25,26/E:(24,25)/F:10,15,19,21,17,12,7,8,13,18,22,23,20,16,1,11,2,3,4,14,5,6,9,25,24,26/rA:62nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;;s5;s7;s8;s9;s10;s11;s12;s13;s15;s16;s17s19;s18;s20s22;d9;s9;s6s14;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;7.7884,-4.5125,0;7.7899,-3.5125,0;-1.7321,4.0104,0;2.5879,-7.505,0;1.7328,-.0038,0;6.9217,-5.0113,0;6.9246,-3.0113,0;-.866,3.5104,0;3.4547,-7.0063,0;2.5981,-.505,0;6.0549,-5.51,0;6.0593,-2.51,0;4.3214,-6.5075,0;3.4634,-1.0063,0;5.1882,-6.0088,0;5.194,-2.0088,0;4.3287,-1.5075,0;-1.7321,5.0104,0;-2.5981,3.5104,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.2211,-4.7632,0;8.2233,-3.2632,0;2.3386,-7.0716,0;2.8373,-7.9384,0;2.1546,-7.7544,0;1.9834,.4289,0;1.4822,-.4364,0;6.6723,-4.5779,0;7.1711,-5.4447,0;6.674,-3.4439,0;7.1752,-2.5786,0;-.616,3.9434,0;-1.116,3.0774,0;3.7041,-7.4396,0;3.2053,-6.5729,0;2.8487,-.0724,0;2.3475,-.9377,0;5.8056,-5.0767,0;6.3043,-5.9434,0;5.8087,-2.9427,0;6.3099,-2.0774,0;4.5708,-6.9409,0;4.0721,-6.0741,0;3.714,-.5736,0;3.2128,-1.4389,0;4.9388,-5.5754,0;5.4376,-6.4421,0;4.9434,-2.4414,0;5.4446,-1.5761,0;4.5793,-1.0749,0;4.0781,-1.9402,0;-3.0311,3.7604,0;
Duplicates	CHEMBL5196042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196042.sdf