CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198240 (2541161)

Formula C₂₃H₃₈O₃

MW 362.55

InChIKey UESKGTSLDNVZTD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 64

Rotat_Bonds 18

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 7.95

logP 6.7837

PSA 46.53

MR 111.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.19197

PM7_Total_Energy_ev -4225.61633

PM7_Electronic_Energy_ev -31654.94579

PM7_Dipole_Debye 3.23532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.186

PM7_LUMO_Energy_ev 0.034

PM7_COSMO_Area_square_ang 481.92

PM7_COSMO_Volue_cubic_ang 508.11

PM7_Electron_Affinity_ev -0.034

PM7_Ionization_Energy_ev 9.186

PM7_Energy_Gap_ev 9.22

PM7_Global_Hardness_ev 4.61

PM7_Global_Softness_ev 0.21691973969631237

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.1525

PM7_Electrophilicity_ev 2.2711253796095443

OPENEYE_Name 2-(3-pentadecylphenoxy)acetic acid

SMILES c1cc(cc(c1)OCC(=O)O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCc1cccc(c1)OCC(=O)O

InChI 1/C23H38O3/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/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H38O3/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/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)

AuxInfo 1/1/N:8,11,13,15,17,19,21,23,22,20,18,16,14,12,1,9,2,3,4,10,5,6,7,24,25,26/E:(24,25)/F:8,11,13,15,17,19,21,23,22,20,18,16,14,12,1,9,2,3,4,10,5,6,7,25,24,26/rA:64nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;d7;s7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;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;-1.7321,4.0104,0;13.847,-7.0213,0;1.7328,-.0038,0;-.866,3.5104,0;12.9817,-6.5201,0;2.5981,-.505,0;12.1164,-6.0188,0;3.4634,-1.0063,0;11.2511,-5.5176,0;4.3287,-1.5075,0;10.3858,-5.0163,0;5.194,-2.0088,0;9.5205,-4.5151,0;6.0593,-2.51,0;8.6552,-4.0138,0;6.9246,-3.0113,0;7.7899,-3.5125,0;-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;14.0976,-6.5887,0;13.5964,-7.454,0;14.2796,-7.272,0;1.9834,.4289,0;1.4822,-.4364,0;-.616,3.9434,0;-1.116,3.0774,0;12.7311,-6.9527,0;13.2323,-6.0874,0;2.8487,-.0724,0;2.3475,-.9377,0;11.8658,-6.4515,0;12.367,-5.5862,0;3.714,-.5736,0;3.2128,-1.4389,0;11.0005,-5.9502,0;11.5017,-5.0849,0;4.5793,-1.0749,0;4.0781,-1.9402,0;10.1352,-5.449,0;10.6364,-4.5837,0;5.4446,-1.5761,0;4.9434,-2.4414,0;9.2699,-4.9477,0;9.7711,-4.0824,0;6.3099,-2.0774,0;5.8087,-2.9427,0;8.4046,-4.4465,0;8.9058,-3.5812,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.5393,-3.9452,0;8.0405,-3.0799,0;-3.0311,3.7604,0;

Duplicates CHEMBL5198240

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198240.sdf

Formula	C₂₃H₃₈O₃
MW	362.55
InChIKey	UESKGTSLDNVZTD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	64
Rotat_Bonds	18
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	7.95
logP	6.7837
PSA	46.53
MR	111.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.19197
PM7_Total_Energy_ev	-4225.61633
PM7_Electronic_Energy_ev	-31654.94579
PM7_Dipole_Debye	3.23532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.186
PM7_LUMO_Energy_ev	0.034
PM7_COSMO_Area_square_ang	481.92
PM7_COSMO_Volue_cubic_ang	508.11
PM7_Electron_Affinity_ev	-0.034
PM7_Ionization_Energy_ev	9.186
PM7_Energy_Gap_ev	9.22
PM7_Global_Hardness_ev	4.61
PM7_Global_Softness_ev	0.21691973969631237
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.1525
PM7_Electrophilicity_ev	2.2711253796095443
OPENEYE_Name	2-(3-pentadecylphenoxy)acetic acid
SMILES	c1cc(cc(c1)OCC(=O)O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1cccc(c1)OCC(=O)O
InChI	1/C23H38O3/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/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H38O3/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/h15,17-19H,2-14,16,20H2,1H3,(H,24,25)
AuxInfo	1/1/N:8,11,13,15,17,19,21,23,22,20,18,16,14,12,1,9,2,3,4,10,5,6,7,24,25,26/E:(24,25)/F:8,11,13,15,17,19,21,23,22,20,18,16,14,12,1,9,2,3,4,10,5,6,7,25,24,26/rA:64nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s5;s7;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;d7;s7;s6s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;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;-1.7321,4.0104,0;13.847,-7.0213,0;1.7328,-.0038,0;-.866,3.5104,0;12.9817,-6.5201,0;2.5981,-.505,0;12.1164,-6.0188,0;3.4634,-1.0063,0;11.2511,-5.5176,0;4.3287,-1.5075,0;10.3858,-5.0163,0;5.194,-2.0088,0;9.5205,-4.5151,0;6.0593,-2.51,0;8.6552,-4.0138,0;6.9246,-3.0113,0;7.7899,-3.5125,0;-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;14.0976,-6.5887,0;13.5964,-7.454,0;14.2796,-7.272,0;1.9834,.4289,0;1.4822,-.4364,0;-.616,3.9434,0;-1.116,3.0774,0;12.7311,-6.9527,0;13.2323,-6.0874,0;2.8487,-.0724,0;2.3475,-.9377,0;11.8658,-6.4515,0;12.367,-5.5862,0;3.714,-.5736,0;3.2128,-1.4389,0;11.0005,-5.9502,0;11.5017,-5.0849,0;4.5793,-1.0749,0;4.0781,-1.9402,0;10.1352,-5.449,0;10.6364,-4.5837,0;5.4446,-1.5761,0;4.9434,-2.4414,0;9.2699,-4.9477,0;9.7711,-4.0824,0;6.3099,-2.0774,0;5.8087,-2.9427,0;8.4046,-4.4465,0;8.9058,-3.5812,0;7.1752,-2.5786,0;6.674,-3.4439,0;7.5393,-3.9452,0;8.0405,-3.0799,0;-3.0311,3.7604,0;
Duplicates	CHEMBL5198240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198240.sdf