CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187974 (2529913)

Formula C₂₅H₄₂O₃

MW 390.6

InChIKey SQSAOEAQCNWNBE-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 70

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 8.87

logP 7.5623

PSA 46.53

MR 121.429

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.37712

PM7_Total_Energy_ev -4525.70744

PM7_Electronic_Energy_ev -36535.60259

PM7_Dipole_Debye 3.83619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.523

PM7_LUMO_Energy_ev 0.001

PM7_COSMO_Area_square_ang 506.03

PM7_COSMO_Volue_cubic_ang 555.13

PM7_Electron_Affinity_ev -0.001

PM7_Ionization_Energy_ev 9.523

PM7_Energy_Gap_ev 9.524

PM7_Global_Hardness_ev 4.762

PM7_Global_Softness_ev 0.20999580008399832

PM7_Chemical_Potential_ev -4.761

PM7_Electronigativity_ev 4.761

PM7_Back_Donation_Energy_ev -1.1905

PM7_Electrophilicity_ev 2.3800001049979

OPENEYE_Name 2-methyl-2-(3-pentadecylphenoxy)propanoic acid

SMILES c1cc(cc(c1)OC(C(=O)O)(C)C)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)O)(C)C

InChI 1/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)/f/h26H

InChI_3D 1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)

AuxInfo 1/1/N:8,9,10,12,14,16,18,20,22,24,23,21,19,17,15,13,1,11,2,3,4,5,6,7,25,26,27,28/E:(2,3)(26,27)/F:8,9,10,12,14,16,18,20,22,24,23,21,19,17,15,13,1,11,2,3,4,5,6,7,25,27,26,28/E:(2,3)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s7s9s10;d7;s7;s6s25;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;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;s24;s24;s27;/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;-.366,4.3764,0;-1.366,2.6444,0;1.7328,-.0038,0;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;-.866,3.5104,0;-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;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;1.9834,.4289,0;1.4822,-.4364,0;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 CHEMBL5187974

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187974.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187974.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187974.sdf

Formula	C₂₅H₄₂O₃
MW	390.6
InChIKey	SQSAOEAQCNWNBE-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	70
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	8.87
logP	7.5623
PSA	46.53
MR	121.429
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.37712
PM7_Total_Energy_ev	-4525.70744
PM7_Electronic_Energy_ev	-36535.60259
PM7_Dipole_Debye	3.83619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.523
PM7_LUMO_Energy_ev	0.001
PM7_COSMO_Area_square_ang	506.03
PM7_COSMO_Volue_cubic_ang	555.13
PM7_Electron_Affinity_ev	-0.001
PM7_Ionization_Energy_ev	9.523
PM7_Energy_Gap_ev	9.524
PM7_Global_Hardness_ev	4.762
PM7_Global_Softness_ev	0.20999580008399832
PM7_Chemical_Potential_ev	-4.761
PM7_Electronigativity_ev	4.761
PM7_Back_Donation_Energy_ev	-1.1905
PM7_Electrophilicity_ev	2.3800001049979
OPENEYE_Name	2-methyl-2-(3-pentadecylphenoxy)propanoic acid
SMILES	c1cc(cc(c1)OC(C(=O)O)(C)C)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)O)(C)C
InChI	1/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)/f/h26H
InChI_3D	1S/C25H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-19-17-20-23(21-22)28-25(2,3)24(26)27/h17,19-21H,4-16,18H2,1-3H3,(H,26,27)
AuxInfo	1/1/N:8,9,10,12,14,16,18,20,22,24,23,21,19,17,15,13,1,11,2,3,4,5,6,7,25,26,27,28/E:(2,3)(26,27)/F:8,9,10,12,14,16,18,20,22,24,23,21,19,17,15,13,1,11,2,3,4,5,6,7,25,27,26,28/E:(2,3)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;s7s9s10;d7;s7;s6s25;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;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;s24;s24;s27;/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;-.366,4.3764,0;-1.366,2.6444,0;1.7328,-.0038,0;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;-.866,3.5104,0;-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;-.799,4.6264,0;.067,4.1264,0;-.116,4.8094,0;-.933,2.3944,0;-1.799,2.8944,0;-1.616,2.2114,0;1.9834,.4289,0;1.4822,-.4364,0;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	CHEMBL5187974
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187974.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187974.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187974.sdf