CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198233 (2541156)

Formula C₂₇H₄₆O₃

MW 418.66

InChIKey CUHHJCVKNPPRKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 76

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 10.01

logP 8.0408

PSA 35.53

MR 130.556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.48536

PM7_Total_Energy_ev -4825.30317

PM7_Electronic_Energy_ev -42562.17031

PM7_Dipole_Debye 1.74316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.391

PM7_LUMO_Energy_ev 0.162

PM7_COSMO_Area_square_ang 523.04

PM7_COSMO_Volue_cubic_ang 608.85

PM7_Electron_Affinity_ev -0.162

PM7_Ionization_Energy_ev 9.391

PM7_Energy_Gap_ev 9.553

PM7_Global_Hardness_ev 4.7765

PM7_Global_Softness_ev 0.20935831675913325

PM7_Chemical_Potential_ev -4.6145

PM7_Electronigativity_ev 4.6145

PM7_Back_Donation_Energy_ev -1.194125

PM7_Electrophilicity_ev 2.2289971998325133

OPENEYE_Name ethyl 2-methyl-2-(3-pentadecylphenoxy)propanoate

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

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

InChI 1/C27H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(23-24)30-27(3,4)26(28)29-6-2/h19,21-23H,5-18,20H2,1-4H3

InChI_3D 1S/C27H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(23-24)30-27(3,4)26(28)29-6-2/h19,21-23H,5-18,20H2,1-4H3

AuxInfo 1/0/N:8,9,10,11,13,26,15,17,19,21,23,25,24,22,20,18,16,14,1,12,2,3,4,5,6,7,27,28,30,29/E:(3,4)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s9;s7s10s11;d7;s6s27;s7s26;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s25;s25;s26;s26;/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;-4.3301,4.5104,0;-.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;-3.4641,4.0104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;-2.5981,3.5104,0;-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;-4.0801,4.9434,0;-4.5801,4.0774,0;-4.7631,4.7604,0;-.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;-3.2141,4.4434,0;-3.7141,3.5774,0;

Duplicates CHEMBL5198233

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198233.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198233.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198233.sdf

Formula	C₂₇H₄₆O₃
MW	418.66
InChIKey	CUHHJCVKNPPRKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	76
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	10.01
logP	8.0408
PSA	35.53
MR	130.556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.48536
PM7_Total_Energy_ev	-4825.30317
PM7_Electronic_Energy_ev	-42562.17031
PM7_Dipole_Debye	1.74316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.391
PM7_LUMO_Energy_ev	0.162
PM7_COSMO_Area_square_ang	523.04
PM7_COSMO_Volue_cubic_ang	608.85
PM7_Electron_Affinity_ev	-0.162
PM7_Ionization_Energy_ev	9.391
PM7_Energy_Gap_ev	9.553
PM7_Global_Hardness_ev	4.7765
PM7_Global_Softness_ev	0.20935831675913325
PM7_Chemical_Potential_ev	-4.6145
PM7_Electronigativity_ev	4.6145
PM7_Back_Donation_Energy_ev	-1.194125
PM7_Electrophilicity_ev	2.2289971998325133
OPENEYE_Name	ethyl 2-methyl-2-(3-pentadecylphenoxy)propanoate
SMILES	c1cc(cc(c1)OC(C(=O)OCC)(C)C)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1cccc(c1)OC(C(=O)OCC)(C)C
InChI	1/C27H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(23-24)30-27(3,4)26(28)29-6-2/h19,21-23H,5-18,20H2,1-4H3
InChI_3D	1S/C27H46O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-24-21-19-22-25(23-24)30-27(3,4)26(28)29-6-2/h19,21-23H,5-18,20H2,1-4H3
AuxInfo	1/0/N:8,9,10,11,13,26,15,17,19,21,23,25,24,22,20,18,16,14,1,12,2,3,4,5,6,7,27,28,30,29/E:(3,4)/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;;s5;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;s9;s7s10s11;d7;s6s27;s7s26;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;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;s25;s25;s26;s26;/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;-4.3301,4.5104,0;-.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;-3.4641,4.0104,0;-.866,3.5104,0;-1.7321,5.0104,0;0,3.0104,0;-2.5981,3.5104,0;-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;-4.0801,4.9434,0;-4.5801,4.0774,0;-4.7631,4.7604,0;-.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;-3.2141,4.4434,0;-3.7141,3.5774,0;
Duplicates	CHEMBL5198233
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198233.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198233.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198233.sdf