CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192854 (2535302)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey AHZAMYALIFSBPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 18

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 8.95

logP 7.8168

PSA 35.53

MR 130.082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.8055

PM7_Total_Energy_ev -4797.53876

PM7_Electronic_Energy_ev -44011.18427

PM7_Dipole_Debye 2.80176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev 0.143

PM7_COSMO_Area_square_ang 495.76

PM7_COSMO_Volue_cubic_ang 607.74

PM7_Electron_Affinity_ev -0.143

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 9.519

PM7_Global_Hardness_ev 4.7595

PM7_Global_Softness_ev 0.21010610358230908

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -1.189875

PM7_Electrophilicity_ev 2.238898229856077

OPENEYE_Name ethyl 2-methyl-2-[3-[(~{Z})-pentadec-8-enyl]phenoxy]propanoate

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

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

InChI 1/C27H44O3/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/h11-12,19,21-23H,5-10,13-18,20H2,1-4H3

InChI_3D 1S/C27H44O3/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/h11-12,19,21-23H,5-10,13-18,20H2,1-4H3/b12-11-

AuxInfo 1/0/N:10,11,12,13,17,26,21,23,19,15,7,8,16,20,24,25,22,18,1,14,2,3,4,5,6,9,27,28,30,29/E:(3,4)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;;;;;s5;s7;s8;s10;s14;s15;s16;s17;s18;s19s21;s20;s22s24;s11;s9s12s13;d9;s6s27;s9s26;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;7.7884,-4.5125,0;7.7899,-3.5125,0;-1.7321,4.0104,0;2.5879,-7.505,0;-4.3301,4.5104,0;-.366,4.3764,0;-1.366,2.6444,0;1.7328,-.0038,0;6.9217,-5.0113,0;6.9246,-3.0113,0;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;-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;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;-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;6.6723,-4.5779,0;7.1711,-5.4447,0;6.674,-3.4439,0;7.1752,-2.5786,0;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;-3.2141,4.4434,0;-3.7141,3.5774,0;

Duplicates CHEMBL5192854

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192854.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	AHZAMYALIFSBPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	18
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	8.95
logP	7.8168
PSA	35.53
MR	130.082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.8055
PM7_Total_Energy_ev	-4797.53876
PM7_Electronic_Energy_ev	-44011.18427
PM7_Dipole_Debye	2.80176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	0.143
PM7_COSMO_Area_square_ang	495.76
PM7_COSMO_Volue_cubic_ang	607.74
PM7_Electron_Affinity_ev	-0.143
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	9.519
PM7_Global_Hardness_ev	4.7595
PM7_Global_Softness_ev	0.21010610358230908
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-1.189875
PM7_Electrophilicity_ev	2.238898229856077
OPENEYE_Name	ethyl 2-methyl-2-[3-[(~{Z})-pentadec-8-enyl]phenoxy]propanoate
SMILES	c1cc(cc(c1)OC(C(=O)OCC)(C)C)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCc1cccc(c1)OC(C(=O)OCC)(C)C
InChI	1/C27H44O3/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/h11-12,19,21-23H,5-10,13-18,20H2,1-4H3
InChI_3D	1S/C27H44O3/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/h11-12,19,21-23H,5-10,13-18,20H2,1-4H3/b12-11-
AuxInfo	1/0/N:10,11,12,13,17,26,21,23,19,15,7,8,16,20,24,25,22,18,1,14,2,3,4,5,6,9,27,28,30,29/E:(3,4)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;;;;;s5;s7;s8;s10;s14;s15;s16;s17;s18;s19s21;s20;s22s24;s11;s9s12s13;d9;s6s27;s9s26;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;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;7.7884,-4.5125,0;7.7899,-3.5125,0;-1.7321,4.0104,0;2.5879,-7.505,0;-4.3301,4.5104,0;-.366,4.3764,0;-1.366,2.6444,0;1.7328,-.0038,0;6.9217,-5.0113,0;6.9246,-3.0113,0;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;-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;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;-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;6.6723,-4.5779,0;7.1711,-5.4447,0;6.674,-3.4439,0;7.1752,-2.5786,0;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;-3.2141,4.4434,0;-3.7141,3.5774,0;
Duplicates	CHEMBL5192854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192854.sdf