CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191595 (2533932)

Formula C₂₅H₄₀O₃

MW 388.59

InChIKey WPJUNGSMJWIICZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 68

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 8.03

logP 7.0382

PSA 35.53

MR 120.43

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.64412

PM7_Total_Energy_ev -4497.33416

PM7_Electronic_Energy_ev -42754.37968

PM7_Dipole_Debye 2.21623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev 0.195

PM7_COSMO_Area_square_ang 421.84

PM7_COSMO_Volue_cubic_ang 563.53

PM7_Electron_Affinity_ev -0.195

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 9.252

PM7_Global_Hardness_ev 4.626

PM7_Global_Softness_ev 0.21616947686986598

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -1.1565

PM7_Electrophilicity_ev 2.1221099221789883

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

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

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

InChI 1/C25H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-20-24(21-23)28-22-25(26)27-4-2/h9-10,17,19-21H,3-8,11-16,18,22H2,1-2H3

InChI_3D 1S/C25H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-20-24(21-23)28-22-25(26)27-4-2/h9-10,17,19-21H,3-8,11-16,18,22H2,1-2H3/b10-9-

AuxInfo 1/0/N:10,11,16,25,20,22,18,13,7,8,14,19,23,24,21,17,1,12,2,3,4,15,5,6,9,26,28,27/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;;;s5;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18s20;s19;s21s23;s11;d9;s6s15;s9s25;s1;s2;s3;s4;s7;s8;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;/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;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;-3.4641,4.0104,0;-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;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;-3.2141,4.4434,0;-3.7141,3.5774,0;

Duplicates CHEMBL5191595

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191595.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191595.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191595.sdf

Formula	C₂₅H₄₀O₃
MW	388.59
InChIKey	WPJUNGSMJWIICZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	68
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	8.03
logP	7.0382
PSA	35.53
MR	120.43
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.64412
PM7_Total_Energy_ev	-4497.33416
PM7_Electronic_Energy_ev	-42754.37968
PM7_Dipole_Debye	2.21623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	0.195
PM7_COSMO_Area_square_ang	421.84
PM7_COSMO_Volue_cubic_ang	563.53
PM7_Electron_Affinity_ev	-0.195
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	9.252
PM7_Global_Hardness_ev	4.626
PM7_Global_Softness_ev	0.21616947686986598
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-1.1565
PM7_Electrophilicity_ev	2.1221099221789883
OPENEYE_Name	ethyl 2-[3-[(~{Z})-pentadec-8-enyl]phenoxy]acetate
SMILES	c1cc(cc(c1)OCC(=O)OCC)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCc1cccc(c1)OCC(=O)OCC
InChI	1/C25H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-20-24(21-23)28-22-25(26)27-4-2/h9-10,17,19-21H,3-8,11-16,18,22H2,1-2H3
InChI_3D	1S/C25H40O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-20-24(21-23)28-22-25(26)27-4-2/h9-10,17,19-21H,3-8,11-16,18,22H2,1-2H3/b10-9-
AuxInfo	1/0/N:10,11,16,25,20,22,18,13,7,8,14,19,23,24,21,17,1,12,2,3,4,15,5,6,9,26,28,27/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;w7;;;;s5;s7;s8;s9;s10;s12;s13;s14;s16;s17;s18s20;s19;s21s23;s11;d9;s6s15;s9s25;s1;s2;s3;s4;s7;s8;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;/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;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;-3.4641,4.0104,0;-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;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;-3.2141,4.4434,0;-3.7141,3.5774,0;
Duplicates	CHEMBL5191595
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191595.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191595.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191595.sdf