CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189507 (2531592)

Formula C₂₇H₄₂O₃

MW 414.63

InChIKey CUMTWVNPWBBDBY-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 20

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 9.34

logP 7.924

PSA 54.37

MR 129.426

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.01543

PM7_Total_Energy_ev -4770.97095

PM7_Electronic_Energy_ev -36914.19997

PM7_Dipole_Debye 2.80838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 546.66

PM7_COSMO_Volue_cubic_ang 579.54

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -5.6315

PM7_Electronigativity_ev 5.6315

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 3.693233055781996

OPENEYE_Name (~{E})-4-(4-heptadecylphenyl)-4-oxo-but-2-enoic acid

SMILES c1cc(ccc1C(=O)C=CC(=O)O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O

InChI 1/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)26(28)22-23-27(29)30/h18-23H,2-17H2,1H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)26(28)22-23-27(29)30/h18-23H,2-17H2,1H3,(H,29,30)/b23-22+

AuxInfo 1/1/N:11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,28,29,30/E:(18,19)(20,21)(29,30)/F:11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,28,30,29/E:(18,19)(20,21)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;s8;;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;d9;d10;s10;s1;s2;s3;s4;s7;s8;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;s27;s27;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-3,0;-16,3.0104,0;0,3.0104,0;-15,3.0104,0;-1,3.0104,0;-14,3.0104,0;-2,3.0104,0;-13,3.0104,0;-3,3.0104,0;-12,3.0104,0;-4,3.0104,0;-11,3.0104,0;-5,3.0104,0;-10,3.0104,0;-6,3.0104,0;-9,3.0104,0;-7,3.0104,0;-8,3.0104,0;-.866,-1.5,0;2.5981,-2.5,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.433,-2.75,0;-16,2.5104,0;-16,3.5104,0;-16.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-15,3.5104,0;-15,2.5104,0;-1,2.5104,0;-1,3.5104,0;-14,3.5104,0;-14,2.5104,0;-2,2.5104,0;-2,3.5104,0;-13,3.5104,0;-13,2.5104,0;-3,2.5104,0;-3,3.5104,0;-12,3.5104,0;-12,2.5104,0;-4,2.5104,0;-4,3.5104,0;-11,3.5104,0;-11,2.5104,0;-5,2.5104,0;-5,3.5104,0;-10,3.5104,0;-10,2.5104,0;-6,2.5104,0;-6,3.5104,0;-9,3.5104,0;-9,2.5104,0;-7,2.5104,0;-7,3.5104,0;-8,3.5104,0;-8,2.5104,0;2.1651,-4.25,0;

Duplicates CHEMBL5189507

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189507.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189507.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189507.sdf

Formula	C₂₇H₄₂O₃
MW	414.63
InChIKey	CUMTWVNPWBBDBY-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	20
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	9.34
logP	7.924
PSA	54.37
MR	129.426
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.01543
PM7_Total_Energy_ev	-4770.97095
PM7_Electronic_Energy_ev	-36914.19997
PM7_Dipole_Debye	2.80838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	546.66
PM7_COSMO_Volue_cubic_ang	579.54
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-5.6315
PM7_Electronigativity_ev	5.6315
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	3.693233055781996
OPENEYE_Name	(~{E})-4-(4-heptadecylphenyl)-4-oxo-but-2-enoic acid
SMILES	c1cc(ccc1C(=O)C=CC(=O)O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O
InChI	1/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)26(28)22-23-27(29)30/h18-23H,2-17H2,1H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20-25(21-19-24)26(28)22-23-27(29)30/h18-23H,2-17H2,1H3,(H,29,30)/b23-22+
AuxInfo	1/1/N:11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,28,29,30/E:(18,19)(20,21)(29,30)/F:11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,28,30,29/E:(18,19)(20,21)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;s8;;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;d9;d10;s10;s1;s2;s3;s4;s7;s8;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;s27;s27;s30;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.866,-1.5,0;.866,-2.5,0;0,-1,0;1.7321,-3,0;-16,3.0104,0;0,3.0104,0;-15,3.0104,0;-1,3.0104,0;-14,3.0104,0;-2,3.0104,0;-13,3.0104,0;-3,3.0104,0;-12,3.0104,0;-4,3.0104,0;-11,3.0104,0;-5,3.0104,0;-10,3.0104,0;-6,3.0104,0;-9,3.0104,0;-7,3.0104,0;-8,3.0104,0;-.866,-1.5,0;2.5981,-2.5,0;1.7321,-4,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.299,-1.25,0;.433,-2.75,0;-16,2.5104,0;-16,3.5104,0;-16.5,3.0104,0;0,3.5104,0;.5,3.0104,0;-15,3.5104,0;-15,2.5104,0;-1,2.5104,0;-1,3.5104,0;-14,3.5104,0;-14,2.5104,0;-2,2.5104,0;-2,3.5104,0;-13,3.5104,0;-13,2.5104,0;-3,2.5104,0;-3,3.5104,0;-12,3.5104,0;-12,2.5104,0;-4,2.5104,0;-4,3.5104,0;-11,3.5104,0;-11,2.5104,0;-5,2.5104,0;-5,3.5104,0;-10,3.5104,0;-10,2.5104,0;-6,2.5104,0;-6,3.5104,0;-9,3.5104,0;-9,2.5104,0;-7,2.5104,0;-7,3.5104,0;-8,3.5104,0;-8,2.5104,0;2.1651,-4.25,0;
Duplicates	CHEMBL5189507
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189507.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189507.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189507.sdf