CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191644 (2533982)

Formula C₂₅H₃₈O₃

MW 386.57

InChIKey LGAXFAULJKXRND-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 18

Unbranched_Chain 15

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 8.35

logP 7.1438

PSA 54.37

MR 119.812

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.02694

PM7_Total_Energy_ev -4471.04955

PM7_Electronic_Energy_ev -33645.41652

PM7_Dipole_Debye 2.80334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 506.63

PM7_COSMO_Volue_cubic_ang 536.46

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -5.632

PM7_Electronigativity_ev 5.632

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 3.694319124155602

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

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

Canonical_SMILES CCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O

InChI 1/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)24(26)20-21-25(27)28/h16-21H,2-15H2,1H3,(H,27,28)/f/h27H

InChI_3D 1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)24(26)20-21-25(27)28/h16-21H,2-15H2,1H3,(H,27,28)/b21-20+

AuxInfo 1/1/N:11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,26,27,28/E:(16,17)(18,19)(27,28)/F:11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,26,28,27/E:(16,17)(18,19)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;s8;;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s28;/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;0,17.0104,0;0,3.0104,0;0,16.0104,0;0,4.0104,0;0,15.0104,0;0,5.0104,0;0,14.0104,0;0,6.0104,0;0,13.0104,0;0,7.0104,0;0,12.0104,0;0,8.0104,0;0,11.0104,0;0,9.0104,0;0,10.0104,0;-.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;.5,17.0104,0;-.5,17.0104,0;0,17.5104,0;-.5,3.0104,0;.5,3.0104,0;-.5,16.0104,0;.5,16.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,15.0104,0;.5,15.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,14.0104,0;.5,14.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,13.0104,0;.5,13.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,12.0104,0;.5,12.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,10.0104,0;.5,10.0104,0;2.1651,-4.25,0;

Duplicates CHEMBL5191644

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191644.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191644.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191644.sdf

Formula	C₂₅H₃₈O₃
MW	386.57
InChIKey	LGAXFAULJKXRND-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	18
Unbranched_Chain	15
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	8.35
logP	7.1438
PSA	54.37
MR	119.812
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.02694
PM7_Total_Energy_ev	-4471.04955
PM7_Electronic_Energy_ev	-33645.41652
PM7_Dipole_Debye	2.80334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	506.63
PM7_COSMO_Volue_cubic_ang	536.46
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-5.632
PM7_Electronigativity_ev	5.632
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	3.694319124155602
OPENEYE_Name	(~{E})-4-oxo-4-(4-pentadecylphenyl)but-2-enoic acid
SMILES	c1cc(ccc1C(=O)C=CC(=O)O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O
InChI	1/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)24(26)20-21-25(27)28/h16-21H,2-15H2,1H3,(H,27,28)/f/h27H
InChI_3D	1S/C25H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-16-18-23(19-17-22)24(26)20-21-25(27)28/h16-21H,2-15H2,1H3,(H,27,28)/b21-20+
AuxInfo	1/1/N:11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,26,27,28/E:(16,17)(18,19)(27,28)/F:11,13,15,17,19,21,23,25,24,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,26,28,27/E:(16,17)(18,19)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;s8;;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s24;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;s28;/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;0,17.0104,0;0,3.0104,0;0,16.0104,0;0,4.0104,0;0,15.0104,0;0,5.0104,0;0,14.0104,0;0,6.0104,0;0,13.0104,0;0,7.0104,0;0,12.0104,0;0,8.0104,0;0,11.0104,0;0,9.0104,0;0,10.0104,0;-.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;.5,17.0104,0;-.5,17.0104,0;0,17.5104,0;-.5,3.0104,0;.5,3.0104,0;-.5,16.0104,0;.5,16.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,15.0104,0;.5,15.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,14.0104,0;.5,14.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,13.0104,0;.5,13.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,12.0104,0;.5,12.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,10.0104,0;.5,10.0104,0;2.1651,-4.25,0;
Duplicates	CHEMBL5191644
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191644.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191644.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191644.sdf