CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193725 (2536259)

Formula C₂₃H₃₄O₃

MW 358.52

InChIKey NVEDVSYBYUPERP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 13

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 7.36

logP 6.3636

PSA 54.37

MR 110.198

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.66689

PM7_Total_Energy_ev -4170.96272

PM7_Electronic_Energy_ev -34635.48345

PM7_Dipole_Debye 2.68108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.915

PM7_LUMO_Energy_ev -1.331

PM7_COSMO_Area_square_ang 417.95

PM7_COSMO_Volue_cubic_ang 505.39

PM7_Electron_Affinity_ev 1.331

PM7_Ionization_Energy_ev 9.915

PM7_Energy_Gap_ev 8.584

PM7_Global_Hardness_ev 4.292

PM7_Global_Softness_ev 0.23299161230195714

PM7_Chemical_Potential_ev -5.623

PM7_Electronigativity_ev 5.623

PM7_Back_Donation_Energy_ev -1.073

PM7_Electrophilicity_ev 3.683379426840634

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

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

Canonical_SMILES CCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O

InChI 1/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22(24)18-19-23(25)26/h14-19H,2-13H2,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22(24)18-19-23(25)26/h14-19H,2-13H2,1H3,(H,25,26)/b19-18+

AuxInfo 1/1/N:11,13,15,17,19,21,23,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,24,25,26/E:(14,15)(16,17)(25,26)/F:11,13,15,17,19,21,23,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,24,26,25/E:(14,15)(16,17)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;s8;;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;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;s26;/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;0,15.0104,0;0,3.0104,0;0,14.0104,0;0,4.0104,0;0,13.0104,0;0,5.0104,0;0,12.0104,0;0,6.0104,0;0,11.0104,0;0,7.0104,0;0,10.0104,0;0,8.0104,0;0,9.0104,0;-.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;.5,15.0104,0;-.5,15.0104,0;0,15.5104,0;-.5,3.0104,0;.5,3.0104,0;-.5,14.0104,0;.5,14.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,13.0104,0;.5,13.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,12.0104,0;.5,12.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,10.0104,0;.5,10.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,9.0104,0;.5,9.0104,0;2.1651,-4.25,0;

Duplicates CHEMBL5193725

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193725.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193725.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193725.sdf

Formula	C₂₃H₃₄O₃
MW	358.52
InChIKey	NVEDVSYBYUPERP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	13
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	7.36
logP	6.3636
PSA	54.37
MR	110.198
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.66689
PM7_Total_Energy_ev	-4170.96272
PM7_Electronic_Energy_ev	-34635.48345
PM7_Dipole_Debye	2.68108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.915
PM7_LUMO_Energy_ev	-1.331
PM7_COSMO_Area_square_ang	417.95
PM7_COSMO_Volue_cubic_ang	505.39
PM7_Electron_Affinity_ev	1.331
PM7_Ionization_Energy_ev	9.915
PM7_Energy_Gap_ev	8.584
PM7_Global_Hardness_ev	4.292
PM7_Global_Softness_ev	0.23299161230195714
PM7_Chemical_Potential_ev	-5.623
PM7_Electronigativity_ev	5.623
PM7_Back_Donation_Energy_ev	-1.073
PM7_Electrophilicity_ev	3.683379426840634
OPENEYE_Name	(~{E})-4-oxo-4-(4-tridecylphenyl)but-2-enoic acid
SMILES	c1cc(ccc1C(=O)C=CC(=O)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCc1ccc(cc1)C(=O)/C=C/C(=O)O
InChI	1/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22(24)18-19-23(25)26/h14-19H,2-13H2,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22(24)18-19-23(25)26/h14-19H,2-13H2,1H3,(H,25,26)/b19-18+
AuxInfo	1/1/N:11,13,15,17,19,21,23,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,24,25,26/E:(14,15)(16,17)(25,26)/F:11,13,15,17,19,21,23,22,20,18,16,14,12,3,4,1,2,7,8,6,5,9,10,24,26,25/E:(14,15)(16,17)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;w7;s5s7;s8;;s6;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s22;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;s26;/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;0,15.0104,0;0,3.0104,0;0,14.0104,0;0,4.0104,0;0,13.0104,0;0,5.0104,0;0,12.0104,0;0,6.0104,0;0,11.0104,0;0,7.0104,0;0,10.0104,0;0,8.0104,0;0,9.0104,0;-.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;.5,15.0104,0;-.5,15.0104,0;0,15.5104,0;-.5,3.0104,0;.5,3.0104,0;-.5,14.0104,0;.5,14.0104,0;.5,4.0104,0;-.5,4.0104,0;-.5,13.0104,0;.5,13.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,12.0104,0;.5,12.0104,0;.5,6.0104,0;-.5,6.0104,0;-.5,11.0104,0;.5,11.0104,0;.5,7.0104,0;-.5,7.0104,0;-.5,10.0104,0;.5,10.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,9.0104,0;.5,9.0104,0;2.1651,-4.25,0;
Duplicates	CHEMBL5193725
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193725.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193725.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193725.sdf