CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110390 (11232)

Formula C₂₄H₂₆O₂

MW 346.47

InChIKey TUWYKNMAZNNAGF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 6.0082

PSA 37.3

MR 108.981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.259

PM7_Total_Energy_ev -3890.2198

PM7_Electronic_Energy_ev -29307.30862

PM7_Dipole_Debye 1.47789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.718

PM7_COSMO_Area_square_ang 414.28

PM7_COSMO_Volue_cubic_ang 455.36

PM7_Electron_Affinity_ev 0.718

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 7.949

PM7_Global_Hardness_ev 3.9745

PM7_Global_Softness_ev 0.2516039753428104

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -0.993625

PM7_Electrophilicity_ev 2.7701039438923134

OPENEYE_Name 7-[4-(2-naphthylmethyl)phenyl]heptanoic acid

SMILES c1ccc2cc(ccc2c1)Cc3ccc(cc3)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc2c(c1)cccc2

InChI 1/C24H26O2/c25-24(26)10-4-2-1-3-7-19-11-13-20(14-12-19)17-21-15-16-22-8-5-6-9-23(22)18-21/h5-6,8-9,11-16,18H,1-4,7,10,17H2,(H,25,26)/f/h25H

InChI_3D 1S/C24H26O2/c25-24(26)10-4-2-1-3-7-19-11-13-20(14-12-19)17-21-15-16-22-8-5-6-9-23(22)18-21/h5-6,8-9,11-16,18H,1-4,7,10,17H2,(H,25,26)

AuxInfo 1/1/N:23,24,21,22,1,2,19,3,4,20,9,10,7,8,6,5,18,11,15,14,16,12,13,17,25,26/E:(11,12)(13,14)(25,26)/F:23,24,21,22,1,2,19,3,4,20,9,10,7,8,6,5,18,11,15,14,16,12,13,17,26,25/E:(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3s5;d4s11s12;s7d8;s9d10;s6d11;;s14s16;s15;s17;s19;s20;s21;s22s23;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;5.2021,3.0084,0;6.07,1.5061,0;6.0725,3.5112,0;6.9404,2.0089,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;5.2053,2.0084,0;6.9461,3.014,0;3.4735,1.0079,0;13.0073,6.5157,0;4.3394,1.5081,0;7.812,3.5143,0;12.1414,6.0154,0;8.6778,4.0145,0;11.2755,5.5152,0;9.5437,4.5147,0;10.4096,5.015,0;13.8735,6.0159,0;13.007,7.5157,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;4.7687,3.2576,0;6.0694,1.0061,0;6.0709,4.0112,0;7.3727,1.7577,0;2.5999,2.0124,0;4.5895,1.0752,0;4.0893,1.9411,0;7.5618,3.9472,0;8.0621,3.0813,0;12.3915,5.5825,0;11.8913,6.4484,0;8.4277,4.4474,0;8.928,3.5816,0;11.5256,5.0823,0;11.0254,5.9482,0;9.2936,4.9477,0;9.7939,4.0818,0;10.6597,4.582,0;10.1595,5.4479,0;13.44,7.7658,0;

Duplicates CHEMBL110390

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110390.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110390.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110390.sdf

Formula	C₂₄H₂₆O₂
MW	346.47
InChIKey	TUWYKNMAZNNAGF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	6.0082
PSA	37.3
MR	108.981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.259
PM7_Total_Energy_ev	-3890.2198
PM7_Electronic_Energy_ev	-29307.30862
PM7_Dipole_Debye	1.47789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.718
PM7_COSMO_Area_square_ang	414.28
PM7_COSMO_Volue_cubic_ang	455.36
PM7_Electron_Affinity_ev	0.718
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	7.949
PM7_Global_Hardness_ev	3.9745
PM7_Global_Softness_ev	0.2516039753428104
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-0.993625
PM7_Electrophilicity_ev	2.7701039438923134
OPENEYE_Name	7-[4-(2-naphthylmethyl)phenyl]heptanoic acid
SMILES	c1ccc2cc(ccc2c1)Cc3ccc(cc3)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc2c(c1)cccc2
InChI	1/C24H26O2/c25-24(26)10-4-2-1-3-7-19-11-13-20(14-12-19)17-21-15-16-22-8-5-6-9-23(22)18-21/h5-6,8-9,11-16,18H,1-4,7,10,17H2,(H,25,26)/f/h25H
InChI_3D	1S/C24H26O2/c25-24(26)10-4-2-1-3-7-19-11-13-20(14-12-19)17-21-15-16-22-8-5-6-9-23(22)18-21/h5-6,8-9,11-16,18H,1-4,7,10,17H2,(H,25,26)
AuxInfo	1/1/N:23,24,21,22,1,2,19,3,4,20,9,10,7,8,6,5,18,11,15,14,16,12,13,17,25,26/E:(11,12)(13,14)(25,26)/F:23,24,21,22,1,2,19,3,4,20,9,10,7,8,6,5,18,11,15,14,16,12,13,17,26,25/E:(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d7;s8;;d3s5;d4s11s12;s7d8;s9d10;s6d11;;s14s16;s15;s17;s19;s20;s21;s22s23;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4748,.0022,0;5.2021,3.0084,0;6.07,1.5061,0;6.0725,3.5112,0;6.9404,2.0089,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;5.2053,2.0084,0;6.9461,3.014,0;3.4735,1.0079,0;13.0073,6.5157,0;4.3394,1.5081,0;7.812,3.5143,0;12.1414,6.0154,0;8.6778,4.0145,0;11.2755,5.5152,0;9.5437,4.5147,0;10.4096,5.015,0;13.8735,6.0159,0;13.007,7.5157,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9078,-.2479,0;4.7687,3.2576,0;6.0694,1.0061,0;6.0709,4.0112,0;7.3727,1.7577,0;2.5999,2.0124,0;4.5895,1.0752,0;4.0893,1.9411,0;7.5618,3.9472,0;8.0621,3.0813,0;12.3915,5.5825,0;11.8913,6.4484,0;8.4277,4.4474,0;8.928,3.5816,0;11.5256,5.0823,0;11.0254,5.9482,0;9.2936,4.9477,0;9.7939,4.0818,0;10.6597,4.582,0;10.1595,5.4479,0;13.44,7.7658,0;
Duplicates	CHEMBL110390
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110390.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110390.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110390.sdf