CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106026 (6315)

Formula C₂₄H₂₆O₂

MW 346.47

InChIKey HPMDWASMVNYPGS-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 -59.22886

PM7_Total_Energy_ev -3890.13583

PM7_Electronic_Energy_ev -29914.78521

PM7_Dipole_Debye 1.51871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 406.71

PM7_COSMO_Volue_cubic_ang 455.8

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 2.7308305552034478

OPENEYE_Name 7-[4-(1-naphthylmethyl)phenyl]heptanoic acid

SMILES c1ccc2c(c1)cccc2Cc3ccc(cc3)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1cccc2c1cccc2

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

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

AuxInfo 1/1/N:23,24,21,22,1,2,3,19,4,6,7,5,20,10,11,8,9,18,15,14,12,16,13,17,25,26/E:(14,15)(16,17)(25,26)/F:23,24,21,22,1,2,3,19,4,6,7,5,20,10,11,8,9,18,15,14,12,16,13,17,26,25/E:(14,15)(16,17)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;s10d11;d7s13;;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;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.727,4.0076,0;3.462,4.0122,0;1.7243,5.0128,0;3.4593,5.0174,0;1.7371,0,0;1.7358,1.0057,0;2.5959,3.5124,0;2.5905,5.5228,0;2.6012,1.5124,0;2.5718,12.5228,0;2.5985,2.5124,0;2.5878,6.5228,0;2.5745,11.5228,0;2.5851,7.5228,0;2.5771,10.5228,0;2.5825,8.5228,0;2.5798,9.5228,0;3.4365,13.0251,0;1.7044,13.0204,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.2951,3.7558,0;3.8953,3.7627,0;1.2899,5.2603,0;3.8924,5.2673,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0878,6.5214,0;3.0878,6.5241,0;3.0745,11.5241,0;2.0745,11.5214,0;2.0851,7.5214,0;3.0851,7.5241,0;3.0771,10.5241,0;2.0771,10.5214,0;2.0825,8.5214,0;3.0825,8.5241,0;3.0798,9.5241,0;2.0798,9.5214,0;1.7031,13.5204,0;

Duplicates CHEMBL106026

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106026.sdf

Formula	C₂₄H₂₆O₂
MW	346.47
InChIKey	HPMDWASMVNYPGS-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	-59.22886
PM7_Total_Energy_ev	-3890.13583
PM7_Electronic_Energy_ev	-29914.78521
PM7_Dipole_Debye	1.51871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	406.71
PM7_COSMO_Volue_cubic_ang	455.8
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	2.7308305552034478
OPENEYE_Name	7-[4-(1-naphthylmethyl)phenyl]heptanoic acid
SMILES	c1ccc2c(c1)cccc2Cc3ccc(cc3)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1cccc2c1cccc2
InChI	1/C24H26O2/c25-24(26)13-4-2-1-3-8-19-14-16-20(17-15-19)18-22-11-7-10-21-9-5-6-12-23(21)22/h5-7,9-12,14-17H,1-4,8,13,18H2,(H,25,26)/f/h25H
InChI_3D	1S/C24H26O2/c25-24(26)13-4-2-1-3-8-19-14-16-20(17-15-19)18-22-11-7-10-21-9-5-6-12-23(21)22/h5-7,9-12,14-17H,1-4,8,13,18H2,(H,25,26)
AuxInfo	1/1/N:23,24,21,22,1,2,3,19,4,6,7,5,20,10,11,8,9,18,15,14,12,16,13,17,25,26/E:(14,15)(16,17)(25,26)/F:23,24,21,22,1,2,3,19,4,6,7,5,20,10,11,8,9,18,15,14,12,16,13,17,26,25/E:(14,15)(16,17)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d8;s9;d4s6;d5s12;s8d9;s10d11;d7s13;;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;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;1.727,4.0076,0;3.462,4.0122,0;1.7243,5.0128,0;3.4593,5.0174,0;1.7371,0,0;1.7358,1.0057,0;2.5959,3.5124,0;2.5905,5.5228,0;2.6012,1.5124,0;2.5718,12.5228,0;2.5985,2.5124,0;2.5878,6.5228,0;2.5745,11.5228,0;2.5851,7.5228,0;2.5771,10.5228,0;2.5825,8.5228,0;2.5798,9.5228,0;3.4365,13.0251,0;1.7044,13.0204,0;-.4327,-.2506,0;-.4337,1.2544,0;3.9078,-.2478,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;3.9064,1.258,0;1.2951,3.7558,0;3.8953,3.7627,0;1.2899,5.2603,0;3.8924,5.2673,0;3.0985,2.5137,0;2.0985,2.5111,0;2.0878,6.5214,0;3.0878,6.5241,0;3.0745,11.5241,0;2.0745,11.5214,0;2.0851,7.5214,0;3.0851,7.5241,0;3.0771,10.5241,0;2.0771,10.5214,0;2.0825,8.5214,0;3.0825,8.5241,0;3.0798,9.5241,0;2.0798,9.5214,0;1.7031,13.5204,0;
Duplicates	CHEMBL106026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106026.sdf