CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106309 (6636)

Formula C₂₃H₂₅NO₂

MW 347.46

InChIKey KMYFLSVOUWPLPL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 6

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 5.09

logP 5.4032

PSA 50.19

MR 106.776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.6361

PM7_Total_Energy_ev -3939.87302

PM7_Electronic_Energy_ev -29455.15015

PM7_Dipole_Debye 3.15446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 410.96

PM7_COSMO_Volue_cubic_ang 449.09

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -5.07

PM7_Electronigativity_ev 5.07

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 3.160956714215445

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

SMILES c1ccc2c(c1)ccc(n2)Cc3ccc(cc3)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccc2c(n1)cccc2

InChI 1/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)17-21-16-15-20-8-5-6-9-22(20)24-21/h5-6,8-9,11-16H,1-4,7,10,17H2,(H,25,26)/f/h25H

InChI_3D 1S/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)17-21-16-15-20-8-5-6-9-22(20)24-21/h5-6,8-9,11-16H,1-4,7,10,17H2,(H,25,26)

AuxInfo 1/1/N:22,23,20,21,1,2,18,3,9,19,7,8,5,6,4,10,17,13,12,11,15,14,16,24,25,26/E:(11,12)(13,14)(25,26)/F:22,23,20,21,1,2,18,3,9,19,7,8,5,6,4,10,17,13,12,11,15,14,16,24,26,25/E:(11,12)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;d3s4;s5d6;s7d8;d9s11;s10;;s12s15;s13;s16;s18;s19;s20;s21s22;s14d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;5.2246,2.9922,0;6.0841,1.485,0;6.0978,3.4901,0;6.9573,1.983,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;5.2222,1.9921,0;6.9686,2.988,0;1.7414,1.0089,0;3.4848,1.0014,0;13.0493,6.4557,0;4.3535,1.4968,0;7.8372,3.4834,0;12.1806,5.9603,0;8.7059,3.9788,0;11.312,5.4649,0;9.5746,4.4742,0;10.4433,4.9695,0;2.6125,1.5125,0;13.9127,5.9511,0;13.0546,7.4556,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;4.7926,3.2439,0;6.0807,.985,0;6.099,3.9901,0;7.3882,1.7294,0;.8707,2.0185,0;3.9121,-.2597,0;4.6012,1.0624,0;4.1058,1.9311,0;7.5895,3.9178,0;8.0849,3.0491,0;12.4283,5.526,0;11.9329,6.3946,0;8.4582,4.4131,0;8.9536,3.5445,0;11.5596,5.0306,0;11.0643,5.8993,0;9.3269,4.9085,0;9.8223,4.0398,0;10.691,4.5352,0;10.1956,5.4039,0;13.489,7.7033,0;

Duplicates CHEMBL106309

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106309.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106309.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106309.sdf

Formula	C₂₃H₂₅NO₂
MW	347.46
InChIKey	KMYFLSVOUWPLPL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	6
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	5.09
logP	5.4032
PSA	50.19
MR	106.776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.6361
PM7_Total_Energy_ev	-3939.87302
PM7_Electronic_Energy_ev	-29455.15015
PM7_Dipole_Debye	3.15446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	410.96
PM7_COSMO_Volue_cubic_ang	449.09
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-5.07
PM7_Electronigativity_ev	5.07
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	3.160956714215445
OPENEYE_Name	7-[4-(2-quinolylmethyl)phenyl]heptanoic acid
SMILES	c1ccc2c(c1)ccc(n2)Cc3ccc(cc3)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccc2c(n1)cccc2
InChI	1/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)17-21-16-15-20-8-5-6-9-22(20)24-21/h5-6,8-9,11-16H,1-4,7,10,17H2,(H,25,26)/f/h25H
InChI_3D	1S/C23H25NO2/c25-23(26)10-4-2-1-3-7-18-11-13-19(14-12-18)17-21-16-15-20-8-5-6-9-22(20)24-21/h5-6,8-9,11-16H,1-4,7,10,17H2,(H,25,26)
AuxInfo	1/1/N:22,23,20,21,1,2,18,3,9,19,7,8,5,6,4,10,17,13,12,11,15,14,16,24,25,26/E:(11,12)(13,14)(25,26)/F:22,23,20,21,1,2,18,3,9,19,7,8,5,6,4,10,17,13,12,11,15,14,16,24,26,25/E:(11,12)(13,14)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;d5;s6;s2;d4;d3s4;s5d6;s7d8;d9s11;s10;;s12s15;s13;s16;s18;s19;s20;s21s22;s14d15;d16;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;5.2246,2.9922,0;6.0841,1.485,0;6.0978,3.4901,0;6.9573,1.983,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;5.2222,1.9921,0;6.9686,2.988,0;1.7414,1.0089,0;3.4848,1.0014,0;13.0493,6.4557,0;4.3535,1.4968,0;7.8372,3.4834,0;12.1806,5.9603,0;8.7059,3.9788,0;11.312,5.4649,0;9.5746,4.4742,0;10.4433,4.9695,0;2.6125,1.5125,0;13.9127,5.9511,0;13.0546,7.4556,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;4.7926,3.2439,0;6.0807,.985,0;6.099,3.9901,0;7.3882,1.7294,0;.8707,2.0185,0;3.9121,-.2597,0;4.6012,1.0624,0;4.1058,1.9311,0;7.5895,3.9178,0;8.0849,3.0491,0;12.4283,5.526,0;11.9329,6.3946,0;8.4582,4.4131,0;8.9536,3.5445,0;11.5596,5.0306,0;11.0643,5.8993,0;9.3269,4.9085,0;9.8223,4.0398,0;10.691,4.5352,0;10.1956,5.4039,0;13.489,7.7033,0;
Duplicates	CHEMBL106309
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106309.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106309.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106309.sdf