CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106679 (7072)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey GPGFRKSRAOKKRY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

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 0

XLogP3 0

XLogP 3.87

logP 4.25

PSA 50.19

MR 89.2698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.72752

PM7_Total_Energy_ev -3421.80842

PM7_Electronic_Energy_ev -23652.79464

PM7_Dipole_Debye 2.29801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -0.172

PM7_COSMO_Area_square_ang 364.39

PM7_COSMO_Volue_cubic_ang 392.89

PM7_Electron_Affinity_ev 0.172

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 9.233

PM7_Global_Hardness_ev 4.6165

PM7_Global_Softness_ev 0.21661431820643345

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.154125

PM7_Electrophilicity_ev 2.4834541589949097

OPENEYE_Name 7-[4-(3-pyridylmethyl)phenyl]heptanoic acid

SMILES c1cc(cnc1)Cc2ccc(cc2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1cccnc1

InChI 1/C19H23NO2/c21-19(22)8-4-2-1-3-6-16-9-11-17(12-10-16)14-18-7-5-13-20-15-18/h5,7,9-13,15H,1-4,6,8,14H2,(H,21,22)/f/h21H

InChI_3D 1S/C19H23NO2/c21-19(22)8-4-2-1-3-6-16-9-11-17(12-10-16)14-18-7-5-13-20-15-18/h5,7,9-13,15H,1-4,6,8,14H2,(H,21,22)

AuxInfo 1/1/N:18,19,16,17,1,14,2,15,5,6,3,4,7,13,8,10,9,11,12,20,21,22/E:(9,10)(11,12)(21,22)/F:18,19,16,17,1,14,2,15,5,6,3,4,7,13,8,10,9,11,12,20,22,21/E:(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;;s9s11;s10;s12;s14;s15;s16;s17s18;d7s8;d12;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-.8675,.4975,0;;3.4634,-.0037,0;2.5937,-1.505,0;4.3332,-.5076,0;3.4635,-2.0089,0;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;4.3377,-1.5127,0;.8675,.4975,0;10.3948,-5.0215,0;1.7328,-.0038,0;5.203,-2.014,0;9.5295,-4.5203,0;6.0683,-2.5152,0;8.6642,-4.019,0;6.9336,-3.0165,0;7.7989,-3.5178,0;0,2.0104,0;10.3933,-6.0215,0;11.2615,-4.5228,0;-1.3001,.2469,0;0,-.5,0;3.4634,.4963,0;2.16,-1.7538,0;4.7659,-.257,0;3.4613,-2.5089,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;5.4536,-1.5813,0;4.9524,-2.4466,0;9.2789,-4.9529,0;9.7801,-4.0876,0;6.3189,-2.0826,0;5.8177,-2.9479,0;8.4136,-4.4517,0;8.9148,-3.5864,0;7.1842,-2.5839,0;6.683,-3.4492,0;7.5483,-3.9504,0;8.0495,-3.0851,0;11.6942,-4.7734,0;

Duplicates CHEMBL106679

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106679.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106679.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106679.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	GPGFRKSRAOKKRY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
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	0
XLogP3	0
XLogP	3.87
logP	4.25
PSA	50.19
MR	89.2698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.72752
PM7_Total_Energy_ev	-3421.80842
PM7_Electronic_Energy_ev	-23652.79464
PM7_Dipole_Debye	2.29801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-0.172
PM7_COSMO_Area_square_ang	364.39
PM7_COSMO_Volue_cubic_ang	392.89
PM7_Electron_Affinity_ev	0.172
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	9.233
PM7_Global_Hardness_ev	4.6165
PM7_Global_Softness_ev	0.21661431820643345
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.154125
PM7_Electrophilicity_ev	2.4834541589949097
OPENEYE_Name	7-[4-(3-pyridylmethyl)phenyl]heptanoic acid
SMILES	c1cc(cnc1)Cc2ccc(cc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1cccnc1
InChI	1/C19H23NO2/c21-19(22)8-4-2-1-3-6-16-9-11-17(12-10-16)14-18-7-5-13-20-15-18/h5,7,9-13,15H,1-4,6,8,14H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H23NO2/c21-19(22)8-4-2-1-3-6-16-9-11-17(12-10-16)14-18-7-5-13-20-15-18/h5,7,9-13,15H,1-4,6,8,14H2,(H,21,22)
AuxInfo	1/1/N:18,19,16,17,1,14,2,15,5,6,3,4,7,13,8,10,9,11,12,20,21,22/E:(9,10)(11,12)(21,22)/F:18,19,16,17,1,14,2,15,5,6,3,4,7,13,8,10,9,11,12,20,22,21/E:(9,10)(11,12)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s5d6;s2d8;;s9s11;s10;s12;s14;s15;s16;s17s18;d7s8;d12;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:-.8675,.4975,0;;3.4634,-.0037,0;2.5937,-1.505,0;4.3332,-.5076,0;3.4635,-2.0089,0;-.8675,1.5027,0;.8675,1.5027,0;2.5981,-.505,0;4.3377,-1.5127,0;.8675,.4975,0;10.3948,-5.0215,0;1.7328,-.0038,0;5.203,-2.014,0;9.5295,-4.5203,0;6.0683,-2.5152,0;8.6642,-4.019,0;6.9336,-3.0165,0;7.7989,-3.5178,0;0,2.0104,0;10.3933,-6.0215,0;11.2615,-4.5228,0;-1.3001,.2469,0;0,-.5,0;3.4634,.4963,0;2.16,-1.7538,0;4.7659,-.257,0;3.4613,-2.5089,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.4822,-.4364,0;1.9834,.4289,0;5.4536,-1.5813,0;4.9524,-2.4466,0;9.2789,-4.9529,0;9.7801,-4.0876,0;6.3189,-2.0826,0;5.8177,-2.9479,0;8.4136,-4.4517,0;8.9148,-3.5864,0;7.1842,-2.5839,0;6.683,-3.4492,0;7.5483,-3.9504,0;8.0495,-3.0851,0;11.6942,-4.7734,0;
Duplicates	CHEMBL106679
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106679.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106679.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106679.sdf