CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106680 (7073)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey CAXSWFRSVVXNEL-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 3.81

logP 4.25

PSA 50.19

MR 89.2698

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.31676

PM7_Total_Energy_ev -3421.83475

PM7_Electronic_Energy_ev -23663.09541

PM7_Dipole_Debye 3.02587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.323

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 364.5

PM7_COSMO_Volue_cubic_ang 392.53

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.323

PM7_Energy_Gap_ev 9.177

PM7_Global_Hardness_ev 4.5885

PM7_Global_Softness_ev 0.2179361447096001

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.147125

PM7_Electrophilicity_ev 2.4425727634303147

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

SMILES c1ccnc(c1)Cc2ccc(cc2)CCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCc1ccc(cc1)Cc1ccccn1

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

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

AuxInfo 1/1/N:18,19,16,17,1,2,14,7,15,5,6,3,4,8,13,10,9,11,12,20,21,22/E:(10,11)(12,13)(21,22)/F:18,19,16,17,1,2,14,7,15,5,6,3,4,8,13,10,9,11,12,20,22,21/E:(10,11)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s9s11;s10;s12;s14;s15;s16;s17s18;d8s11;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;2.6025,3.4976,0;3.4656,1.9925,0;3.4745,3.9976,0;4.3376,2.4925,0;.8675,.4975,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;10.419,6.9797,0;1.735,2.0001,0;5.214,3.9951,0;9.5515,6.4823,0;6.0815,4.4925,0;8.684,5.9849,0;6.949,4.99,0;7.8165,5.4874,0;0,2.0104,0;11.2835,6.4772,0;10.4219,7.9797,0;0,-.5,0;-1.3001,.2469,0;2.1699,3.7483,0;3.4634,1.4925,0;3.4745,4.4976,0;4.7691,2.24,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;4.9653,4.4288,0;5.4627,3.5613,0;9.8002,6.0486,0;9.3028,6.916,0;5.8328,4.9263,0;6.3302,4.0588,0;8.9327,5.5511,0;8.4353,6.4186,0;6.7003,5.4237,0;7.1977,4.5562,0;8.0652,5.0537,0;7.5678,5.9212,0;10.8557,8.2285,0;

Duplicates CHEMBL106680

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106680.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	CAXSWFRSVVXNEL-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	3.81
logP	4.25
PSA	50.19
MR	89.2698
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.31676
PM7_Total_Energy_ev	-3421.83475
PM7_Electronic_Energy_ev	-23663.09541
PM7_Dipole_Debye	3.02587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.323
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	364.5
PM7_COSMO_Volue_cubic_ang	392.53
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.323
PM7_Energy_Gap_ev	9.177
PM7_Global_Hardness_ev	4.5885
PM7_Global_Softness_ev	0.2179361447096001
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.147125
PM7_Electrophilicity_ev	2.4425727634303147
OPENEYE_Name	7-[4-(2-pyridylmethyl)phenyl]heptanoic acid
SMILES	c1ccnc(c1)Cc2ccc(cc2)CCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCc1ccc(cc1)Cc1ccccn1
InChI	1/C19H23NO2/c21-19(22)9-4-2-1-3-7-16-10-12-17(13-11-16)15-18-8-5-6-14-20-18/h5-6,8,10-14H,1-4,7,9,15H2,(H,21,22)/f/h21H
InChI_3D	1S/C19H23NO2/c21-19(22)9-4-2-1-3-7-16-10-12-17(13-11-16)15-18-8-5-6-14-20-18/h5-6,8,10-14H,1-4,7,9,15H2,(H,21,22)
AuxInfo	1/1/N:18,19,16,17,1,2,14,7,15,5,6,3,4,8,13,10,9,11,12,20,21,22/E:(10,11)(12,13)(21,22)/F:18,19,16,17,1,2,14,7,15,5,6,3,4,8,13,10,9,11,12,20,22,21/E:(10,11)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;;s9s11;s10;s12;s14;s15;s16;s17s18;d8s11;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;2.6025,3.4976,0;3.4656,1.9925,0;3.4745,3.9976,0;4.3376,2.4925,0;.8675,.4975,0;-.8675,1.5027,0;2.6025,2.4976,0;4.3465,3.4976,0;.8675,1.5027,0;10.419,6.9797,0;1.735,2.0001,0;5.214,3.9951,0;9.5515,6.4823,0;6.0815,4.4925,0;8.684,5.9849,0;6.949,4.99,0;7.8165,5.4874,0;0,2.0104,0;11.2835,6.4772,0;10.4219,7.9797,0;0,-.5,0;-1.3001,.2469,0;2.1699,3.7483,0;3.4634,1.4925,0;3.4745,4.4976,0;4.7691,2.24,0;1.3001,.2469,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;4.9653,4.4288,0;5.4627,3.5613,0;9.8002,6.0486,0;9.3028,6.916,0;5.8328,4.9263,0;6.3302,4.0588,0;8.9327,5.5511,0;8.4353,6.4186,0;6.7003,5.4237,0;7.1977,4.5562,0;8.0652,5.0537,0;7.5678,5.9212,0;10.8557,8.2285,0;
Duplicates	CHEMBL106680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106680.sdf