CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111898 (12996)

Formula C₁₉H₂₃N₃O₃

MW 341.41

InChIKey OAIWXVOIKJSMJQ-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.2929

PSA 88.16

MR 97.7134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.58863

PM7_Total_Energy_ev -4089.11369

PM7_Electronic_Energy_ev -28398.55562

PM7_Dipole_Debye 6.90547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.157

PM7_COSMO_Area_square_ang 397.26

PM7_COSMO_Volue_cubic_ang 420.98

PM7_Electron_Affinity_ev 1.157

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.798

PM7_Global_Hardness_ev 3.899

PM7_Global_Softness_ev 0.25647601949217746

PM7_Chemical_Potential_ev -5.056

PM7_Electronigativity_ev 5.056

PM7_Back_Donation_Energy_ev -0.97475

PM7_Electrophilicity_ev 3.278165683508592

OPENEYE_Name ~{N}-methyl-2-oxo-~{N}'-(3-quinolyl)nonanediamide

SMILES c1ccc2c(c1)cc(cn2)NC(=O)CCCCCCC(=O)C(=O)NC

Canonical_SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1cnc2c(c1)cccc2

InChI 1/C19H23N3O3/c1-20-19(25)17(23)10-4-2-3-5-11-18(24)22-15-12-14-8-6-7-9-16(14)21-13-15/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,25)(H,22,24)/f/h20,22H

InChI_3D 1S/C19H23N3O3/c1-20-19(25)17(23)10-4-2-3-5-11-18(24)22-15-12-14-8-6-7-9-16(14)21-13-15/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,25)(H,22,24)

AuxInfo 1/1/N:13,18,19,16,17,1,2,3,4,14,15,5,6,7,9,8,10,12,11,22,20,21,23,25,24/F:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;;s10;;;s10;s12;s14;s15;s16;s17s18;d6s8;s9s12;s11s13;d10;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;11.255,-3.551,0;11.2493,-4.551,0;5.2125,-.017,0;12.1069,-6.0558,0;10.3918,-3.0461,0;6.0757,-.5219,0;9.5286,-2.5413,0;6.9389,-1.0267,0;8.6653,-2.0364,0;7.8021,-1.5316,0;2.6125,1.5125,0;4.3437,-.5122,0;12.1126,-5.0558,0;12.1238,-3.0559,0;10.3805,-5.0461,0;5.2181,.983,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;12.6069,-6.0586,0;11.6069,-6.053,0;12.1041,-6.5558,0;10.1393,-3.4777,0;10.6442,-2.6145,0;6.3282,-.0903,0;5.8233,-.9535,0;9.2761,-2.9729,0;9.781,-2.1097,0;7.1914,-.5951,0;6.6865,-1.4583,0;8.4129,-2.468,0;8.9178,-1.6048,0;8.0546,-1.1,0;7.5497,-1.9632,0;4.3409,-1.0121,0;12.547,-4.8083,0;

Duplicates CHEMBL111898

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111898.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111898.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111898.sdf

Formula	C₁₉H₂₃N₃O₃
MW	341.41
InChIKey	OAIWXVOIKJSMJQ-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.2929
PSA	88.16
MR	97.7134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.58863
PM7_Total_Energy_ev	-4089.11369
PM7_Electronic_Energy_ev	-28398.55562
PM7_Dipole_Debye	6.90547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.157
PM7_COSMO_Area_square_ang	397.26
PM7_COSMO_Volue_cubic_ang	420.98
PM7_Electron_Affinity_ev	1.157
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.798
PM7_Global_Hardness_ev	3.899
PM7_Global_Softness_ev	0.25647601949217746
PM7_Chemical_Potential_ev	-5.056
PM7_Electronigativity_ev	5.056
PM7_Back_Donation_Energy_ev	-0.97475
PM7_Electrophilicity_ev	3.278165683508592
OPENEYE_Name	~{N}-methyl-2-oxo-~{N}'-(3-quinolyl)nonanediamide
SMILES	c1ccc2c(c1)cc(cn2)NC(=O)CCCCCCC(=O)C(=O)NC
Canonical_SMILES	CNC(=O)C(=O)CCCCCCC(=O)Nc1cnc2c(c1)cccc2
InChI	1/C19H23N3O3/c1-20-19(25)17(23)10-4-2-3-5-11-18(24)22-15-12-14-8-6-7-9-16(14)21-13-15/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,25)(H,22,24)/f/h20,22H
InChI_3D	1S/C19H23N3O3/c1-20-19(25)17(23)10-4-2-3-5-11-18(24)22-15-12-14-8-6-7-9-16(14)21-13-15/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,25)(H,22,24)
AuxInfo	1/1/N:13,18,19,16,17,1,2,3,4,14,15,5,6,7,9,8,10,12,11,22,20,21,23,25,24/F:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3s5;d4s7;d5s6;;s10;;;s10;s12;s14;s15;s16;s17s18;d6s8;s9s12;s11s13;d10;d11;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s22;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;3.4805,-.0073,0;11.255,-3.551,0;11.2493,-4.551,0;5.2125,-.017,0;12.1069,-6.0558,0;10.3918,-3.0461,0;6.0757,-.5219,0;9.5286,-2.5413,0;6.9389,-1.0267,0;8.6653,-2.0364,0;7.8021,-1.5316,0;2.6125,1.5125,0;4.3437,-.5122,0;12.1126,-5.0558,0;12.1238,-3.0559,0;10.3805,-5.0461,0;5.2181,.983,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9191,1.2491,0;12.6069,-6.0586,0;11.6069,-6.053,0;12.1041,-6.5558,0;10.1393,-3.4777,0;10.6442,-2.6145,0;6.3282,-.0903,0;5.8233,-.9535,0;9.2761,-2.9729,0;9.781,-2.1097,0;7.1914,-.5951,0;6.6865,-1.4583,0;8.4129,-2.468,0;8.9178,-1.6048,0;8.0546,-1.1,0;7.5497,-1.9632,0;4.3409,-1.0121,0;12.547,-4.8083,0;
Duplicates	CHEMBL111898
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111898.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111898.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111898.sdf