CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102294_t1 (2441)

Formula C₁₈H₂₂ClFN₂O₂

MW 352.84

InChIKey MJEPSSPSJCNJJY-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 4.8018

PSA 61.96

MR 96.1819

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.29082

PM7_Total_Energy_ev -4204.56227

PM7_Electronic_Energy_ev -29813.96546

PM7_Dipole_Debye 3.28685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.346

PM7_LUMO_Energy_ev -1.494

PM7_COSMO_Area_square_ang 384.49

PM7_COSMO_Volue_cubic_ang 422.17

PM7_Electron_Affinity_ev 1.494

PM7_Ionization_Energy_ev 9.346

PM7_Energy_Gap_ev 7.852

PM7_Global_Hardness_ev 3.926

PM7_Global_Softness_ev 0.2547121752419766

PM7_Chemical_Potential_ev -5.42

PM7_Electronigativity_ev 5.42

PM7_Back_Donation_Energy_ev -0.9815

PM7_Electrophilicity_ev 3.7412633723892004

OPENEYE_Name 7-chloro-6-fluoro-~{N}-octyl-4-oxo-1~{H}-quinoline-3-carboxamide

SMILES c1c2c(cc(c1F)Cl)[nH]cc(c2=O)C(=O)NCCCCCCCC

Canonical_SMILES CCCCCCCCNC(=O)c1c[nH]c2c(c1=O)cc(c(c2)Cl)F

InChI 1/C18H22ClFN2O2/c1-2-3-4-5-6-7-8-21-18(24)13-11-22-16-10-14(19)15(20)9-12(16)17(13)23/h9-11H,2-8H2,1H3,(H,21,24)(H,22,23)/f/h21-22H

InChI_3D 1S/C18H22ClFN2O2/c1-2-3-4-5-6-7-8-21-18(24)13-11-22-16-10-14(19)15(20)9-12(16)17(13)23/h9-11H,2-8H2,1H3,(H,21,24)(H,22,23)

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,5,9,8,6,7,10,24,23,20,19,22,21/F:m/rA:46nCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2s4;s4s5;s1;s2d8;s5;;s11;s12;s13;s14;s15;s16;s17;s3s6;s10s18;d10;d7;s8;s9;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;4.3437,-.5122,0;5.2574,7.9829,0;5.2518,6.9829,0;5.2462,5.9829,0;5.2406,4.9829,0;5.235,3.9829,0;5.2294,2.9829,0;5.2238,1.9829,0;5.2181,.983,0;2.6125,1.5125,0;5.2125,-.017,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;5.7574,7.98,0;4.7574,7.9857,0;5.2602,8.4828,0;4.7518,6.9857,0;5.7518,6.9801,0;4.7462,5.9857,0;5.7462,5.9801,0;4.7406,4.9857,0;5.7406,4.9801,0;4.735,3.9857,0;5.735,3.9801,0;4.7294,2.9857,0;5.7294,2.9801,0;4.7238,1.9858,0;5.7237,1.9801,0;4.7181,.9858,0;5.7181,.9802,0;2.614,2.0125,0;5.6441,-.2695,0;

Duplicates CHEMBL102294_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102294_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102294_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102294_t1.sdf

Formula	C₁₈H₂₂ClFN₂O₂
MW	352.84
InChIKey	MJEPSSPSJCNJJY-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	4.8018
PSA	61.96
MR	96.1819
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.29082
PM7_Total_Energy_ev	-4204.56227
PM7_Electronic_Energy_ev	-29813.96546
PM7_Dipole_Debye	3.28685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.346
PM7_LUMO_Energy_ev	-1.494
PM7_COSMO_Area_square_ang	384.49
PM7_COSMO_Volue_cubic_ang	422.17
PM7_Electron_Affinity_ev	1.494
PM7_Ionization_Energy_ev	9.346
PM7_Energy_Gap_ev	7.852
PM7_Global_Hardness_ev	3.926
PM7_Global_Softness_ev	0.2547121752419766
PM7_Chemical_Potential_ev	-5.42
PM7_Electronigativity_ev	5.42
PM7_Back_Donation_Energy_ev	-0.9815
PM7_Electrophilicity_ev	3.7412633723892004
OPENEYE_Name	7-chloro-6-fluoro-~{N}-octyl-4-oxo-1~{H}-quinoline-3-carboxamide
SMILES	c1c2c(cc(c1F)Cl)[nH]cc(c2=O)C(=O)NCCCCCCCC
Canonical_SMILES	CCCCCCCCNC(=O)c1c[nH]c2c(c1=O)cc(c(c2)Cl)F
InChI	1/C18H22ClFN2O2/c1-2-3-4-5-6-7-8-21-18(24)13-11-22-16-10-14(19)15(20)9-12(16)17(13)23/h9-11H,2-8H2,1H3,(H,21,24)(H,22,23)/f/h21-22H
InChI_3D	1S/C18H22ClFN2O2/c1-2-3-4-5-6-7-8-21-18(24)13-11-22-16-10-14(19)15(20)9-12(16)17(13)23/h9-11H,2-8H2,1H3,(H,21,24)(H,22,23)
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,5,9,8,6,7,10,24,23,20,19,22,21/F:m/rA:46nCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d3;d2s4;s4s5;s1;s2d8;s5;;s11;s12;s13;s14;s15;s16;s17;s3s6;s10s18;d10;d7;s8;s9;s1;s2;s3;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:.8707,-.4993,0;.8707,1.5185,0;3.4848,1.0014,0;1.7371,0,0;3.4805,-.0073,0;1.7414,1.0089,0;2.6039,-.5053,0;;0,1.0089,0;4.3437,-.5122,0;5.2574,7.9829,0;5.2518,6.9829,0;5.2462,5.9829,0;5.2406,4.9829,0;5.235,3.9829,0;5.2294,2.9829,0;5.2238,1.9829,0;5.2181,.983,0;2.6125,1.5125,0;5.2125,-.017,0;4.3381,-1.5121,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;5.7574,7.98,0;4.7574,7.9857,0;5.2602,8.4828,0;4.7518,6.9857,0;5.7518,6.9801,0;4.7462,5.9857,0;5.7462,5.9801,0;4.7406,4.9857,0;5.7406,4.9801,0;4.735,3.9857,0;5.735,3.9801,0;4.7294,2.9857,0;5.7294,2.9801,0;4.7238,1.9858,0;5.7237,1.9801,0;4.7181,.9858,0;5.7181,.9802,0;2.614,2.0125,0;5.6441,-.2695,0;
Duplicates	CHEMBL102294_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102294_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102294_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102294_t1.sdf