CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189817 (2531944)

Formula C₁₈H₁₆ClFN₂O₂

MW 346.79

InChIKey MJNCQQGUQVPWGD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 4.3702

PSA 41.57

MR 93.6667

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.59775

PM7_Total_Energy_ev -4120.33512

PM7_Electronic_Energy_ev -28642.02748

PM7_Dipole_Debye 3.61666

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.589

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 352.1

PM7_COSMO_Volue_cubic_ang 405

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 8.589

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 2.515682365961633

OPENEYE_Name methyl ~{N}-[3-chloro-4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate

SMILES C#CCN(c1ccc(cc1Cl)NC(=O)OC)Cc2ccc(cc2)F

Canonical_SMILES C#CCN(c1ccc(cc1Cl)NC(=O)OC)Cc1ccc(cc1)F

InChI 1/C18H16ClFN2O2/c1-3-10-22(12-13-4-6-14(20)7-5-13)17-9-8-15(11-16(17)19)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H16ClFN2O2/c1-3-10-22(12-13-4-6-14(20)7-5-13)17-9-8-15(11-16(17)19)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)

AuxInfo 1/1/N:1,16,2,3,4,7,8,5,6,17,9,18,10,13,11,14,12,15,24,23,19,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s3d4;s5d9;s6;s7d8;s9d12;;;s2;s10;s11s15;s12s17s18;d15;s15s16;s13;s14;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;1.7291,-4.0053,0;.8631,-3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,-2.5051,0;;2.5981,-3.5103,0;.866,-2.5,0;0,2.0104,0;1.735,-1.9949,0;3.4575,-5.0141,0;4.3169,-6.5179,0;-.866,-2.5,0;0,-1,0;3.4619,-4.0141,0;0,-2,0;2.5892,-5.5103,0;4.3213,-5.5179,0;0,3.0104,0;1.738,-.9949,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7276,-4.5053,0;.4297,-3.7545,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-2.2577,0;4.8169,-6.5201,0;3.8169,-6.5157,0;4.3147,-7.0179,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;3.896,-3.766,0;

Duplicates CHEMBL5189817

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189817.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189817.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189817.sdf

Formula	C₁₈H₁₆ClFN₂O₂
MW	346.79
InChIKey	MJNCQQGUQVPWGD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	4.3702
PSA	41.57
MR	93.6667
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.59775
PM7_Total_Energy_ev	-4120.33512
PM7_Electronic_Energy_ev	-28642.02748
PM7_Dipole_Debye	3.61666
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.589
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	352.1
PM7_COSMO_Volue_cubic_ang	405
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	8.589
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	2.515682365961633
OPENEYE_Name	methyl ~{N}-[3-chloro-4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]phenyl]carbamate
SMILES	C#CCN(c1ccc(cc1Cl)NC(=O)OC)Cc2ccc(cc2)F
Canonical_SMILES	C#CCN(c1ccc(cc1Cl)NC(=O)OC)Cc1ccc(cc1)F
InChI	1/C18H16ClFN2O2/c1-3-10-22(12-13-4-6-14(20)7-5-13)17-9-8-15(11-16(17)19)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H16ClFN2O2/c1-3-10-22(12-13-4-6-14(20)7-5-13)17-9-8-15(11-16(17)19)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)
AuxInfo	1/1/N:1,16,2,3,4,7,8,5,6,17,9,18,10,13,11,14,12,15,24,23,19,20,21,22/E:(4,5)(6,7)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:t1;;;;d5;d3;s4;;s3d4;s5d9;s6;s7d8;s9d12;;;s2;s10;s11s15;s12s17s18;d15;s15s16;s13;s14;s1;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s18;s19;/rC:-2.5981,-3.5,0;-1.7321,-3,0;-.8675,.4975,0;.8675,.4975,0;1.7291,-4.0053,0;.8631,-3.5052,0;-.8675,1.5027,0;.8675,1.5027,0;2.601,-2.5051,0;;2.5981,-3.5103,0;.866,-2.5,0;0,2.0104,0;1.735,-1.9949,0;3.4575,-5.0141,0;4.3169,-6.5179,0;-.866,-2.5,0;0,-1,0;3.4619,-4.0141,0;0,-2,0;2.5892,-5.5103,0;4.3213,-5.5179,0;0,3.0104,0;1.738,-.9949,0;-3.0311,-3.75,0;-1.3001,.2469,0;1.3001,.2469,0;1.7276,-4.5053,0;.4297,-3.7545,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0355,-2.2577,0;4.8169,-6.5201,0;3.8169,-6.5157,0;4.3147,-7.0179,0;-1.116,-2.067,0;-.616,-2.933,0;.5,-1,0;-.5,-1,0;3.896,-3.766,0;
Duplicates	CHEMBL5189817
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189817.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189817.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189817.sdf