CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195515_p0 (2538245)

Formula C₁₉H₂₁ClN₄O₂S

MW 404.91

InChIKey PGZPFMIVALUYRH-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 3.9997

PSA 102.57

MR 113.301

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.09479

PM7_Total_Energy_ev -4395.69318

PM7_Electronic_Energy_ev -32962.04668

PM7_Dipole_Debye 8.23798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -0.949

PM7_COSMO_Area_square_ang 419.76

PM7_COSMO_Volue_cubic_ang 464.16

PM7_Electron_Affinity_ev 0.949

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -4.9625

PM7_Electronigativity_ev 4.9625

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.067946461940949

OPENEYE_Name 2-[1-[(2-acetamidothiazol-5-yl)methyl]-4-piperidylidene]-~{N}-(4-chlorophenyl)acetamide

SMILES c1cc(ccc1NC(=O)C=C2CCN(CC2)Cc3cnc(s3)NC(=O)C)Cl

Canonical_SMILES O=C(Nc1ccc(cc1)Cl)C=C1CCN(CC1)Cc1cnc(s1)NC(=O)C

InChI 1/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)/f/h22-23H

InChI_3D 1S/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)

AuxInfo 1/1/N:18,3,4,1,2,14,15,16,17,11,5,19,13,10,7,6,8,12,9,27,20,23,22,21,25,24,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;d10;s11;;s10;s10;s14;s15;s13;s8;s5d9;s16s17s19;s6s12;s9s13;d12;d13;s8s9;s7;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s23;/rC:2.5966,-2.4975,0;1.7291,-4,0;3.4672,-3.0001,0;2.5997,-4.5026,0;-.8108,4.5957,0;1.7321,-3,0;3.4731,-4.0052,0;0,4.0104,0;.4999,5.5509,0;;0,-1,0;.866,-1.5,0;2.081,6.2581,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;.866,-2.5,0;1.0863,6.3609,0;1.7321,-1,0;2.4893,5.3453,0;.811,4.5959,0;4.3391,-4.5052,0;2.5959,-1.9975,0;1.2958,-4.2494,0;3.8995,-2.7488,0;2.5982,-5.0026,0;-1.2861,4.4404,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;-.5,3.0104,0;.5,3.0104,0;.433,-2.75,0;.8821,6.8174,0;

Duplicates CHEMBL5195515_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p0.sdf

Formula	C₁₉H₂₁ClN₄O₂S
MW	404.91
InChIKey	PGZPFMIVALUYRH-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	3.9997
PSA	102.57
MR	113.301
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.09479
PM7_Total_Energy_ev	-4395.69318
PM7_Electronic_Energy_ev	-32962.04668
PM7_Dipole_Debye	8.23798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-0.949
PM7_COSMO_Area_square_ang	419.76
PM7_COSMO_Volue_cubic_ang	464.16
PM7_Electron_Affinity_ev	0.949
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-4.9625
PM7_Electronigativity_ev	4.9625
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.067946461940949
OPENEYE_Name	2-[1-[(2-acetamidothiazol-5-yl)methyl]-4-piperidylidene]-~{N}-(4-chlorophenyl)acetamide
SMILES	c1cc(ccc1NC(=O)C=C2CCN(CC2)Cc3cnc(s3)NC(=O)C)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1)Cl)C=C1CCN(CC1)Cc1cnc(s1)NC(=O)C
InChI	1/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)/f/h22-23H
InChI_3D	1S/C19H21ClN4O2S/c1-13(25)22-19-21-11-17(27-19)12-24-8-6-14(7-9-24)10-18(26)23-16-4-2-15(20)3-5-16/h2-5,10-11H,6-9,12H2,1H3,(H,23,26)(H,21,22,25)
AuxInfo	1/1/N:18,3,4,1,2,14,15,16,17,11,5,19,13,10,7,6,8,12,9,27,20,23,22,21,25,24,26/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;;;d10;s11;;s10;s10;s14;s15;s13;s8;s5d9;s16s17s19;s6s12;s9s13;d12;d13;s8s9;s7;s1;s2;s3;s4;s5;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s22;s23;/rC:2.5966,-2.4975,0;1.7291,-4,0;3.4672,-3.0001,0;2.5997,-4.5026,0;-.8108,4.5957,0;1.7321,-3,0;3.4731,-4.0052,0;0,4.0104,0;.4999,5.5509,0;;0,-1,0;.866,-1.5,0;2.081,6.2581,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.6674,7.0681,0;0,3.0104,0;-.5017,5.5482,0;0,2.0104,0;.866,-2.5,0;1.0863,6.3609,0;1.7321,-1,0;2.4893,5.3453,0;.811,4.5959,0;4.3391,-4.5052,0;2.5959,-1.9975,0;1.2958,-4.2494,0;3.8995,-2.7488,0;2.5982,-5.0026,0;-1.2861,4.4404,0;-.433,-1.25,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;3.0724,6.7749,0;2.2624,7.3613,0;2.9606,7.4732,0;-.5,3.0104,0;.5,3.0104,0;.433,-2.75,0;.8821,6.8174,0;
Duplicates	CHEMBL5195515_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195515_p0.sdf