CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190686 (2532933)

Formula C₂₁H₁₆ClN₃O₂S₂

MW 441.95

InChIKey APFNHVLSKHGTGM-JAFMVTPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 6.5667

PSA 154.69

MR 120.131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.39734

PM7_Total_Energy_ev -4565.10741

PM7_Electronic_Energy_ev -35494.10306

PM7_Dipole_Debye 3.54622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -1.528

PM7_COSMO_Area_square_ang 421.81

PM7_COSMO_Volue_cubic_ang 479.95

PM7_Electron_Affinity_ev 1.528

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 6.97

PM7_Global_Hardness_ev 3.485

PM7_Global_Softness_ev 0.28694404591104733

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -0.87125

PM7_Electrophilicity_ev 3.6054761836441895

OPENEYE_Name 4-[5-[(3-aminophenyl)methylcarbamoyl]-2-thienyl]-5-chloro-benzothiophene-2-carboxamide

SMILES c1cc(cc(c1)N)CNC(=O)c2ccc(s2)c3c4cc(sc4ccc3Cl)C(=O)N

Canonical_SMILES Nc1cccc(c1)CNC(=O)c1ccc(s1)c1c(Cl)ccc2c1cc(s2)C(=O)N

InChI 1/C21H16ClN3O2S2/c22-14-4-5-15-13(9-18(28-15)20(24)26)19(14)16-6-7-17(29-16)21(27)25-10-11-2-1-3-12(23)8-11/h1-9H,10,23H2,(H2,24,26)(H,25,27)/f/h25H,24H2

InChI_3D 1S/C21H16ClN3O2S2/c22-14-4-5-15-13(9-18(28-15)20(24)26)19(14)16-6-7-17(29-16)21(27)25-10-11-2-1-3-12(23)8-11/h1-9H,10,23H2,(H2,24,26)(H,25,27)

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,21,12,13,10,15,14,16,17,18,11,20,19,29,22,23,24,26,25,27,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOSSClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;;s8;s10;s2d9;d3s9;s4d10;s5d11;d6s11;d7;d8;s17;s18;s12;s13;s20;s19s21;d19;d20;s14s18;s16s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;/rC:5.7034,-6.0748,0;5.114,-5.267,0;5.2938,-6.9928,0;.868,1.5138,0;0,1.0058,0;.0564,-2.0827,0;.365,-3.0354,0;2.6938,-.3125,0;3.7094,-6.2857,0;1.736,-.0012,0;.868,-.4978,0;4.119,-5.3677,0;4.2947,-7.1028,0;1.736,1.0058,0;;.8675,-1.4978,0;1.3666,-3.0388,0;3.2858,.5023,0;1.9525,-3.8492,0;4.2858,.5024,0;3.5331,-4.5574,0;3.8871,-8.016,0;4.7857,1.3684,0;2.9472,-3.747,0;1.5436,-4.7618,0;4.7859,-.3636,0;2.6938,1.3169,0;1.6783,-2.0838,0;-.8653,-.5013,0;6.2006,-6.0223,0;5.3178,-4.8104,0;5.5885,-7.3967,0;.868,2.0138,0;-.4337,1.2545,0;-.4187,-1.9271,0;.0703,-3.4393,0;2.8483,-.788,0;3.2119,-6.336,0;3.1279,-4.8503,0;3.9383,-4.2644,0;4.1806,-8.4208,0;3.3898,-8.0679,0;4.5357,1.8014,0;5.2857,1.3684,0;3.1517,-3.2907,0;

Duplicates CHEMBL5190686

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190686.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190686.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190686.sdf

Formula	C₂₁H₁₆ClN₃O₂S₂
MW	441.95
InChIKey	APFNHVLSKHGTGM-JAFMVTPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	6.5667
PSA	154.69
MR	120.131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.39734
PM7_Total_Energy_ev	-4565.10741
PM7_Electronic_Energy_ev	-35494.10306
PM7_Dipole_Debye	3.54622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-1.528
PM7_COSMO_Area_square_ang	421.81
PM7_COSMO_Volue_cubic_ang	479.95
PM7_Electron_Affinity_ev	1.528
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	6.97
PM7_Global_Hardness_ev	3.485
PM7_Global_Softness_ev	0.28694404591104733
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-0.87125
PM7_Electrophilicity_ev	3.6054761836441895
OPENEYE_Name	4-[5-[(3-aminophenyl)methylcarbamoyl]-2-thienyl]-5-chloro-benzothiophene-2-carboxamide
SMILES	c1cc(cc(c1)N)CNC(=O)c2ccc(s2)c3c4cc(sc4ccc3Cl)C(=O)N
Canonical_SMILES	Nc1cccc(c1)CNC(=O)c1ccc(s1)c1c(Cl)ccc2c1cc(s2)C(=O)N
InChI	1/C21H16ClN3O2S2/c22-14-4-5-15-13(9-18(28-15)20(24)26)19(14)16-6-7-17(29-16)21(27)25-10-11-2-1-3-12(23)8-11/h1-9H,10,23H2,(H2,24,26)(H,25,27)/f/h25H,24H2
InChI_3D	1S/C21H16ClN3O2S2/c22-14-4-5-15-13(9-18(28-15)20(24)26)19(14)16-6-7-17(29-16)21(27)25-10-11-2-1-3-12(23)8-11/h1-9H,10,23H2,(H2,24,26)(H,25,27)
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,21,12,13,10,15,14,16,17,18,11,20,19,29,22,23,24,26,25,27,28/F:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNOOSSClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s6;;;s8;s10;s2d9;d3s9;s4d10;s5d11;d6s11;d7;d8;s17;s18;s12;s13;s20;s19s21;d19;d20;s14s18;s16s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;/rC:5.7034,-6.0748,0;5.114,-5.267,0;5.2938,-6.9928,0;.868,1.5138,0;0,1.0058,0;.0564,-2.0827,0;.365,-3.0354,0;2.6938,-.3125,0;3.7094,-6.2857,0;1.736,-.0012,0;.868,-.4978,0;4.119,-5.3677,0;4.2947,-7.1028,0;1.736,1.0058,0;;.8675,-1.4978,0;1.3666,-3.0388,0;3.2858,.5023,0;1.9525,-3.8492,0;4.2858,.5024,0;3.5331,-4.5574,0;3.8871,-8.016,0;4.7857,1.3684,0;2.9472,-3.747,0;1.5436,-4.7618,0;4.7859,-.3636,0;2.6938,1.3169,0;1.6783,-2.0838,0;-.8653,-.5013,0;6.2006,-6.0223,0;5.3178,-4.8104,0;5.5885,-7.3967,0;.868,2.0138,0;-.4337,1.2545,0;-.4187,-1.9271,0;.0703,-3.4393,0;2.8483,-.788,0;3.2119,-6.336,0;3.1279,-4.8503,0;3.9383,-4.2644,0;4.1806,-8.4208,0;3.3898,-8.0679,0;4.5357,1.8014,0;5.2857,1.3684,0;3.1517,-3.2907,0;
Duplicates	CHEMBL5190686
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190686.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190686.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190686.sdf