CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185355 (2527135)

Formula C₁₉H₁₆Cl₂N₂OS

MW 391.31

InChIKey DROZGTMBCBKFRW-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.7

logP 6.2487

PSA 83.36

MR 106.47

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.84203

PM7_Total_Energy_ev -3928.27839

PM7_Electronic_Energy_ev -29387.0424

PM7_Dipole_Debye 3.63856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.551

PM7_LUMO_Energy_ev -0.767

PM7_COSMO_Area_square_ang 382.74

PM7_COSMO_Volue_cubic_ang 441.11

PM7_Electron_Affinity_ev 0.767

PM7_Ionization_Energy_ev 8.551

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 2.788576695786228

OPENEYE_Name 2-amino-5-(4-chlorophenyl)-~{N}-[2-(4-chlorophenyl)ethyl]thiophene-3-carboxamide

SMILES c1cc(ccc1c2cc(c(s2)N)C(=O)NCCc3ccc(cc3)Cl)Cl

Canonical_SMILES Clc1ccc(cc1)CCNC(=O)c1cc(sc1N)c1ccc(cc1)Cl

InChI 1/C19H16Cl2N2OS/c20-14-5-1-12(2-6-14)9-10-23-19(24)16-11-17(25-18(16)22)13-3-7-15(21)8-4-13/h1-8,11H,9-10,22H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H16Cl2N2OS/c20-14-5-1-12(2-6-14)9-10-23-19(24)16-11-17(25-18(16)22)13-3-7-15(21)8-4-13/h1-8,11H,9-10,22H2,(H,23,24)

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,18,19,9,12,10,14,13,11,15,16,17,25,24,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOSClClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;s11;s12;s18;s16;s17s19;d17;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;5.3378,-3.0294,0;3.9329,-4.0475,0;-2.9548,.899,0;-2.4193,2.5493,0;5.9276,-3.8433,0;4.5227,-4.8614,0;;-1.2577,1.2604,0;1.0015,0,0;4.3434,-3.1356,0;-3.1699,1.8809,0;5.5231,-4.7634,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;3.7566,-2.3258,0;3.1698,-1.5161,0;2.2648,1.2595,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-4.1211,2.1895,0;6.1099,-5.5732,0;-1.8938,.0999,0;-1.0912,2.5733,0;5.541,-2.5725,0;3.4355,-4.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;6.4248,-3.7902,0;4.3175,-5.3173,0;-.2944,-.4041,0;3.3517,-2.6193,0;4.1614,-2.0324,0;2.7649,-1.8095,0;3.5746,-1.2227,0;2.3694,1.7484,0;2.6359,.9244,0;2.7869,-.2499,0;

Duplicates CHEMBL5185355

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185355.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185355.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185355.sdf

Formula	C₁₉H₁₆Cl₂N₂OS
MW	391.31
InChIKey	DROZGTMBCBKFRW-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.7
logP	6.2487
PSA	83.36
MR	106.47
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.84203
PM7_Total_Energy_ev	-3928.27839
PM7_Electronic_Energy_ev	-29387.0424
PM7_Dipole_Debye	3.63856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.551
PM7_LUMO_Energy_ev	-0.767
PM7_COSMO_Area_square_ang	382.74
PM7_COSMO_Volue_cubic_ang	441.11
PM7_Electron_Affinity_ev	0.767
PM7_Ionization_Energy_ev	8.551
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	2.788576695786228
OPENEYE_Name	2-amino-5-(4-chlorophenyl)-~{N}-[2-(4-chlorophenyl)ethyl]thiophene-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(s2)N)C(=O)NCCc3ccc(cc3)Cl)Cl
Canonical_SMILES	Clc1ccc(cc1)CCNC(=O)c1cc(sc1N)c1ccc(cc1)Cl
InChI	1/C19H16Cl2N2OS/c20-14-5-1-12(2-6-14)9-10-23-19(24)16-11-17(25-18(16)22)13-3-7-15(21)8-4-13/h1-8,11H,9-10,22H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H16Cl2N2OS/c20-14-5-1-12(2-6-14)9-10-23-19(24)16-11-17(25-18(16)22)13-3-7-15(21)8-4-13/h1-8,11H,9-10,22H2,(H,23,24)
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,18,19,9,12,10,14,13,11,15,16,17,25,24,20,21,22,23/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNOSClClHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s9;s3d4;s5d6;s7d8;d9s10;d11;s11;s12;s18;s16;s17s19;d17;s15s16;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;5.3378,-3.0294,0;3.9329,-4.0475,0;-2.9548,.899,0;-2.4193,2.5493,0;5.9276,-3.8433,0;4.5227,-4.8614,0;;-1.2577,1.2604,0;1.0015,0,0;4.3434,-3.1356,0;-3.1699,1.8809,0;5.5231,-4.7634,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;3.7566,-2.3258,0;3.1698,-1.5161,0;2.2648,1.2595,0;2.583,-.7064,0;1.1805,-1.7228,0;.5008,1.5426,0;-4.1211,2.1895,0;6.1099,-5.5732,0;-1.8938,.0999,0;-1.0912,2.5733,0;5.541,-2.5725,0;3.4355,-4.0984,0;-3.3252,.5632,0;-2.522,3.0387,0;6.4248,-3.7902,0;4.3175,-5.3173,0;-.2944,-.4041,0;3.3517,-2.6193,0;4.1614,-2.0324,0;2.7649,-1.8095,0;3.5746,-1.2227,0;2.3694,1.7484,0;2.6359,.9244,0;2.7869,-.2499,0;
Duplicates	CHEMBL5185355
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185355.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185355.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185355.sdf