CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190121 (2532295)

Formula C₁₆H₂₂ClN₃O₂S

MW 355.88

InChIKey WJVAIGFWJQMAMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.7636

PSA 74.47

MR 94.463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.24506

PM7_Total_Energy_ev -3853.4213

PM7_Electronic_Energy_ev -28810.6532

PM7_Dipole_Debye 4.7194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.643

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 387.43

PM7_COSMO_Volue_cubic_ang 421.07

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 8.643

PM7_Energy_Gap_ev 8.226

PM7_Global_Hardness_ev 4.113

PM7_Global_Softness_ev 0.24313153415998054

PM7_Chemical_Potential_ev -4.53

PM7_Electronigativity_ev 4.53

PM7_Back_Donation_Energy_ev -1.02825

PM7_Electrophilicity_ev 2.4946389496717725

OPENEYE_Name 3-(2-chlorophenyl)-1-(2-ethoxyethyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole

SMILES c1ccc(c(c1)c2nc(n(n2)CCOCC)SCCOCC)Cl

Canonical_SMILES CCOCCSc1nc(nn1CCOCC)c1ccccc1Cl

InChI 1/C16H22ClN3O2S/c1-3-21-10-9-20-16(23-12-11-22-4-2)18-15(19-20)13-7-5-6-8-14(13)17/h5-8H,3-4,9-12H2,1-2H3

InChI_3D 1S/C16H22ClN3O2S/c1-3-21-10-9-20-16(23-12-11-22-4-2)18-15(19-20)13-7-5-6-8-14(13)17/h5-8H,3-4,9-12H2,1-2H3

AuxInfo 1/0/N:9,10,12,13,1,2,3,4,11,14,15,16,5,6,7,8,23,17,18,19,20,21,22/rA:45nCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;s9;s10;s11;;s15;s7d8;d7;s8s11s18;s12s14;s13s15;s8s16;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:2.1732,-1.5126,0;1.7707,-2.4281,0;1.5863,-.7029,0;.7712,-2.5349,0;.5868,-.8097,0;.1742,-1.7263,0;;-1.308,.9518,0;-.5083,6.5426,0;-5.9735,-2.0868,0;-.5022,2.5426,0;-.5068,5.5426,0;-5.2307,-1.4173,0;-.5038,3.5426,0;-3.7449,-.0784,0;-3.0021,.591,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-.5053,4.5426,0;-4.4878,-.7479,0;-2.2592,1.2604,0;-.8202,-1.8325,0;2.6704,-1.4595,0;2.0659,-2.8317,0;1.7896,-.2461,0;.57,-2.9926,0;-.0083,6.5434,0;-1.0083,6.5418,0;-.5091,7.0426,0;-5.6388,-2.4582,0;-6.3082,-1.7153,0;-6.345,-2.4215,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.0068,5.5434,0;-1.0068,5.5418,0;-5.5654,-1.0459,0;-4.8959,-1.7888,0;-1.0038,3.5418,0;-.0038,3.5434,0;-3.4102,-.4499,0;-4.0796,.293,0;-3.3368,.9624,0;-2.6673,.2196,0;

Duplicates CHEMBL5190121

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190121.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190121.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190121.sdf

Formula	C₁₆H₂₂ClN₃O₂S
MW	355.88
InChIKey	WJVAIGFWJQMAMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.7636
PSA	74.47
MR	94.463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.24506
PM7_Total_Energy_ev	-3853.4213
PM7_Electronic_Energy_ev	-28810.6532
PM7_Dipole_Debye	4.7194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.643
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	387.43
PM7_COSMO_Volue_cubic_ang	421.07
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	8.643
PM7_Energy_Gap_ev	8.226
PM7_Global_Hardness_ev	4.113
PM7_Global_Softness_ev	0.24313153415998054
PM7_Chemical_Potential_ev	-4.53
PM7_Electronigativity_ev	4.53
PM7_Back_Donation_Energy_ev	-1.02825
PM7_Electrophilicity_ev	2.4946389496717725
OPENEYE_Name	3-(2-chlorophenyl)-1-(2-ethoxyethyl)-5-(2-ethoxyethylsulfanyl)-1,2,4-triazole
SMILES	c1ccc(c(c1)c2nc(n(n2)CCOCC)SCCOCC)Cl
Canonical_SMILES	CCOCCSc1nc(nn1CCOCC)c1ccccc1Cl
InChI	1/C16H22ClN3O2S/c1-3-21-10-9-20-16(23-12-11-22-4-2)18-15(19-20)13-7-5-6-8-14(13)17/h5-8H,3-4,9-12H2,1-2H3
InChI_3D	1S/C16H22ClN3O2S/c1-3-21-10-9-20-16(23-12-11-22-4-2)18-15(19-20)13-7-5-6-8-14(13)17/h5-8H,3-4,9-12H2,1-2H3
AuxInfo	1/0/N:9,10,12,13,1,2,3,4,11,14,15,16,5,6,7,8,23,17,18,19,20,21,22/rA:45nCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;;s9;s10;s11;;s15;s7d8;d7;s8s11s18;s12s14;s13s15;s8s16;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:2.1732,-1.5126,0;1.7707,-2.4281,0;1.5863,-.7029,0;.7712,-2.5349,0;.5868,-.8097,0;.1742,-1.7263,0;;-1.308,.9518,0;-.5083,6.5426,0;-5.9735,-2.0868,0;-.5022,2.5426,0;-.5068,5.5426,0;-5.2307,-1.4173,0;-.5038,3.5426,0;-3.7449,-.0784,0;-3.0021,.591,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-.5053,4.5426,0;-4.4878,-.7479,0;-2.2592,1.2604,0;-.8202,-1.8325,0;2.6704,-1.4595,0;2.0659,-2.8317,0;1.7896,-.2461,0;.57,-2.9926,0;-.0083,6.5434,0;-1.0083,6.5418,0;-.5091,7.0426,0;-5.6388,-2.4582,0;-6.3082,-1.7153,0;-6.345,-2.4215,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.0068,5.5434,0;-1.0068,5.5418,0;-5.5654,-1.0459,0;-4.8959,-1.7888,0;-1.0038,3.5418,0;-.0038,3.5434,0;-3.4102,-.4499,0;-4.0796,.293,0;-3.3368,.9624,0;-2.6673,.2196,0;
Duplicates	CHEMBL5190121
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190121.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190121.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190121.sdf