CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194315 (2536918)

Formula C₂₁H₁₈ClN₃O₃S

MW 427.9

InChIKey JJUCKHINIBILGX-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.59

logP 4.66158

PSA 113.3

MR 114.018

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.77462

PM7_Total_Energy_ev -4708.78951

PM7_Electronic_Energy_ev -39553.45428

PM7_Dipole_Debye 7.87781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -1.819

PM7_COSMO_Area_square_ang 391.75

PM7_COSMO_Volue_cubic_ang 494.94

PM7_Electron_Affinity_ev 1.819

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -5.3425

PM7_Electronigativity_ev 5.3425

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 4.050277600397332

OPENEYE_Name 2-[(2-chlorophenyl)methylsulfanyl]-4-(3-ethoxy-4-methoxy-phenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc(c(c3)OCC)OC

Canonical_SMILES CCOc1cc(ccc1OC)c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N

InChI 1/C21H18ClN3O3S/c1-3-28-18-10-13(8-9-17(18)27-2)19-15(11-23)20(26)25-21(24-19)29-12-14-6-4-5-7-16(14)22/h4-10H,3,12H2,1-2H3,(H,24,25,26)/f/h25H

InChI_3D 1S/C21H18ClN3O3S/c1-3-28-18-10-13(8-9-17(18)27-2)19-15(11-23)20(26)25-21(24-19)29-12-14-6-4-5-7-16(14)22/h4-10H,3,12H2,1-2H3,(H,24,25,26)

AuxInfo 1/1/N:18,19,21,2,3,5,7,4,6,8,1,20,9,10,14,13,11,12,15,16,17,29,22,23,24,25,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;;s10;s18;t1;s15d17;s16s17;d16;s11s19;s12s21;s17s20;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;.0021,-1.9989,0;1.7375,4.0051,0;-.0023,-2.9989,0;3.4755,5.0052,0;1.7372,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;.8675,-3.5028,0;1.7417,-3.0066,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6041,-5.5079,0;-.0051,-4.9989,0;2.6052,2.5026,0;2.6055,-4.5079,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8631,-4.5027,0;2.607,-3.5079,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;-.4306,-1.7482,0;1.3041,3.7557,0;-.436,-3.2476,0;3.9077,5.2565,0;2.1698,-1.7508,0;2.1041,-5.5071,0;3.1041,-5.5086,0;2.6033,-6.0079,0;-.2532,-4.5648,0;.243,-5.433,0;-.4392,-5.247,0;3.1052,2.5011,0;2.1052,2.504,0;3.1055,-4.5086,0;2.1055,-4.5071,0;.8674,2.0126,0;

Duplicates CHEMBL5194315

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194315.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194315.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194315.sdf

Formula	C₂₁H₁₈ClN₃O₃S
MW	427.9
InChIKey	JJUCKHINIBILGX-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.59
logP	4.66158
PSA	113.3
MR	114.018
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.77462
PM7_Total_Energy_ev	-4708.78951
PM7_Electronic_Energy_ev	-39553.45428
PM7_Dipole_Debye	7.87781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-1.819
PM7_COSMO_Area_square_ang	391.75
PM7_COSMO_Volue_cubic_ang	494.94
PM7_Electron_Affinity_ev	1.819
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-5.3425
PM7_Electronigativity_ev	5.3425
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	4.050277600397332
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-(3-ethoxy-4-methoxy-phenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc(c(c3)OCC)OC
Canonical_SMILES	CCOc1cc(ccc1OC)c1nc(SCc2ccccc2Cl)[nH]c(=O)c1C#N
InChI	1/C21H18ClN3O3S/c1-3-28-18-10-13(8-9-17(18)27-2)19-15(11-23)20(26)25-21(24-19)29-12-14-6-4-5-7-16(14)22/h4-10H,3,12H2,1-2H3,(H,24,25,26)/f/h25H
InChI_3D	1S/C21H18ClN3O3S/c1-3-28-18-10-13(8-9-17(18)27-2)19-15(11-23)20(26)25-21(24-19)29-12-14-6-4-5-7-16(14)22/h4-10H,3,12H2,1-2H3,(H,24,25,26)
AuxInfo	1/1/N:18,19,21,2,3,5,7,4,6,8,1,20,9,10,14,13,11,12,15,16,17,29,22,23,24,25,26,27,28/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;;s10;s18;t1;s15d17;s16s17;d16;s11s19;s12s21;s17s20;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;.0021,-1.9989,0;1.7375,4.0051,0;-.0023,-2.9989,0;3.4755,5.0052,0;1.7372,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;.8675,-3.5028,0;1.7417,-3.0066,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;2.6041,-5.5079,0;-.0051,-4.9989,0;2.6052,2.5026,0;2.6055,-4.5079,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8631,-4.5027,0;2.607,-3.5079,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;-.4306,-1.7482,0;1.3041,3.7557,0;-.436,-3.2476,0;3.9077,5.2565,0;2.1698,-1.7508,0;2.1041,-5.5071,0;3.1041,-5.5086,0;2.6033,-6.0079,0;-.2532,-4.5648,0;.243,-5.433,0;-.4392,-5.247,0;3.1052,2.5011,0;2.1052,2.504,0;3.1055,-4.5086,0;2.1055,-4.5071,0;.8674,2.0126,0;
Duplicates	CHEMBL5194315
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194315.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194315.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194315.sdf