CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198998 (2541949)

Formula C₁₉H₁₄ClN₃O₂S

MW 383.85

InChIKey BGXXBBGEOZNWNX-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.26288

PSA 104.07

MR 102.719

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.74749

PM7_Total_Energy_ev -4114.27696

PM7_Electronic_Energy_ev -31318.63757

PM7_Dipole_Debye 6.94229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -1.607

PM7_COSMO_Area_square_ang 367.09

PM7_COSMO_Volue_cubic_ang 431.79

PM7_Electron_Affinity_ev 1.607

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 7.77

PM7_Global_Hardness_ev 3.885

PM7_Global_Softness_ev 0.2574002574002574

PM7_Chemical_Potential_ev -5.492

PM7_Electronigativity_ev 5.492

PM7_Back_Donation_Energy_ev -0.97125

PM7_Electrophilicity_ev 3.881861518661519

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

SMILES C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc(cc3)OC

Canonical_SMILES N#Cc1c(=O)[nH]c(nc1c1ccc(cc1)OC)SCc1ccccc1Cl

InChI 1/C19H14ClN3O2S/c1-25-14-8-6-12(7-9-14)17-15(10-21)18(24)23-19(22-17)26-11-13-4-2-3-5-16(13)20/h2-9H,11H2,1H3,(H,22,23,24)/f/h23H

InChI_3D 1S/C19H14ClN3O2S/c1-25-14-8-6-12(7-9-14)17-15(10-21)18(24)23-19(22-17)26-11-13-4-2-3-5-16(13)20/h2-9H,11H2,1H3,(H,22,23,24)

AuxInfo 1/1/N:18,2,3,6,9,4,5,7,8,1,19,10,11,12,14,13,15,16,17,26,20,21,22,23,24,25/E:(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;s4d5;d6;s7d8;d9s11;s1;s10d14;s14;;;s11;t1;s15d17;s16s17;d16;s12s18;s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7375,4.0051,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4755,5.0052,0;.8674,-1.4976,0;2.608,3.5026,0;.8674,-3.508,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-5.008,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-4.508,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;2.1675,-1.7445,0;-.4328,-1.7445,0;1.3041,3.7557,0;2.1686,-3.249,0;-.4338,-3.249,0;3.9077,5.2565,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL5198998

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198998.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198998.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198998.sdf

Formula	C₁₉H₁₄ClN₃O₂S
MW	383.85
InChIKey	BGXXBBGEOZNWNX-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.26288
PSA	104.07
MR	102.719
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.74749
PM7_Total_Energy_ev	-4114.27696
PM7_Electronic_Energy_ev	-31318.63757
PM7_Dipole_Debye	6.94229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-1.607
PM7_COSMO_Area_square_ang	367.09
PM7_COSMO_Volue_cubic_ang	431.79
PM7_Electron_Affinity_ev	1.607
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	7.77
PM7_Global_Hardness_ev	3.885
PM7_Global_Softness_ev	0.2574002574002574
PM7_Chemical_Potential_ev	-5.492
PM7_Electronigativity_ev	5.492
PM7_Back_Donation_Energy_ev	-0.97125
PM7_Electrophilicity_ev	3.881861518661519
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc(cc3)OC
Canonical_SMILES	N#Cc1c(=O)[nH]c(nc1c1ccc(cc1)OC)SCc1ccccc1Cl
InChI	1/C19H14ClN3O2S/c1-25-14-8-6-12(7-9-14)17-15(10-21)18(24)23-19(22-17)26-11-13-4-2-3-5-16(13)20/h2-9H,11H2,1H3,(H,22,23,24)/f/h23H
InChI_3D	1S/C19H14ClN3O2S/c1-25-14-8-6-12(7-9-14)17-15(10-21)18(24)23-19(22-17)26-11-13-4-2-3-5-16(13)20/h2-9H,11H2,1H3,(H,22,23,24)
AuxInfo	1/1/N:18,2,3,6,9,4,5,7,8,1,19,10,11,12,14,13,15,16,17,26,20,21,22,23,24,25/E:(6,7)(8,9)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:;d2;;;s2;d4;s5;s3;s4d5;d6;s7d8;d9s11;s1;s10d14;s14;;;s11;t1;s15d17;s16s17;d16;s12s18;s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s22;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7349,-1.9951,0;-.0001,-1.9951,0;1.7375,4.0051,0;1.7349,-3.0003,0;-.0001,-3.0003,0;3.4755,5.0052,0;.8674,-1.4976,0;2.608,3.5026,0;.8674,-3.508,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-5.008,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8674,-4.508,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;2.1675,-1.7445,0;-.4328,-1.7445,0;1.3041,3.7557,0;2.1686,-3.249,0;-.4338,-3.249,0;3.9077,5.2565,0;1.9834,-4.575,0;1.4834,-5.441,0;2.1664,-5.258,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL5198998
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198998.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198998.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198998.sdf