CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199349 (2542307)

Formula C₂₁H₁₈ClN₃O₃S

MW 427.9

InChIKey CKNNOLYRAGGZJW-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.28188

PSA 102.44

MR 114.112

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.89931

PM7_Total_Energy_ev -4708.74476

PM7_Electronic_Energy_ev -39130.40806

PM7_Dipole_Debye 5.27044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 397.81

PM7_COSMO_Volue_cubic_ang 489.71

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 3.7575184391080616

OPENEYE_Name 2-[(2-chlorophenyl)methylsulfanyl]-4-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(n(c1=O)C)SCc2ccccc2Cl)c3ccc(c(c3)OC)OC

Canonical_SMILES N#Cc1c(nc(n(c1=O)C)SCc1ccccc1Cl)c1ccc(c(c1)OC)OC

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

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

AuxInfo 1/0/N:18,19,20,2,3,5,7,4,6,8,1,21,9,10,14,13,11,12,15,16,17,29,22,23,24,25,26,27,28/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;;;s10;t1;s15d17;s16s17s18;d16;s11s19;s12s20;s17s21;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-.8653,-.5012,0;5.1901,-1.0101,0;6.0605,-.5177,0;1.7327,-1.9989,0;4.3255,-.5076,0;1.7371,-2.9989,0;6.0664,.4875,0;-.0024,-2.0015,0;.8674,-1.4976,0;4.3314,.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;5.2019,1.0002,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.7399,-4.9989,0;-.8707,-4.5079,0;3.4668,1.0001,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8717,-4.5027,0;-.8722,-3.5079,0;2.6023,1.5026,0;5.2077,2.0002,0;5.1872,-1.5101,0;6.4917,-.7709,0;2.1654,-1.7482,0;3.8914,-.7557,0;2.1708,-3.2476,0;6.5016,.7336,0;-.435,-1.7508,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.988,-4.5648,0;1.4918,-5.433,0;2.174,-5.247,0;-.3707,-4.5071,0;-1.3707,-4.5086,0;-.87,-5.0079,0;3.7181,1.4324,0;3.2156,.5678,0;

Duplicates CHEMBL5199349

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199349.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199349.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199349.sdf

Formula	C₂₁H₁₈ClN₃O₃S
MW	427.9
InChIKey	CKNNOLYRAGGZJW-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.28188
PSA	102.44
MR	114.112
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.89931
PM7_Total_Energy_ev	-4708.74476
PM7_Electronic_Energy_ev	-39130.40806
PM7_Dipole_Debye	5.27044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	397.81
PM7_COSMO_Volue_cubic_ang	489.71
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	3.7575184391080616
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(n(c1=O)C)SCc2ccccc2Cl)c3ccc(c(c3)OC)OC
Canonical_SMILES	N#Cc1c(nc(n(c1=O)C)SCc1ccccc1Cl)c1ccc(c(c1)OC)OC
InChI	1/C21H18ClN3O3S/c1-25-20(26)15(11-23)19(13-8-9-17(27-2)18(10-13)28-3)24-21(25)29-12-14-6-4-5-7-16(14)22/h4-10H,12H2,1-3H3
InChI_3D	1S/C21H18ClN3O3S/c1-25-20(26)15(11-23)19(13-8-9-17(27-2)18(10-13)28-3)24-21(25)29-12-14-6-4-5-7-16(14)22/h4-10H,12H2,1-3H3
AuxInfo	1/0/N:18,19,20,2,3,5,7,4,6,8,1,21,9,10,14,13,11,12,15,16,17,29,22,23,24,25,26,27,28/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;;;s10;t1;s15d17;s16s17s18;d16;s11s19;s12s20;s17s21;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:-.8653,-.5012,0;5.1901,-1.0101,0;6.0605,-.5177,0;1.7327,-1.9989,0;4.3255,-.5076,0;1.7371,-2.9989,0;6.0664,.4875,0;-.0024,-2.0015,0;.8674,-1.4976,0;4.3314,.4976,0;.8673,-3.5028,0;-.0069,-3.0066,0;5.2019,1.0002,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;1.7399,-4.9989,0;-.8707,-4.5079,0;3.4668,1.0001,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.8717,-4.5027,0;-.8722,-3.5079,0;2.6023,1.5026,0;5.2077,2.0002,0;5.1872,-1.5101,0;6.4917,-.7709,0;2.1654,-1.7482,0;3.8914,-.7557,0;2.1708,-3.2476,0;6.5016,.7336,0;-.435,-1.7508,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;1.988,-4.5648,0;1.4918,-5.433,0;2.174,-5.247,0;-.3707,-4.5071,0;-1.3707,-4.5086,0;-.87,-5.0079,0;3.7181,1.4324,0;3.2156,.5678,0;
Duplicates	CHEMBL5199349
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199349.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199349.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199349.sdf