CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187945 (2529883)

Formula C₂₀H₁₆ClN₃O₃S

MW 413.88

InChIKey QPEYXNFNQNVEQZ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

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 4.19

logP 4.27148

PSA 113.3

MR 109.211

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.0462

PM7_Total_Energy_ev -4558.94193

PM7_Electronic_Energy_ev -36381.87549

PM7_Dipole_Debye 6.61395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.03

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 388.05

PM7_COSMO_Volue_cubic_ang 462.13

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 9.03

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -5.3

PM7_Electronigativity_ev 5.3

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.765415549597855

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

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

Canonical_SMILES N#Cc1c(=O)[nH]c(nc1c1ccc(c(c1)OC)OC)SCc1ccccc1Cl

InChI 1/C20H16ClN3O3S/c1-26-16-8-7-12(9-17(16)27-2)18-14(10-22)19(25)24-20(23-18)28-11-13-5-3-4-6-15(13)21/h3-9H,11H2,1-2H3,(H,23,24,25)/f/h24H

InChI_3D 1S/C20H16ClN3O3S/c1-26-16-8-7-12(9-17(16)27-2)18-14(10-22)19(25)24-20(23-18)28-11-13-5-3-4-6-15(13)21/h3-9H,11H2,1-2H3,(H,23,24,25)

AuxInfo 1/1/N:18,19,2,3,5,7,4,6,8,1,20,9,10,14,13,11,12,15,16,17,28,21,22,23,24,25,26,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;;s10;t1;s15d17;s16s17;d16;s11s18;s12s19;s17s20;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7327,-1.9989,0;1.7375,4.0051,0;1.7371,-2.9989,0;3.4755,5.0052,0;-.0024,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7399,-4.9989,0;-.8707,-4.5079,0;2.6052,2.5026,0;-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;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;2.1654,-1.7482,0;1.3041,3.7557,0;2.1708,-3.2476,0;3.9077,5.2565,0;-.435,-1.7508,0;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;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL5187945

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187945.sdf

Formula	C₂₀H₁₆ClN₃O₃S
MW	413.88
InChIKey	QPEYXNFNQNVEQZ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
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	4.19
logP	4.27148
PSA	113.3
MR	109.211
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.0462
PM7_Total_Energy_ev	-4558.94193
PM7_Electronic_Energy_ev	-36381.87549
PM7_Dipole_Debye	6.61395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.03
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	388.05
PM7_COSMO_Volue_cubic_ang	462.13
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	9.03
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-5.3
PM7_Electronigativity_ev	5.3
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.765415549597855
OPENEYE_Name	2-[(2-chlorophenyl)methylsulfanyl]-4-(3,4-dimethoxyphenyl)-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc(c(c3)OC)OC
Canonical_SMILES	N#Cc1c(=O)[nH]c(nc1c1ccc(c(c1)OC)OC)SCc1ccccc1Cl
InChI	1/C20H16ClN3O3S/c1-26-16-8-7-12(9-17(16)27-2)18-14(10-22)19(25)24-20(23-18)28-11-13-5-3-4-6-15(13)21/h3-9H,11H2,1-2H3,(H,23,24,25)/f/h24H
InChI_3D	1S/C20H16ClN3O3S/c1-26-16-8-7-12(9-17(16)27-2)18-14(10-22)19(25)24-20(23-18)28-11-13-5-3-4-6-15(13)21/h3-9H,11H2,1-2H3,(H,23,24,25)
AuxInfo	1/1/N:18,19,2,3,5,7,4,6,8,1,20,9,10,14,13,11,12,15,16,17,28,21,22,23,24,25,26,27/F:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;;s10;t1;s15d17;s16s17;d16;s11s18;s12s19;s17s20;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s23;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7327,-1.9989,0;1.7375,4.0051,0;1.7371,-2.9989,0;3.4755,5.0052,0;-.0024,-2.0015,0;.8674,-1.4976,0;2.608,3.5026,0;.8673,-3.5028,0;-.0069,-3.0066,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;1.7399,-4.9989,0;-.8707,-4.5079,0;2.6052,2.5026,0;-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;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;2.1654,-1.7482,0;1.3041,3.7557,0;2.1708,-3.2476,0;3.9077,5.2565,0;-.435,-1.7508,0;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;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL5187945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187945.sdf