CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188534 (2530520)

Formula C₁₉H₁₂ClN₃O₃S

MW 397.84

InChIKey JERSOQRUJKBMNT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

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 3.98

logP 3.98298

PSA 113.3

MR 102.29

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.43051

PM7_Total_Energy_ev -4381.87108

PM7_Electronic_Energy_ev -33454.57924

PM7_Dipole_Debye 6.77643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.226

PM7_LUMO_Energy_ev -1.689

PM7_COSMO_Area_square_ang 359.5

PM7_COSMO_Volue_cubic_ang 427.51

PM7_Electron_Affinity_ev 1.689

PM7_Ionization_Energy_ev 9.226

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -5.4575

PM7_Electronigativity_ev 5.4575

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 3.9517455552607137

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

SMILES C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc4c(c3)OCO4

Canonical_SMILES N#Cc1c(=O)[nH]c(nc1c1ccc2c(c1)OCO2)SCc1ccccc1Cl

InChI 1/C19H12ClN3O3S/c20-14-4-2-1-3-12(14)9-27-19-22-17(13(8-21)18(24)23-19)11-5-6-15-16(7-11)26-10-25-15/h1-7H,9-10H2,(H,22,23,24)/f/h23H

InChI_3D 1S/C19H12ClN3O3S/c20-14-4-2-1-3-12(14)9-27-19-22-17(13(8-21)18(24)23-19)11-5-6-15-16(7-11)26-10-25-15/h1-7H,9-10H2,(H,22,23,24)

AuxInfo 1/1/N:2,3,5,7,4,6,8,1,19,18,9,10,14,13,11,12,15,16,17,27,20,21,22,23,24,25,26/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;s10;t1;s15d17;s16s17;d16;s11s18;s12s18;s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s22;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7377,-2.0017,0;1.7375,4.0051,0;1.7422,-3.0074,0;3.4755,5.0052,0;.0015,-1.9991,0;.8674,-1.4976,0;2.608,3.5026,0;.8676,-3.5039,0;-.0038,-2.9992,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.3449,-4.5926,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.6567,-4.4886,0;-.7533,-3.6719,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;2.1704,-1.7511,0;1.3041,3.7557,0;2.1748,-3.258,0;3.9077,5.2565,0;-.431,-1.7483,0;-.2416,-5.0818,0;-.8207,-4.7464,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates CHEMBL5188534

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188534.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188534.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188534.sdf

Formula	C₁₉H₁₂ClN₃O₃S
MW	397.84
InChIKey	JERSOQRUJKBMNT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
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	3.98
logP	3.98298
PSA	113.3
MR	102.29
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.43051
PM7_Total_Energy_ev	-4381.87108
PM7_Electronic_Energy_ev	-33454.57924
PM7_Dipole_Debye	6.77643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.226
PM7_LUMO_Energy_ev	-1.689
PM7_COSMO_Area_square_ang	359.5
PM7_COSMO_Volue_cubic_ang	427.51
PM7_Electron_Affinity_ev	1.689
PM7_Ionization_Energy_ev	9.226
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-5.4575
PM7_Electronigativity_ev	5.4575
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	3.9517455552607137
OPENEYE_Name	4-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methylsulfanyl]-6-oxo-1~{H}-pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc([nH]c1=O)SCc2ccccc2Cl)c3ccc4c(c3)OCO4
Canonical_SMILES	N#Cc1c(=O)[nH]c(nc1c1ccc2c(c1)OCO2)SCc1ccccc1Cl
InChI	1/C19H12ClN3O3S/c20-14-4-2-1-3-12(14)9-27-19-22-17(13(8-21)18(24)23-19)11-5-6-15-16(7-11)26-10-25-15/h1-7H,9-10H2,(H,22,23,24)/f/h23H
InChI_3D	1S/C19H12ClN3O3S/c20-14-4-2-1-3-12(14)9-27-19-22-17(13(8-21)18(24)23-19)11-5-6-15-16(7-11)26-10-25-15/h1-7H,9-10H2,(H,22,23,24)
AuxInfo	1/1/N:2,3,5,7,4,6,8,1,19,18,9,10,14,13,11,12,15,16,17,27,20,21,22,23,24,25,26/F:m/rA:39nCCCCCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;s4d8;d5;s6;s8d11;d7s10;s1;s9d14;s14;;;s10;t1;s15d17;s16s17;d16;s11s18;s12s18;s17s19;s13;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s22;/rC:-.8653,-.5012,0;1.7403,5.0052,0;2.6049,5.5077,0;1.7377,-2.0017,0;1.7375,4.0051,0;1.7422,-3.0074,0;3.4755,5.0052,0;.0015,-1.9991,0;.8674,-1.4976,0;2.608,3.5026,0;.8676,-3.5039,0;-.0038,-2.9992,0;3.4814,4.0001,0;;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.3449,-4.5926,0;2.6052,2.5026,0;-1.7307,-1.0024,0;1.7348,0,0;.8674,1.5126,0;-.8675,1.5026,0;.6567,-4.4886,0;-.7533,-3.6719,0;2.6023,1.5026,0;4.3475,3.5001,0;1.3073,5.2551,0;2.6041,6.0077,0;2.1704,-1.7511,0;1.3041,3.7557,0;2.1748,-3.258,0;3.9077,5.2565,0;-.431,-1.7483,0;-.2416,-5.0818,0;-.8207,-4.7464,0;3.1052,2.5011,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	CHEMBL5188534
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188534.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188534.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188534.sdf