CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188915 (2530926)

Formula C₁₆H₁₁Cl₂N₃O₃S

MW 396.25

InChIKey PCQVMTBXLHTCAT-PXPUHDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.05

logP 3.8317

PSA 123.32

MR 97.6969

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.48396

PM7_Total_Energy_ev -4268.14771

PM7_Electronic_Energy_ev -30491.44419

PM7_Dipole_Debye 5.78383

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.376

PM7_LUMO_Energy_ev -1.647

PM7_COSMO_Area_square_ang 360.16

PM7_COSMO_Volue_cubic_ang 410.35

PM7_Electron_Affinity_ev 1.647

PM7_Ionization_Energy_ev 9.376

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -5.5115

PM7_Electronigativity_ev 5.5115

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 3.9302150666321647

OPENEYE_Name ~{N}-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-(2-thienyl)-1~{H}-pyrimidine-4-carboxamide

SMILES c1cc(sc1)c2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(cc3Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)CNC(=O)c1nc([nH]c(=O)c1O)c1cccs1

InChI 1/C16H11Cl2N3O3S/c17-9-4-3-8(10(18)6-9)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)/f/h19,21H

InChI_3D 1S/C16H11Cl2N3O3S/c17-9-4-3-8(10(18)6-9)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)

AuxInfo 1/1/N:1,4,2,3,6,5,16,7,8,9,10,13,12,11,15,14,24,25,19,17,18,22,21,20,23/F:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;s10;;d12;s12;s13;s7;d11s13;s11s14;s15s16;d14;d15;s12;s6s10;s8;s9;s1;s2;s3;s4;s5;s6;s16;s16;s18;s19;s22;/rC:3.6908,2.705,0;.8614,-4.4976,0;.8614,-5.4977,0;2.7108,2.4983,0;2.5965,-5.5027,0;4.1872,1.837,0;1.7334,-3.9976,0;1.7245,-6.0027,0;2.6054,-4.4976,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;3.5192,1.0923,0;1.7201,-7.0027,0;3.4729,-4.0002,0;3.8954,3.1612,0;.4288,-4.247,0;.4276,-5.7464,0;2.3402,2.8338,0;3.028,-5.7553,0;4.6844,1.7842,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;

Duplicates CHEMBL5188915

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188915.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188915.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188915.sdf

Formula	C₁₆H₁₁Cl₂N₃O₃S
MW	396.25
InChIKey	PCQVMTBXLHTCAT-PXPUHDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.05
logP	3.8317
PSA	123.32
MR	97.6969
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.48396
PM7_Total_Energy_ev	-4268.14771
PM7_Electronic_Energy_ev	-30491.44419
PM7_Dipole_Debye	5.78383
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.376
PM7_LUMO_Energy_ev	-1.647
PM7_COSMO_Area_square_ang	360.16
PM7_COSMO_Volue_cubic_ang	410.35
PM7_Electron_Affinity_ev	1.647
PM7_Ionization_Energy_ev	9.376
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-5.5115
PM7_Electronigativity_ev	5.5115
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	3.9302150666321647
OPENEYE_Name	~{N}-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-2-(2-thienyl)-1~{H}-pyrimidine-4-carboxamide
SMILES	c1cc(sc1)c2nc(c(c(=O)[nH]2)O)C(=O)NCc3ccc(cc3Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)CNC(=O)c1nc([nH]c(=O)c1O)c1cccs1
InChI	1/C16H11Cl2N3O3S/c17-9-4-3-8(10(18)6-9)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)/f/h19,21H
InChI_3D	1S/C16H11Cl2N3O3S/c17-9-4-3-8(10(18)6-9)7-19-15(23)12-13(22)16(24)21-14(20-12)11-2-1-5-25-11/h1-6,22H,7H2,(H,19,23)(H,20,21,24)
AuxInfo	1/1/N:1,4,2,3,6,5,16,7,8,9,10,13,12,11,15,14,24,25,19,17,18,22,21,20,23/F:m/rA:36nCCCCCCCCCCCCCCCCNNNOOOSClClHHHHHHHHHHH/rB:;d2;s1;;d1;s2;s3d5;s5d7;d4;s10;;d12;s12;s13;s7;d11s13;s11s14;s15s16;d14;d15;s12;s6s10;s8;s9;s1;s2;s3;s4;s5;s6;s16;s16;s18;s19;s22;/rC:3.6908,2.705,0;.8614,-4.4976,0;.8614,-5.4977,0;2.7108,2.4983,0;2.5965,-5.5027,0;4.1872,1.837,0;1.7334,-3.9976,0;1.7245,-6.0027,0;2.6054,-4.4976,0;2.6023,1.5026,0;1.7348,1.0051,0;;.8674,-.4976,0;0,1.0051,0;.8674,-1.4976,0;1.7334,-2.9976,0;1.7348,0,0;.8674,1.5126,0;1.7334,-1.9976,0;-.8675,1.5026,0;.0014,-1.9976,0;-.8653,-.5012,0;3.5192,1.0923,0;1.7201,-7.0027,0;3.4729,-4.0002,0;3.8954,3.1612,0;.4288,-4.247,0;.4276,-5.7464,0;2.3402,2.8338,0;3.028,-5.7553,0;4.6844,1.7842,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.8674,2.0126,0;2.1664,-1.7476,0;-.8646,-1.0012,0;
Duplicates	CHEMBL5188915
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188915.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188915.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188915.sdf