CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193052 (2535510)

Formula C₁₈H₁₂ClN₃S

MW 337.83

InChIKey DKCTZGUDTLHFOU-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.8283

PSA 66.05

MR 97.4047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.59598

PM7_Total_Energy_ev -3374.04738

PM7_Electronic_Energy_ev -24006.19454

PM7_Dipole_Debye 2.52694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 335.62

PM7_COSMO_Volue_cubic_ang 374.73

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.23

PM7_Global_Hardness_ev 3.615

PM7_Global_Softness_ev 0.2766251728907331

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -0.90375

PM7_Electrophilicity_ev 3.3235966804979253

OPENEYE_Name 4-(benzothiophen-2-yl)-~{N}-(3-chlorophenyl)pyrimidin-2-amine

SMILES c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4cccc(c4)Cl

Canonical_SMILES Clc1cccc(c1)Nc1nccc(n1)c1cc2c(s1)cccc2

InChI 1/C18H12ClN3S/c19-13-5-3-6-14(11-13)21-18-20-9-8-15(22-18)17-10-12-4-1-2-7-16(12)23-17/h1-11H,(H,20,21,22)/f/h21H

InChI_3D 1S/C18H12ClN3S/c19-13-5-3-6-14(11-13)21-18-20-9-8-15(22-18)17-10-12-4-1-2-7-16(12)23-17/h1-11H,(H,20,21,22)

AuxInfo 1/1/N:1,2,3,4,7,5,6,8,11,9,10,12,15,13,16,14,17,18,23,19,21,20,22/F:m/rA:35nCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d8;d4s9;s5d10;d6s12;d7s10;s8;d9s16;;s11d18;d16s18;s13s18;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;5.2018,.9976,0;1.8674,-3.9155,0;4.3351,1.4963,0;-.1442,-3.9153,0;5.2004,-.0076,0;;1.6822,-2.0896,0;3.4654,-.0051,0;0,1.0051,0;1.3708,-3.0474,0;3.4668,1.0001,0;.3638,-3.0474,0;4.3322,-.5141,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.0528,-2.0896,0;4.3307,-1.5141,0;1.6201,-5.2161,0;.115,-5.2171,0;5.6349,1.2476,0;2.3674,-3.9157,0;4.3358,1.9963,0;-.6442,-3.9153,0;5.6338,-.2569,0;-.4327,-.2506,0;2.1577,-1.9352,0;3.0313,-.2532,0;-.4337,1.2538,0;2.6037,2.0026,0;

Duplicates CHEMBL5193052

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193052.sdf

Formula	C₁₈H₁₂ClN₃S
MW	337.83
InChIKey	DKCTZGUDTLHFOU-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.8283
PSA	66.05
MR	97.4047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.59598
PM7_Total_Energy_ev	-3374.04738
PM7_Electronic_Energy_ev	-24006.19454
PM7_Dipole_Debye	2.52694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	335.62
PM7_COSMO_Volue_cubic_ang	374.73
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.23
PM7_Global_Hardness_ev	3.615
PM7_Global_Softness_ev	0.2766251728907331
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-0.90375
PM7_Electrophilicity_ev	3.3235966804979253
OPENEYE_Name	4-(benzothiophen-2-yl)-~{N}-(3-chlorophenyl)pyrimidin-2-amine
SMILES	c1ccc2c(c1)cc(s2)c3ccnc(n3)Nc4cccc(c4)Cl
Canonical_SMILES	Clc1cccc(c1)Nc1nccc(n1)c1cc2c(s1)cccc2
InChI	1/C18H12ClN3S/c19-13-5-3-6-14(11-13)21-18-20-9-8-15(22-18)17-10-12-4-1-2-7-16(12)23-17/h1-11H,(H,20,21,22)/f/h21H
InChI_3D	1S/C18H12ClN3S/c19-13-5-3-6-14(11-13)21-18-20-9-8-15(22-18)17-10-12-4-1-2-7-16(12)23-17/h1-11H,(H,20,21,22)
AuxInfo	1/1/N:1,2,3,4,7,5,6,8,11,9,10,12,15,13,16,14,17,18,23,19,21,20,22/F:m/rA:35nCCCCCCCCCCCCCCCCCCNNNSClHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;;d8;d4s9;s5d10;d6s12;d7s10;s8;d9s16;;s11d18;d16s18;s13s18;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:1.3695,-4.7834,0;.3637,-4.7834,0;5.2018,.9976,0;1.8674,-3.9155,0;4.3351,1.4963,0;-.1442,-3.9153,0;5.2004,-.0076,0;;1.6822,-2.0896,0;3.4654,-.0051,0;0,1.0051,0;1.3708,-3.0474,0;3.4668,1.0001,0;.3638,-3.0474,0;4.3322,-.5141,0;.8674,-.4976,0;.8674,-1.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.0528,-2.0896,0;4.3307,-1.5141,0;1.6201,-5.2161,0;.115,-5.2171,0;5.6349,1.2476,0;2.3674,-3.9157,0;4.3358,1.9963,0;-.6442,-3.9153,0;5.6338,-.2569,0;-.4327,-.2506,0;2.1577,-1.9352,0;3.0313,-.2532,0;-.4337,1.2538,0;2.6037,2.0026,0;
Duplicates	CHEMBL5193052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193052.sdf