CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185056 (2526813)

Formula C₁₉H₁₃ClFN₅S

MW 397.86

InChIKey OEDKOGQVVSSEPE-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.91

logP 6.0258

PSA 90.97

MR 107.195

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.65306

PM7_Total_Energy_ev -4347.6948

PM7_Electronic_Energy_ev -32124.98325

PM7_Dipole_Debye 2.47236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 384.18

PM7_COSMO_Volue_cubic_ang 435.24

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 3.0978866873866875

OPENEYE_Name 5-chloro-~{N}4-(4-fluorophenyl)-~{N}2-[5-(3-thienyl)-2-pyridyl]pyrimidine-2,4-diamine

SMILES c1cc(ncc1c2ccsc2)Nc3ncc(c(n3)Nc4ccc(cc4)F)Cl

Canonical_SMILES Fc1ccc(cc1)Nc1nc(ncc1Cl)Nc1ccc(cn1)c1cscc1

InChI 1/C19H13ClFN5S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,(H2,22,23,24,25,26)/f/h24-25H

InChI_3D 1S/C19H13ClFN5S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,(H2,22,23,24,25,26)

AuxInfo 1/1/N:1,4,5,2,3,6,7,10,8,9,11,12,13,15,14,16,17,18,19,27,25,20,21,23,24,22,26/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNFSClHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;d7;;s1d8;s7d11s12;s2d3;s4d5;d9;s6;s16;;s8d17;s9d19;d18s19;s14s18;s17s19;s15;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:;-6.0683,3.495,0;-4.3333,3.4951,0;-6.0683,4.5002,0;-4.3333,4.5003,0;-.8675,.4975,0;2.6478,.4034,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-5.2007,2.9976,0;-5.2009,5.008,0;-4.3373,.4977,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-5.2007,1.9976,0;-1.735,2.0001,0;-5.2009,6.008,0;2.8173,-1.2096,0;-5.204,-.0012,0;0,-.5,0;-6.5009,3.2444,0;-3.9006,3.2445,0;-6.5021,4.7489,0;-3.8996,4.7491,0;-1.3001,.2469,0;2.7525,.8923,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-5.6337,1.7476,0;-1.7365,2.5001,0;

Duplicates CHEMBL5185056

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185056.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185056.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185056.sdf

Formula	C₁₉H₁₃ClFN₅S
MW	397.86
InChIKey	OEDKOGQVVSSEPE-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.91
logP	6.0258
PSA	90.97
MR	107.195
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.65306
PM7_Total_Energy_ev	-4347.6948
PM7_Electronic_Energy_ev	-32124.98325
PM7_Dipole_Debye	2.47236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	384.18
PM7_COSMO_Volue_cubic_ang	435.24
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	3.0978866873866875
OPENEYE_Name	5-chloro-~{N}4-(4-fluorophenyl)-~{N}2-[5-(3-thienyl)-2-pyridyl]pyrimidine-2,4-diamine
SMILES	c1cc(ncc1c2ccsc2)Nc3ncc(c(n3)Nc4ccc(cc4)F)Cl
Canonical_SMILES	Fc1ccc(cc1)Nc1nc(ncc1Cl)Nc1ccc(cn1)c1cscc1
InChI	1/C19H13ClFN5S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,(H2,22,23,24,25,26)/f/h24-25H
InChI_3D	1S/C19H13ClFN5S/c20-16-10-23-19(26-18(16)24-15-4-2-14(21)3-5-15)25-17-6-1-12(9-22-17)13-7-8-27-11-13/h1-11H,(H2,22,23,24,25,26)
AuxInfo	1/1/N:1,4,5,2,3,6,7,10,8,9,11,12,13,15,14,16,17,18,19,27,25,20,21,23,24,22,26/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNNNNFSClHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;;d7;;s1d8;s7d11s12;s2d3;s4d5;d9;s6;s16;;s8d17;s9d19;d18s19;s14s18;s17s19;s15;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:;-6.0683,3.495,0;-4.3333,3.4951,0;-6.0683,4.5002,0;-4.3333,4.5003,0;-.8675,.4975,0;2.6478,.4034,0;.8675,1.5027,0;-3.4669,-.0048,0;3.3148,-.3416,0;1.8348,-1.0001,0;.8675,.4975,0;1.7328,-.0038,0;-5.2007,2.9976,0;-5.2009,5.008,0;-4.3373,.4977,0;-.8675,1.5027,0;-4.3346,1.4976,0;-2.5995,1.4976,0;0,2.0104,0;-2.5937,.4926,0;-3.47,2.0001,0;-5.2007,1.9976,0;-1.735,2.0001,0;-5.2009,6.008,0;2.8173,-1.2096,0;-5.204,-.0012,0;0,-.5,0;-6.5009,3.2444,0;-3.9006,3.2445,0;-6.5021,4.7489,0;-3.8996,4.7491,0;-1.3001,.2469,0;2.7525,.8923,0;1.3012,1.7514,0;-3.4683,-.5048,0;3.812,-.2893,0;1.4627,-1.3341,0;-5.6337,1.7476,0;-1.7365,2.5001,0;
Duplicates	CHEMBL5185056
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185056.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185056.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185056.sdf