CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195271 (2537965)

Formula C₁₃H₁₄FN₃S

MW 263.33

InChIKey OSZAMVBDOCNPET-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 5

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 2.31

logP 3.034

PSA 63.11

MR 72.9877

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.35916

PM7_Total_Energy_ev -2986.14374

PM7_Electronic_Energy_ev -18201.99918

PM7_Dipole_Debye 3.00191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 289.21

PM7_COSMO_Volue_cubic_ang 312.07

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.6585

PM7_Electronigativity_ev 4.6585

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.564900395934287

OPENEYE_Name ~{N}-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]pyrimidin-2-amine

SMILES c1cc(cc(c1)F)CSCCNc2ncccn2

Canonical_SMILES Fc1cccc(c1)CSCCNc1ncccn1

InChI 1/C13H14FN3S/c14-12-4-1-3-11(9-12)10-18-8-7-17-13-15-5-2-6-16-13/h1-6,9H,7-8,10H2,(H,15,16,17)/f/h17H

InChI_3D 1S/C13H14FN3S/c14-12-4-1-3-11(9-12)10-18-8-7-17-13-15-5-2-6-16-13/h1-6,9H,7-8,10H2,(H,15,16,17)

AuxInfo 1/1/N:1,4,2,3,6,7,12,13,5,11,8,9,10,17,14,15,16,18/E:(5,6)(15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNFSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;;s8;;s12;s6d10;d7s10;s10s12;s9;s11s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s16;/rC:1.7514,8.0064,0;1.7528,7.0063,0;2.6226,8.5077,0;;3.488,7.0039,0;0,1.0051,0;.8674,-.4976,0;2.6167,6.5026,0;3.4953,8.009,0;1.7348,1.0051,0;2.6138,5.5026,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.3621,8.5078,0;2.6109,4.5026,0;1.3184,8.2564,0;1.3195,6.757,0;2.6219,9.0077,0;-.4327,-.2506,0;3.9199,6.752,0;-.4337,1.2538,0;.8674,-.9976,0;3.1138,5.5011,0;2.1138,5.504,0;3.1052,2.5011,0;2.1052,2.504,0;2.108,3.504,0;3.108,3.5011,0;3.0346,1.2513,0;

Duplicates CHEMBL5195271

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195271.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195271.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195271.sdf

Formula	C₁₃H₁₄FN₃S
MW	263.33
InChIKey	OSZAMVBDOCNPET-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	5
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	2.31
logP	3.034
PSA	63.11
MR	72.9877
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.35916
PM7_Total_Energy_ev	-2986.14374
PM7_Electronic_Energy_ev	-18201.99918
PM7_Dipole_Debye	3.00191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	289.21
PM7_COSMO_Volue_cubic_ang	312.07
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.6585
PM7_Electronigativity_ev	4.6585
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.564900395934287
OPENEYE_Name	~{N}-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]pyrimidin-2-amine
SMILES	c1cc(cc(c1)F)CSCCNc2ncccn2
Canonical_SMILES	Fc1cccc(c1)CSCCNc1ncccn1
InChI	1/C13H14FN3S/c14-12-4-1-3-11(9-12)10-18-8-7-17-13-15-5-2-6-16-13/h1-6,9H,7-8,10H2,(H,15,16,17)/f/h17H
InChI_3D	1S/C13H14FN3S/c14-12-4-1-3-11(9-12)10-18-8-7-17-13-15-5-2-6-16-13/h1-6,9H,7-8,10H2,(H,15,16,17)
AuxInfo	1/1/N:1,4,2,3,6,7,12,13,5,11,8,9,10,17,14,15,16,18/E:(5,6)(15,16)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNFSHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s4;s2d5;d3s5;;s8;;s12;s6d10;d7s10;s10s12;s9;s11s13;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s16;/rC:1.7514,8.0064,0;1.7528,7.0063,0;2.6226,8.5077,0;;3.488,7.0039,0;0,1.0051,0;.8674,-.4976,0;2.6167,6.5026,0;3.4953,8.009,0;1.7348,1.0051,0;2.6138,5.5026,0;2.6052,2.5026,0;2.608,3.5026,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;4.3621,8.5078,0;2.6109,4.5026,0;1.3184,8.2564,0;1.3195,6.757,0;2.6219,9.0077,0;-.4327,-.2506,0;3.9199,6.752,0;-.4337,1.2538,0;.8674,-.9976,0;3.1138,5.5011,0;2.1138,5.504,0;3.1052,2.5011,0;2.1052,2.504,0;2.108,3.504,0;3.108,3.5011,0;3.0346,1.2513,0;
Duplicates	CHEMBL5195271
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195271.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195271.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195271.sdf