CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186932 (2528815)

Formula C₁₅H₁₄F₂N₄OS₂

MW 368.42

InChIKey UDCSAFOSROJLQM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 3.5225

PSA 124.47

MR 91.4155

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.09045

PM7_Total_Energy_ev -4355.27816

PM7_Electronic_Energy_ev -31773.72794

PM7_Dipole_Debye 5.56428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 328.74

PM7_COSMO_Volue_cubic_ang 407.56

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 7.52

PM7_Global_Hardness_ev 3.76

PM7_Global_Softness_ev 0.26595744680851063

PM7_Chemical_Potential_ev -4.991

PM7_Electronigativity_ev 4.991

PM7_Back_Donation_Energy_ev -0.94

PM7_Electrophilicity_ev 3.3125107712765955

OPENEYE_Name (2~{R})-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol

SMILES c1cc(c(c(c1)F)F)CSc2nc3c(c(n2)NC(C)CO)scn3

Canonical_SMILES OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1scn2)C

InChI 1/C15H14F2N4OS2/c1-8(5-22)19-14-12-13(18-7-24-12)20-15(21-14)23-6-9-3-2-4-10(16)11(9)17/h2-4,7-8,22H,5-6H2,1H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C15H14F2N4OS2/c1-8(5-22)19-14-12-13(18-7-24-12)20-15(21-14)23-6-9-3-2-4-10(16)11(9)17/h2-4,7-8,22H,5-6H2,1H3,(H,19,20,21)/t8-/m1/s1

AuxInfo 1/1/N:12,1,2,3,14,13,4,15,5,6,7,8,9,10,11,21,22,16,19,17,18,20,24,23/F:m/rA:38cCCCCCCCCCCCCCCCNNNNOFFSSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;;d8;s8;;;s5;;s12s14;d4s9;s9d11;d10s11;s10s15;s14;s6;s7;s4s8;s11s13;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s15;s19;s20;/rC:-1.7323,-4.0026,0;-1.7337,-3.0025,0;-.8685,-4.5064,0;3.2858,.5023,0;-.8624,-2.5012,0;.0028,-4.0051,0;.0103,-3,0;1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;-.498,2.1478,0;-.8639,-1.5013,0;.502,3.8798,0;.002,3.0138,0;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;1.002,4.7459,0;.8666,-4.509,0;.877,-2.5013,0;2.6938,1.3169,0;-.8653,-.5013,0;-2.1657,-4.2519,0;-2.1667,-2.7525,0;-.8699,-5.0064,0;3.7858,.5023,0;-.065,1.8978,0;-.931,2.3978,0;-.748,1.7148,0;-1.3639,-1.502,0;-.3639,-1.5005,0;.069,4.1298,0;.935,3.6298,0;-.431,3.2638,0;1.301,2.7638,0;.752,5.1789,0;

Duplicates CHEMBL5186932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186932.sdf

Formula	C₁₅H₁₄F₂N₄OS₂
MW	368.42
InChIKey	UDCSAFOSROJLQM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	3.5225
PSA	124.47
MR	91.4155
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.09045
PM7_Total_Energy_ev	-4355.27816
PM7_Electronic_Energy_ev	-31773.72794
PM7_Dipole_Debye	5.56428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	328.74
PM7_COSMO_Volue_cubic_ang	407.56
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	7.52
PM7_Global_Hardness_ev	3.76
PM7_Global_Softness_ev	0.26595744680851063
PM7_Chemical_Potential_ev	-4.991
PM7_Electronigativity_ev	4.991
PM7_Back_Donation_Energy_ev	-0.94
PM7_Electrophilicity_ev	3.3125107712765955
OPENEYE_Name	(2~{R})-2-[[5-[(2,3-difluorophenyl)methylsulfanyl]thiazolo[4,5-d]pyrimidin-7-yl]amino]propan-1-ol
SMILES	c1cc(c(c(c1)F)F)CSc2nc3c(c(n2)NC(C)CO)scn3
Canonical_SMILES	OC[C@H](Nc1nc(SCc2cccc(c2F)F)nc2c1scn2)C
InChI	1/C15H14F2N4OS2/c1-8(5-22)19-14-12-13(18-7-24-12)20-15(21-14)23-6-9-3-2-4-10(16)11(9)17/h2-4,7-8,22H,5-6H2,1H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C15H14F2N4OS2/c1-8(5-22)19-14-12-13(18-7-24-12)20-15(21-14)23-6-9-3-2-4-10(16)11(9)17/h2-4,7-8,22H,5-6H2,1H3,(H,19,20,21)/t8-/m1/s1
AuxInfo	1/1/N:12,1,2,3,14,13,4,15,5,6,7,8,9,10,11,21,22,16,19,17,18,20,24,23/F:m/rA:38cCCCCCCCCCCCCCCCNNNNOFFSSHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d5s6;;d8;s8;;;s5;;s12s14;d4s9;s9d11;d10s11;s10s15;s14;s6;s7;s4s8;s11s13;s1;s2;s3;s4;s12;s12;s12;s13;s13;s14;s14;s15;s19;s20;/rC:-1.7323,-4.0026,0;-1.7337,-3.0025,0;-.8685,-4.5064,0;3.2858,.5023,0;-.8624,-2.5012,0;.0028,-4.0051,0;.0103,-3,0;1.736,1.0058,0;1.736,-.0012,0;.868,1.5138,0;;-.498,2.1478,0;-.8639,-1.5013,0;.502,3.8798,0;.002,3.0138,0;2.6938,-.3125,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;1.002,4.7459,0;.8666,-4.509,0;.877,-2.5013,0;2.6938,1.3169,0;-.8653,-.5013,0;-2.1657,-4.2519,0;-2.1667,-2.7525,0;-.8699,-5.0064,0;3.7858,.5023,0;-.065,1.8978,0;-.931,2.3978,0;-.748,1.7148,0;-1.3639,-1.502,0;-.3639,-1.5005,0;.069,4.1298,0;.935,3.6298,0;-.431,3.2638,0;1.301,2.7638,0;.752,5.1789,0;
Duplicates	CHEMBL5186932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186932.sdf