CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187715_p0 (2529645)

Formula C₁₅H₁₆FN₅O₂S

MW 349.38

InChIKey VTXZHLSXEVSJEU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.879

PSA 117.15

MR 91.2612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.24055

PM7_Total_Energy_ev -4219.38354

PM7_Electronic_Energy_ev -30691.68054

PM7_Dipole_Debye 3.30371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -1.135

PM7_COSMO_Area_square_ang 339.47

PM7_COSMO_Volue_cubic_ang 385.24

PM7_Electron_Affinity_ev 1.135

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.2019989787850838

OPENEYE_Name (3~{R},4~{S})-4-amino-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidin-3-ol

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CC(C(C4)O)N)OC)F

Canonical_SMILES COc1cc(F)ccc1c1cnc2n1nc(s2)N1C[C@H]([C@H](C1)N)O

InChI 1/C15H16FN5O2S/c1-23-13-4-8(16)2-3-9(13)11-5-18-14-21(11)19-15(24-14)20-6-10(17)12(22)7-20/h2-5,10,12,22H,6-7,17H2,1H3

InChI_3D 1S/C15H16FN5O2S/c1-23-13-4-8(16)2-3-9(13)11-5-18-14-21(11)19-15(24-14)20-6-10(17)12(22)7-20/h2-5,10,12,22H,6-7,17H2,1H3/t10-,12+/m0/s1

AuxInfo 1/0/N:15,2,1,3,4,11,12,7,5,13,8,14,6,9,10,23,20,16,17,19,18,21,22,24/rA:40cCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12s13;;s4d9;d10;s8s9s17;s10s11s12;s13;s14;s6s15;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s15;s15;s20;s20;s21;/rC:.9388,-2.5057,0;.6238,-3.4603,0;-1.0238,-2.9167,0;;.2709,-1.7614,0;-.7088,-1.9621,0;-.3591,-3.6706,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;4.6637,-.831,0;4.6743,.7888,0;5.6175,-.5307,0;5.624,.4708,0;-2.3529,-1.417,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.3592,-.3606,0;6.0017,2.1795,0;-1.3735,-1.2149,0;-.6724,-4.6202,0;2.4944,.797,0;1.4282,-2.4033,0;.9578,-3.8324,0;-1.5136,-3.0169,0;-.5,.0023,0;4.8638,-1.2892,0;4.2294,-1.0788,0;4.2432,1.042,0;4.8814,1.2438,0;5.7174,-1.0206,0;6.1209,.4149,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.5659,.0946,0;7.6501,-.7673,0;6.4785,2.3302,0;

Duplicates CHEMBL5187715_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187715_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187715_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187715_p0.sdf

Formula	C₁₅H₁₆FN₅O₂S
MW	349.38
InChIKey	VTXZHLSXEVSJEU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.879
PSA	117.15
MR	91.2612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.24055
PM7_Total_Energy_ev	-4219.38354
PM7_Electronic_Energy_ev	-30691.68054
PM7_Dipole_Debye	3.30371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-1.135
PM7_COSMO_Area_square_ang	339.47
PM7_COSMO_Volue_cubic_ang	385.24
PM7_Electron_Affinity_ev	1.135
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.2019989787850838
OPENEYE_Name	(3~{R},4~{S})-4-amino-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidin-3-ol
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CC(C(C4)O)N)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1cnc2n1nc(s2)N1C[C@H]([C@H](C1)N)O
InChI	1/C15H16FN5O2S/c1-23-13-4-8(16)2-3-9(13)11-5-18-14-21(11)19-15(24-14)20-6-10(17)12(22)7-20/h2-5,10,12,22H,6-7,17H2,1H3
InChI_3D	1S/C15H16FN5O2S/c1-23-13-4-8(16)2-3-9(13)11-5-18-14-21(11)19-15(24-14)20-6-10(17)12(22)7-20/h2-5,10,12,22H,6-7,17H2,1H3/t10-,12+/m0/s1
AuxInfo	1/0/N:15,2,1,3,4,11,12,7,5,13,8,14,6,9,10,23,20,16,17,19,18,21,22,24/rA:40cCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12s13;;s4d9;d10;s8s9s17;s10s11s12;s13;s14;s6s15;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s15;s15;s15;s20;s20;s21;/rC:.9388,-2.5057,0;.6238,-3.4603,0;-1.0238,-2.9167,0;;.2709,-1.7614,0;-.7088,-1.9621,0;-.3591,-3.6706,0;.5842,-.8118,0;1.5413,.493,0;3.0782,-.0149,0;4.6637,-.831,0;4.6743,.7888,0;5.6175,-.5307,0;5.624,.4708,0;-2.3529,-1.417,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.3592,-.3606,0;6.0017,2.1795,0;-1.3735,-1.2149,0;-.6724,-4.6202,0;2.4944,.797,0;1.4282,-2.4033,0;.9578,-3.8324,0;-1.5136,-3.0169,0;-.5,.0023,0;4.8638,-1.2892,0;4.2294,-1.0788,0;4.2432,1.042,0;4.8814,1.2438,0;5.7174,-1.0206,0;6.1209,.4149,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.5659,.0946,0;7.6501,-.7673,0;6.4785,2.3302,0;
Duplicates	CHEMBL5187715_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187715_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187715_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187715_p0.sdf