CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185965_p0 (2527785)

Formula C₁₇H₂₀FN₅O₂S

MW 377.44

InChIKey VFFTYLSOOZLRBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

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 1.88

logP 2.6592

PSA 117.15

MR 100.913

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.11269

PM7_Total_Energy_ev -4519.59572

PM7_Electronic_Energy_ev -36604.84545

PM7_Dipole_Debye 5.48792

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.685

PM7_LUMO_Energy_ev -1.096

PM7_COSMO_Area_square_ang 347.48

PM7_COSMO_Volue_cubic_ang 425.13

PM7_Electron_Affinity_ev 1.096

PM7_Ionization_Energy_ev 8.685

PM7_Energy_Gap_ev 7.589

PM7_Global_Hardness_ev 3.7945

PM7_Global_Softness_ev 0.2635393332454869

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -0.948625

PM7_Electrophilicity_ev 3.1515338318619053

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

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(C(C4)O)(C)N)OC)F

Canonical_SMILES COc1cc(F)ccc1c1cnc2n1nc(s2)N1CC[C@@]([C@@H](C1)O)(C)N

InChI 1/C17H20FN5O2S/c1-17(19)5-6-22(9-14(17)24)16-21-23-12(8-20-15(23)26-16)11-4-3-10(18)7-13(11)25-2/h3-4,7-8,14,24H,5-6,9,19H2,1-2H3

InChI_3D 1S/C17H20FN5O2S/c1-17(19)5-6-22(9-14(17)24)16-21-23-12(8-20-15(23)26-16)11-4-3-10(18)7-13(11)25-2/h3-4,7-8,14,24H,5-6,9,19H2,1-2H3/t14-,17-/m1/s1

AuxInfo 1/0/N:16,17,2,1,11,12,3,4,13,7,5,8,6,14,9,10,15,25,22,18,19,21,20,23,24,26/rA:46cCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;s11;;s13;s11s14;s15;;s4d9;d10;s8s9s19;s10s12s13;s15;s14;s6s17;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s22;s22;s23;/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;5.5867,-.8949,0;4.5816,-.8899,0;4.5902,.8451,0;5.5954,.8401,0;6.0886,-.0299,0;7.4358,1.087,0;-2.3529,-1.417,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;5.3018,2.5653,0;-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;6.0561,-1.0673,0;5.4979,-1.387,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;6.0664,1.0078,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.8951,-.991,0;7.3358,-1.6522,0;5.6867,2.8844,0;

Duplicates CHEMBL5185965_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185965_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185965_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185965_p0.sdf

Formula	C₁₇H₂₀FN₅O₂S
MW	377.44
InChIKey	VFFTYLSOOZLRBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
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	1.88
logP	2.6592
PSA	117.15
MR	100.913
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.11269
PM7_Total_Energy_ev	-4519.59572
PM7_Electronic_Energy_ev	-36604.84545
PM7_Dipole_Debye	5.48792
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.685
PM7_LUMO_Energy_ev	-1.096
PM7_COSMO_Area_square_ang	347.48
PM7_COSMO_Volue_cubic_ang	425.13
PM7_Electron_Affinity_ev	1.096
PM7_Ionization_Energy_ev	8.685
PM7_Energy_Gap_ev	7.589
PM7_Global_Hardness_ev	3.7945
PM7_Global_Softness_ev	0.2635393332454869
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-0.948625
PM7_Electrophilicity_ev	3.1515338318619053
OPENEYE_Name	(1~{R},3~{R},4~{R})-4-amino-1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-3-ol
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(C(C4)O)(C)N)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1cnc2n1nc(s2)N1CC[C@@]([C@@H](C1)O)(C)N
InChI	1/C17H20FN5O2S/c1-17(19)5-6-22(9-14(17)24)16-21-23-12(8-20-15(23)26-16)11-4-3-10(18)7-13(11)25-2/h3-4,7-8,14,24H,5-6,9,19H2,1-2H3
InChI_3D	1S/C17H20FN5O2S/c1-17(19)5-6-22(9-14(17)24)16-21-23-12(8-20-15(23)26-16)11-4-3-10(18)7-13(11)25-2/h3-4,7-8,14,24H,5-6,9,19H2,1-2H3/t14-,17-/m1/s1
AuxInfo	1/0/N:16,17,2,1,11,12,3,4,13,7,5,8,6,14,9,10,15,25,22,18,19,21,20,23,24,26/rA:46cCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;s11;;s13;s11s14;s15;;s4d9;d10;s8s9s19;s10s12s13;s15;s14;s6s17;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s22;s22;s23;/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;5.5867,-.8949,0;4.5816,-.8899,0;4.5902,.8451,0;5.5954,.8401,0;6.0886,-.0299,0;7.4358,1.087,0;-2.3529,-1.417,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;5.3018,2.5653,0;-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;6.0561,-1.0673,0;5.4979,-1.387,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;6.0664,1.0078,0;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;7.8951,-.991,0;7.3358,-1.6522,0;5.6867,2.8844,0;
Duplicates	CHEMBL5185965_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185965_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185965_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185965_p0.sdf