CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189070_p0 (2531103)

Formula C₁₉H₂₂FN₅O₂S

MW 403.48

InChIKey RWSRCAMXVBZYHS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 2.9581

PSA 92.16

MR 112.346

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.81325

PM7_Total_Energy_ev -4791.83667

PM7_Electronic_Energy_ev -39335.01479

PM7_Dipole_Debye 6.2005

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.57

PM7_LUMO_Energy_ev -1.001

PM7_COSMO_Area_square_ang 383.43

PM7_COSMO_Volue_cubic_ang 457.75

PM7_Electron_Affinity_ev 1.001

PM7_Ionization_Energy_ev 8.57

PM7_Energy_Gap_ev 7.569

PM7_Global_Hardness_ev 3.7845

PM7_Global_Softness_ev 0.2642356982428326

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.946125

PM7_Electrophilicity_ev 3.0256322169375083

OPENEYE_Name 9-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CCC5(CC4)CNCCO5)OC)F

Canonical_SMILES COc1cc(F)ccc1c1cnc2n1nc(s2)N1CCC2(CC1)CNCCO2

InChI 1/C19H22FN5O2S/c1-26-16-10-13(20)2-3-14(16)15-11-22-17-25(15)23-18(28-17)24-7-4-19(5-8-24)12-21-6-9-27-19/h2-3,10-11,21H,4-9,12H2,1H3

InChI_3D 1S/C19H22FN5O2S/c1-26-16-10-13(20)2-3-14(16)15-11-22-17-25(15)23-18(28-17)24-7-4-19(5-8-24)12-21-6-9-27-19/h2-3,10-11,21H,4-9,12H2,1H3

AuxInfo 1/0/N:19,2,1,11,12,15,13,14,17,3,4,16,7,5,8,6,9,10,18,27,23,20,21,24,22,26,25,28/E:(4,5)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;;;s15;s11s12s16;;s4d9;d10;s8s9s21;s15s16;s10s13s14;s17s18;s6s19;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s23;/rC:-8.8051,-1.9667,0;-9.114,-2.9232,0;-7.463,-3.4564,0;-8.1088,-.0001,0;-7.8267,-1.7598,0;-7.1541,-2.4998,0;-8.4445,-3.6729,0;-7.5195,-.8082,0;-6.5707,.5027,0;-5.0306,.0046,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-1.5075,.8776,0;-.5075,-.8672,0;-2.0075,.0084,0;-5.5051,-3.0296,0;-7.5225,.81,0;-5.6173,-.8052,0;-6.5689,-.4974,0;-.4999,.8724,0;-4.0306,.006,0;-1.5075,-.864,0;-6.1766,-2.2887,0;-8.7518,-4.6246,0;-5.6196,.8128,0;-9.1398,-1.5952,0;-9.6032,-3.0266,0;-7.1266,-3.8263,0;-8.6088,-.001,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;.3814,-.3233,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-5.8755,-3.3654,0;-5.1346,-2.6938,0;-5.1693,-3.4001,0;-.2481,1.3043,0;

Duplicates CHEMBL5189070_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189070_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189070_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189070_p0.sdf

Formula	C₁₉H₂₂FN₅O₂S
MW	403.48
InChIKey	RWSRCAMXVBZYHS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	2.9581
PSA	92.16
MR	112.346
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.81325
PM7_Total_Energy_ev	-4791.83667
PM7_Electronic_Energy_ev	-39335.01479
PM7_Dipole_Debye	6.2005
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.57
PM7_LUMO_Energy_ev	-1.001
PM7_COSMO_Area_square_ang	383.43
PM7_COSMO_Volue_cubic_ang	457.75
PM7_Electron_Affinity_ev	1.001
PM7_Ionization_Energy_ev	8.57
PM7_Energy_Gap_ev	7.569
PM7_Global_Hardness_ev	3.7845
PM7_Global_Softness_ev	0.2642356982428326
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.946125
PM7_Electrophilicity_ev	3.0256322169375083
OPENEYE_Name	9-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC5(CC4)CNCCO5)OC)F
Canonical_SMILES	COc1cc(F)ccc1c1cnc2n1nc(s2)N1CCC2(CC1)CNCCO2
InChI	1/C19H22FN5O2S/c1-26-16-10-13(20)2-3-14(16)15-11-22-17-25(15)23-18(28-17)24-7-4-19(5-8-24)12-21-6-9-27-19/h2-3,10-11,21H,4-9,12H2,1H3
InChI_3D	1S/C19H22FN5O2S/c1-26-16-10-13(20)2-3-14(16)15-11-22-17-25(15)23-18(28-17)24-7-4-19(5-8-24)12-21-6-9-27-19/h2-3,10-11,21H,4-9,12H2,1H3
AuxInfo	1/0/N:19,2,1,11,12,15,13,14,17,3,4,16,7,5,8,6,9,10,18,27,23,20,21,24,22,26,25,28/E:(4,5)(7,8)/rA:50nCCCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;;;s15;s11s12s16;;s4d9;d10;s8s9s21;s15s16;s10s13s14;s17s18;s6s19;s7;s9s10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s23;/rC:-8.8051,-1.9667,0;-9.114,-2.9232,0;-7.463,-3.4564,0;-8.1088,-.0001,0;-7.8267,-1.7598,0;-7.1541,-2.4998,0;-8.4445,-3.6729,0;-7.5195,-.8082,0;-6.5707,.5027,0;-5.0306,.0046,0;-2.5125,-.864,0;-2.5125,.8816,0;-3.5227,-.864,0;-3.5227,.8816,0;;-1.5075,.8776,0;-.5075,-.8672,0;-2.0075,.0084,0;-5.5051,-3.0296,0;-7.5225,.81,0;-5.6173,-.8052,0;-6.5689,-.4974,0;-.4999,.8724,0;-4.0306,.006,0;-1.5075,-.864,0;-6.1766,-2.2887,0;-8.7518,-4.6246,0;-5.6196,.8128,0;-9.1398,-1.5952,0;-9.6032,-3.0266,0;-7.1266,-3.8263,0;-8.6088,-.001,0;-2.0428,-1.0354,0;-2.5995,-1.3564,0;-2.5994,1.374,0;-2.0427,1.0528,0;-3.4351,-1.3563,0;-3.992,-1.0365,0;-3.9923,1.0532,0;-3.4355,1.3739,0;.3843,.3198,0;.3814,-.3233,0;-1.9772,1.0489,0;-1.4192,1.3697,0;-.0385,-1.0406,0;-.5963,-1.3592,0;-5.8755,-3.3654,0;-5.1346,-2.6938,0;-5.1693,-3.4001,0;-.2481,1.3043,0;
Duplicates	CHEMBL5189070_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189070_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189070_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189070_p0.sdf