CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193817_p0 (2536369)

Formula C₁₉H₂₄FN₅O₃S₂

MW 453.55

InChIKey XBRKCUGLXYJKCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.0415

PSA 139.44

MR 118.031

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.24086

PM7_Total_Energy_ev -5291.06854

PM7_Electronic_Energy_ev -44302.74691

PM7_Dipole_Debye 6.63778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.711

PM7_LUMO_Energy_ev -1.143

PM7_COSMO_Area_square_ang 421.42

PM7_COSMO_Volue_cubic_ang 504.73

PM7_Electron_Affinity_ev 1.143

PM7_Ionization_Energy_ev 8.711

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.2076280391120506

OPENEYE_Name [1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-(methylsulfonylmethyl)-4-piperidyl]methanamine

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(CN)CS(=O)(=O)C)OC)F

Canonical_SMILES NCC1(CCN(CC1)c1nn2c(s1)ncc2c1ccc(cc1OC)F)CS(=O)(=O)C

InChI 1/C19H24FN5O3S2/c1-28-16-9-13(20)3-4-14(16)15-10-22-17-25(15)23-18(29-17)24-7-5-19(11-21,6-8-24)12-30(2,26)27/h3-4,9-10H,5-8,11-12,21H2,1-2H3

InChI_3D 1S/C19H24FN5O3S2/c1-28-16-9-13(20)3-4-14(16)15-10-22-17-25(15)23-18(29-17)24-7-5-19(11-21,6-8-24)12-30(2,26)27/h3-4,9-10H,5-8,11-12,21H2,1-2H3

AuxInfo 1/0/N:16,17,2,1,11,12,13,14,3,4,18,19,7,5,8,6,9,10,15,28,24,20,21,23,22,25,26,27,29,30/E:(5,6)(7,8)(26,27)/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCNNNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;;;s15;s15;s4d9;d10;s8s9s21;s10s13s14;s18;;;s6s16;s7;s9s10;s17s19d25d26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;/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;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;-2.3529,-1.417,0;8.9755,2.3634,0;7.4246,-1.1601,0;7.4358,1.087,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;8.1881,-1.806,0;8.8439,.9554,0;7.5674,2.4951,0;-1.3735,-1.2149,0;-.6724,-4.6202,0;2.4944,.797,0;8.2057,1.7252,0;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;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;8.6564,2.7484,0;9.2946,1.9785,0;9.3604,2.6825,0;7.1017,-1.5419,0;7.7475,-.7784,0;7.1167,1.4719,0;7.7549,.7021,0;8.0993,-2.2981,0;8.6586,-1.6369,0;

Duplicates CHEMBL5193817_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193817_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193817_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193817_p0.sdf

Formula	C₁₉H₂₄FN₅O₃S₂
MW	453.55
InChIKey	XBRKCUGLXYJKCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.0415
PSA	139.44
MR	118.031
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.24086
PM7_Total_Energy_ev	-5291.06854
PM7_Electronic_Energy_ev	-44302.74691
PM7_Dipole_Debye	6.63778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.711
PM7_LUMO_Energy_ev	-1.143
PM7_COSMO_Area_square_ang	421.42
PM7_COSMO_Volue_cubic_ang	504.73
PM7_Electron_Affinity_ev	1.143
PM7_Ionization_Energy_ev	8.711
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.2076280391120506
OPENEYE_Name	[1-[5-(4-fluoro-2-methoxy-phenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-(methylsulfonylmethyl)-4-piperidyl]methanamine
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(CN)CS(=O)(=O)C)OC)F
Canonical_SMILES	NCC1(CCN(CC1)c1nn2c(s1)ncc2c1ccc(cc1OC)F)CS(=O)(=O)C
InChI	1/C19H24FN5O3S2/c1-28-16-9-13(20)3-4-14(16)15-10-22-17-25(15)23-18(29-17)24-7-5-19(11-21,6-8-24)12-30(2,26)27/h3-4,9-10H,5-8,11-12,21H2,1-2H3
InChI_3D	1S/C19H24FN5O3S2/c1-28-16-9-13(20)3-4-14(16)15-10-22-17-25(15)23-18(29-17)24-7-5-19(11-21,6-8-24)12-30(2,26)27/h3-4,9-10H,5-8,11-12,21H2,1-2H3
AuxInfo	1/0/N:16,17,2,1,11,12,13,14,3,4,18,19,7,5,8,6,9,10,15,28,24,20,21,23,22,25,26,27,29,30/E:(5,6)(7,8)(26,27)/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCNNNNNOOOFSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;;;s15;s15;s4d9;d10;s8s9s21;s10s13s14;s18;;;s6s16;s7;s9s10;s17s19d25d26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s24;s24;/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;5.5954,.8401,0;4.5816,-.8899,0;4.5902,.8451,0;6.0886,-.0299,0;-2.3529,-1.417,0;8.9755,2.3634,0;7.4246,-1.1601,0;7.4358,1.087,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;8.1881,-1.806,0;8.8439,.9554,0;7.5674,2.4951,0;-1.3735,-1.2149,0;-.6724,-4.6202,0;2.4944,.797,0;8.2057,1.7252,0;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;5.5115,1.333,0;6.0664,1.0078,0;4.6669,-1.3826,0;4.1115,-1.0604,0;4.1219,1.0203,0;4.6804,1.3369,0;-2.4539,-.9273,0;-2.8426,-1.518,0;-2.2519,-1.9067,0;8.6564,2.7484,0;9.2946,1.9785,0;9.3604,2.6825,0;7.1017,-1.5419,0;7.7475,-.7784,0;7.1167,1.4719,0;7.7549,.7021,0;8.0993,-2.2981,0;8.6586,-1.6369,0;
Duplicates	CHEMBL5193817_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193817_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193817_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193817_p0.sdf