CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191906_p0 (2534248)

Formula C₁₉H₂₄FN₅O₂S

MW 405.49

InChIKey VWBYSNXYCNCTJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.705

PSA 106.15

MR 110.45

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.56791

PM7_Total_Energy_ev -4818.93404

PM7_Electronic_Energy_ev -40963.97753

PM7_Dipole_Debye 6.29126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 381.81

PM7_COSMO_Volue_cubic_ang 478.2

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 2.831179378155727

OPENEYE_Name 1-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine

SMILES c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(C)N)OCCOC)F

Canonical_SMILES COCCOc1cc(F)ccc1c1cnc2n1nc(s2)N1CCC(CC1)(C)N

InChI 1/C19H24FN5O2S/c1-19(21)5-7-24(8-6-19)18-23-25-15(12-22-17(25)28-18)14-4-3-13(20)11-16(14)27-10-9-26-2/h3-4,11-12H,5-10,21H2,1-2H3

InChI_3D 1S/C19H24FN5O2S/c1-19(21)5-7-24(8-6-19)18-23-25-15(12-22-17(25)28-18)14-4-3-13(20)11-16(14)27-10-9-26-2/h3-4,11-12H,5-10,21H2,1-2H3

AuxInfo 1/0/N:16,17,2,1,11,12,13,14,19,18,3,4,7,5,8,6,9,10,15,27,24,20,21,23,22,26,25,28/E:(5,6)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;s15;;;s18;s4d9;d10;s8s9s21;s10s13s14;s15;s6s18;s17s19;s7;s9s10;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;7.4358,1.087,0;-5.291,-2.0231,0;-2.3529,-1.417,0;-3.3323,-1.619,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;-1.3735,-1.2149,0;-4.3116,-1.8211,0;-.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;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;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-5.19,-2.5128,0;-5.392,-1.5334,0;-5.7807,-2.1241,0;-2.4539,-.9273,0;-2.2519,-1.9067,0;-3.2312,-2.1087,0;-3.4333,-1.1293,0;7.8951,-.991,0;7.3358,-1.6522,0;

Duplicates CHEMBL5191906_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191906_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191906_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191906_p0.sdf

Formula	C₁₉H₂₄FN₅O₂S
MW	405.49
InChIKey	VWBYSNXYCNCTJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.705
PSA	106.15
MR	110.45
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.56791
PM7_Total_Energy_ev	-4818.93404
PM7_Electronic_Energy_ev	-40963.97753
PM7_Dipole_Debye	6.29126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	381.81
PM7_COSMO_Volue_cubic_ang	478.2
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	2.831179378155727
OPENEYE_Name	1-[5-[4-fluoro-2-(2-methoxyethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-4-methyl-piperidin-4-amine
SMILES	c1cc(cc(c1c2cnc3n2nc(s3)N4CCC(CC4)(C)N)OCCOC)F
Canonical_SMILES	COCCOc1cc(F)ccc1c1cnc2n1nc(s2)N1CCC(CC1)(C)N
InChI	1/C19H24FN5O2S/c1-19(21)5-7-24(8-6-19)18-23-25-15(12-22-17(25)28-18)14-4-3-13(20)11-16(14)27-10-9-26-2/h3-4,11-12H,5-10,21H2,1-2H3
InChI_3D	1S/C19H24FN5O2S/c1-19(21)5-7-24(8-6-19)18-23-25-15(12-22-17(25)28-18)14-4-3-13(20)11-16(14)27-10-9-26-2/h3-4,11-12H,5-10,21H2,1-2H3
AuxInfo	1/0/N:16,17,2,1,11,12,13,14,19,18,3,4,7,5,8,6,9,10,15,27,24,20,21,23,22,26,25,28/E:(5,6)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4s5;;;;;s11;s12;s11s12;s15;;;s18;s4d9;d10;s8s9s21;s10s13s14;s15;s6s18;s17s19;s7;s9s10;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;7.4358,1.087,0;-5.291,-2.0231,0;-2.3529,-1.417,0;-3.3323,-1.619,0;.5915,.8064,0;2.4863,-.821,0;1.5367,-.5071,0;4.0782,-.0199,0;7.4246,-1.1601,0;-1.3735,-1.2149,0;-4.3116,-1.8211,0;-.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;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;7.7549,.7021,0;7.1167,1.4719,0;7.8207,1.4061,0;-5.19,-2.5128,0;-5.392,-1.5334,0;-5.7807,-2.1241,0;-2.4539,-.9273,0;-2.2519,-1.9067,0;-3.2312,-2.1087,0;-3.4333,-1.1293,0;7.8951,-.991,0;7.3358,-1.6522,0;
Duplicates	CHEMBL5191906_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191906_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191906_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191906_p0.sdf