CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191768_p0 (2534103)

Formula C₁₉H₂₀BrN₃O₃S

MW 450.35

InChIKey UJPXYDWDAYNIBY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 3.7721

PSA 84.31

MR 112.268

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.7286

PM7_Total_Energy_ev -4445.46576

PM7_Electronic_Energy_ev -37514.47194

PM7_Dipole_Debye 3.49079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 375.94

PM7_COSMO_Volue_cubic_ang 471.08

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 3.277582854155776

OPENEYE_Name ethyl 5-(4-bromophenyl)-6-(morpholinomethyl)imidazo[2,1-b]thiazole-3-carboxylate

SMILES c1cc(ccc1c2c(nc3n2c(cs3)C(=O)OCC)CN4CCOCC4)Br

Canonical_SMILES CCOC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)CN1CCOCC1

InChI 1/C19H20BrN3O3S/c1-2-26-18(24)16-12-27-19-21-15(11-22-7-9-25-10-8-22)17(23(16)19)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3

InChI_3D 1S/C19H20BrN3O3S/c1-2-26-18(24)16-12-27-19-21-15(11-22-7-9-25-10-8-22)17(23(16)19)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3

AuxInfo 1/0/N:17,19,1,2,3,4,13,14,15,16,18,10,5,6,8,11,7,12,9,27,20,22,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;s13;s14;;s8;s17;s8d9;s7s9s11;s13s14s18;d12;s15s16;s12s19;s9s10;s6;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-2.5014,-.8562,0;-2.4935,.8788,0;-3.5066,-.8516,0;-3.4987,.8834,0;4.376,-3.8917,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;2.1176,-2.5134,0;-4.0104,.0182,0;3.7676,-1.9865,0;2.4944,.797,0;-.9074,-5.3325,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-2.032,-1.0284,0;-2.59,-1.3482,0;-2.5776,1.3717,0;-2.0226,1.0468,0;-3.421,-1.3442,0;-3.9766,-1.0223,0;-3.9671,1.0584,0;-3.4087,1.3752,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;

Duplicates CHEMBL5191768_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p0.sdf

Formula	C₁₉H₂₀BrN₃O₃S
MW	450.35
InChIKey	UJPXYDWDAYNIBY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	3.7721
PSA	84.31
MR	112.268
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.7286
PM7_Total_Energy_ev	-4445.46576
PM7_Electronic_Energy_ev	-37514.47194
PM7_Dipole_Debye	3.49079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	375.94
PM7_COSMO_Volue_cubic_ang	471.08
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	3.277582854155776
OPENEYE_Name	ethyl 5-(4-bromophenyl)-6-(morpholinomethyl)imidazo[2,1-b]thiazole-3-carboxylate
SMILES	c1cc(ccc1c2c(nc3n2c(cs3)C(=O)OCC)CN4CCOCC4)Br
Canonical_SMILES	CCOC(=O)c1csc2n1c(c1ccc(cc1)Br)c(n2)CN1CCOCC1
InChI	1/C19H20BrN3O3S/c1-2-26-18(24)16-12-27-19-21-15(11-22-7-9-25-10-8-22)17(23(16)19)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3
InChI_3D	1S/C19H20BrN3O3S/c1-2-26-18(24)16-12-27-19-21-15(11-22-7-9-25-10-8-22)17(23(16)19)13-3-5-14(20)6-4-13/h3-6,12H,2,7-11H2,1H3
AuxInfo	1/0/N:17,19,1,2,3,4,13,14,15,16,18,10,5,6,8,11,7,12,9,27,20,22,21,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)/rA:47nCCCCCCCCCCCCCCCCCCCNNNOOOSBrHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;;;d10;s11;;;s13;s14;;s8;s17;s8d9;s7s9s11;s13s14s18;d12;s15s16;s12s19;s9s10;s6;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;/rC:.7038,-3.2179,0;-.9438,-2.6743,0;.3888,-4.1725,0;-1.2588,-3.6289,0;.0359,-2.4737,0;-.5941,-4.3828,0;.5842,-.8118,0;;1.5413,.493,0;3.0782,-.0149,0;2.4863,-.821,0;2.7905,-1.7736,0;-2.5014,-.8562,0;-2.4935,.8788,0;-3.5066,-.8516,0;-3.4987,.8834,0;4.376,-3.8917,0;-1,.0045,0;4.0718,-2.9391,0;.5915,.8064,0;1.5367,-.5071,0;-2,.0091,0;2.1176,-2.5134,0;-4.0104,.0182,0;3.7676,-1.9865,0;2.4944,.797,0;-.9074,-5.3325,0;1.1932,-3.1155,0;-1.2762,-2.3007,0;.7228,-4.5446,0;-1.7486,-3.7292,0;3.5782,-.0174,0;-2.032,-1.0284,0;-2.59,-1.3482,0;-2.5776,1.3717,0;-2.0226,1.0468,0;-3.421,-1.3442,0;-3.9766,-1.0223,0;-3.9671,1.0584,0;-3.4087,1.3752,0;4.8523,-3.7396,0;3.8997,-4.0438,0;4.5281,-4.368,0;-1.0023,-.4955,0;-.9977,.5045,0;3.5955,-3.0912,0;4.5481,-2.787,0;
Duplicates	CHEMBL5191768_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191768_p0.sdf