CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194551_m1_p0 (2537166)

Formula C₂₅H₂₁N₃O₂S

MW 427.52

InChIKey XSVACMAZLYHYBK-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 4.7293

PSA 91.82

MR 132.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.67931

PM7_Total_Energy_ev -4678.18816

PM7_Electronic_Energy_ev -36446.37278

PM7_Dipole_Debye 8.1857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 445.6

PM7_COSMO_Volue_cubic_ang 492.71

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.952

PM7_Electronigativity_ev 4.952

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 3.2419756742464303

OPENEYE_Name 1-phenyl-2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]phenoxy]ethanone

SMILES c1ccc(cc1)C(=O)COc2ccc(cc2)c3nc4ccc(cc4s3)C5=NCCCN5

Canonical_SMILES O=C(c1ccccc1)COc1ccc(cc1)c1nc2c(s1)cc(cc2)C1=NCCCN1

InChI 1/C25H21N3O2S/c29-22(17-5-2-1-3-6-17)16-30-20-10-7-18(8-11-20)25-28-21-12-9-19(15-23(21)31-25)24-26-13-4-14-27-24/h1-3,5-12,15H,4,13-14,16H2,(H,26,27)/f/h26H

InChI_3D 1S/C25H21N3O2S/c29-22(17-5-2-1-3-6-17)16-30-20-10-7-18(8-11-20)25-28-21-12-9-19(15-23(21)31-25)24-26-13-4-14-27-24/h1-3,5-12,15H,4,13-14,16H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,22,7,8,4,5,6,10,11,9,23,24,12,25,15,13,14,17,16,21,18,20,19,27,28,26,29,30,31/E:(2,3)(5,6)(7,8)(10,11)(13,14)(26,27)/F:1,2,3,22,7,8,4,5,6,10,11,9,24,23,12,25,15,13,14,17,16,21,18,20,19,28,27,26,29,30,31/E:(2,3)(5,6)(7,8)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d6;d4;s5;;s4d5;s6d12;d7s8;s9;s10d11;s12d16;s13;s14;s15;;s22;s22;s21;s16d19;d20s23;s20s24;d21;s17s25;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:11.3065,2.2348,0;10.809,1.3673,0;10.8089,3.1023,0;4.7832,1.3699,0;4.7834,-.3651,0;;9.8038,1.3672,0;9.8037,3.1022,0;.868,-.4978,0;5.7884,1.3699,0;5.7886,-.3651,0;.868,1.5138,0;4.2858,.5024,0;0,1.0058,0;9.2961,2.2347,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;-.8675,1.5032,0;8.2961,2.2346,0;-2.6112,2.4929,0;-2.6025,1.4929,0;-1.7437,3.0005,0;7.7961,1.3686,0;2.6938,-.3125,0;-1.735,.9956,0;-.8676,2.5082,0;7.796,3.1006,0;7.2962,.5025,0;2.6938,1.3169,0;11.8065,2.2349,0;11.0597,.9347,0;11.0596,3.535,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4327,-.2506,0;9.5552,.9335,0;9.555,3.536,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;-3.1029,2.4023,0;-2.7853,2.9616,0;-2.7712,1.0223,0;-3.0955,1.5764,0;-2.068,3.381,0;-1.426,3.3866,0;8.2292,1.1186,0;7.3631,1.6186,0;-.436,2.7607,0;

Duplicates CHEMBL5194551_m1_p0;CHEMBL5222218_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194551_m1_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194551_m1_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194551_m1_p0.sdf

Formula	C₂₅H₂₁N₃O₂S
MW	427.52
InChIKey	XSVACMAZLYHYBK-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	4.7293
PSA	91.82
MR	132.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.67931
PM7_Total_Energy_ev	-4678.18816
PM7_Electronic_Energy_ev	-36446.37278
PM7_Dipole_Debye	8.1857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	445.6
PM7_COSMO_Volue_cubic_ang	492.71
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.952
PM7_Electronigativity_ev	4.952
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	3.2419756742464303
OPENEYE_Name	1-phenyl-2-[4-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,3-benzothiazol-2-yl]phenoxy]ethanone
SMILES	c1ccc(cc1)C(=O)COc2ccc(cc2)c3nc4ccc(cc4s3)C5=NCCCN5
Canonical_SMILES	O=C(c1ccccc1)COc1ccc(cc1)c1nc2c(s1)cc(cc2)C1=NCCCN1
InChI	1/C25H21N3O2S/c29-22(17-5-2-1-3-6-17)16-30-20-10-7-18(8-11-20)25-28-21-12-9-19(15-23(21)31-25)24-26-13-4-14-27-24/h1-3,5-12,15H,4,13-14,16H2,(H,26,27)/f/h26H
InChI_3D	1S/C25H21N3O2S/c29-22(17-5-2-1-3-6-17)16-30-20-10-7-18(8-11-20)25-28-21-12-9-19(15-23(21)31-25)24-26-13-4-14-27-24/h1-3,5-12,15H,4,13-14,16H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,22,7,8,4,5,6,10,11,9,23,24,12,25,15,13,14,17,16,21,18,20,19,27,28,26,29,30,31/E:(2,3)(5,6)(7,8)(10,11)(13,14)(26,27)/F:1,2,3,22,7,8,4,5,6,10,11,9,24,23,12,25,15,13,14,17,16,21,18,20,19,28,27,26,29,30,31/E:(2,3)(5,6)(7,8)(10,11)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d6;d4;s5;;s4d5;s6d12;d7s8;s9;s10d11;s12d16;s13;s14;s15;;s22;s22;s21;s16d19;d20s23;s20s24;d21;s17s25;s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s28;/rC:11.3065,2.2348,0;10.809,1.3673,0;10.8089,3.1023,0;4.7832,1.3699,0;4.7834,-.3651,0;;9.8038,1.3672,0;9.8037,3.1022,0;.868,-.4978,0;5.7884,1.3699,0;5.7886,-.3651,0;.868,1.5138,0;4.2858,.5024,0;0,1.0058,0;9.2961,2.2347,0;1.736,-.0012,0;6.2962,.5025,0;1.736,1.0058,0;3.2858,.5023,0;-.8675,1.5032,0;8.2961,2.2346,0;-2.6112,2.4929,0;-2.6025,1.4929,0;-1.7437,3.0005,0;7.7961,1.3686,0;2.6938,-.3125,0;-1.735,.9956,0;-.8676,2.5082,0;7.796,3.1006,0;7.2962,.5025,0;2.6938,1.3169,0;11.8065,2.2349,0;11.0597,.9347,0;11.0596,3.535,0;4.5326,1.8025,0;4.5327,-.7978,0;-.4327,-.2506,0;9.5552,.9335,0;9.555,3.536,0;.8677,-.9978,0;6.0371,1.8037,0;6.0373,-.7988,0;.868,2.0138,0;-3.1029,2.4023,0;-2.7853,2.9616,0;-2.7712,1.0223,0;-3.0955,1.5764,0;-2.068,3.381,0;-1.426,3.3866,0;8.2292,1.1186,0;7.3631,1.6186,0;-.436,2.7607,0;
Duplicates	CHEMBL5194551_m1_p0;CHEMBL5222218_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194551_m1_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194551_m1_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194551_m1_p0.sdf