CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112406_s0_t1 (13603)

Formula C₂₁H₂₃N₅O₂S

MW 409.51

InChIKey ZFZWDSSPFYATLM-DBODBUCMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 4.416

PSA 129.87

MR 116.457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.18679

PM7_Total_Energy_ev -4586.95217

PM7_Electronic_Energy_ev -36520.2214

PM7_Dipole_Debye 6.98335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 438.92

PM7_COSMO_Volue_cubic_ang 485.86

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 2.981173369636531

OPENEYE_Name ~{N}-[[3-[2-[[(~{E})-~{N}'-(2-phenoxyethyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide

SMILES c1ccc(cc1)OCCN=C(N)Nc2nc(cs2)c3cccc(c3)CNC(=O)C

Canonical_SMILES CC(=O)NCc1cccc(c1)c1csc(n1)N/C(=N/CCOc1ccccc1)/N

InChI 1/C21H23N5O2S/c1-15(27)24-13-16-6-5-7-17(12-16)19-14-29-21(25-19)26-20(22)23-10-11-28-18-8-3-2-4-9-18/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H3,22,23,25,26)/f/h24,26H,22H2

InChI_3D 1S/C21H23N5O2S/c1-15(27)24-13-16-6-5-7-17(12-16)19-14-29-21(25-19)26-20(22)23-10-11-28-18-8-3-2-4-9-18/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H3,22,23,25,26)

AuxInfo 1/1/N:18,1,2,3,4,6,5,7,8,20,21,9,19,10,16,12,11,13,14,17,15,23,26,25,22,24,27,28,29/E:(3,4)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;s5d9;d6s9;d7s8;d10s11;;;;s16;s12;;s20;s14d15;s17;s15s17;s16s19;w17s20;d16;s13s21;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/rC:8.5163,1.4614,0;7.776,2.1337,0;8.3099,.4829,0;-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;6.8196,1.8243,0;7.3535,.1735,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;6.6035,.8427,0;;1.3131,.9519,0;-4.7608,-2.1133,0;2.4738,2.2375,0;-5.7554,-2.0089,0;-3.1786,-1.4086,0;4.1675,1.8752,0;4.9098,1.205,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-4.1731,-1.3042,0;3.4252,2.5453,0;-4.354,-3.0268,0;5.652,.5349,0;.5007,1.5426,0;8.992,1.6153,0;7.8813,2.6225,0;8.6815,.1484,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;6.4494,2.1605,0;7.2504,-.3157,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;4.5026,2.2463,0;3.8324,1.504,0;4.5747,.8339,0;5.2448,1.5762,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-4.3766,-.8475,0;

Duplicates CHEMBL112406_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112406_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112406_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112406_s0_t1.sdf

Formula	C₂₁H₂₃N₅O₂S
MW	409.51
InChIKey	ZFZWDSSPFYATLM-DBODBUCMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	4.416
PSA	129.87
MR	116.457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.18679
PM7_Total_Energy_ev	-4586.95217
PM7_Electronic_Energy_ev	-36520.2214
PM7_Dipole_Debye	6.98335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	438.92
PM7_COSMO_Volue_cubic_ang	485.86
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	2.981173369636531
OPENEYE_Name	~{N}-[[3-[2-[[(~{E})-~{N}'-(2-phenoxyethyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide
SMILES	c1ccc(cc1)OCCN=C(N)Nc2nc(cs2)c3cccc(c3)CNC(=O)C
Canonical_SMILES	CC(=O)NCc1cccc(c1)c1csc(n1)N/C(=N/CCOc1ccccc1)/N
InChI	1/C21H23N5O2S/c1-15(27)24-13-16-6-5-7-17(12-16)19-14-29-21(25-19)26-20(22)23-10-11-28-18-8-3-2-4-9-18/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H3,22,23,25,26)/f/h24,26H,22H2
InChI_3D	1S/C21H23N5O2S/c1-15(27)24-13-16-6-5-7-17(12-16)19-14-29-21(25-19)26-20(22)23-10-11-28-18-8-3-2-4-9-18/h2-9,12,14H,10-11,13H2,1H3,(H,24,27)(H3,22,23,25,26)
AuxInfo	1/1/N:18,1,2,3,4,6,5,7,8,20,21,9,19,10,16,12,11,13,14,17,15,23,26,25,22,24,27,28,29/E:(3,4)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;;s5d9;d6s9;d7s8;d10s11;;;;s16;s12;;s20;s14d15;s17;s15s17;s16s19;w17s20;d16;s13s21;s10s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s24;s25;/rC:8.5163,1.4614,0;7.776,2.1337,0;8.3099,.4829,0;-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;6.8196,1.8243,0;7.3535,.1735,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;6.6035,.8427,0;;1.3131,.9519,0;-4.7608,-2.1133,0;2.4738,2.2375,0;-5.7554,-2.0089,0;-3.1786,-1.4086,0;4.1675,1.8752,0;4.9098,1.205,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-4.1731,-1.3042,0;3.4252,2.5453,0;-4.354,-3.0268,0;5.652,.5349,0;.5007,1.5426,0;8.992,1.6153,0;7.8813,2.6225,0;8.6815,.1484,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;6.4494,2.1605,0;7.2504,-.3157,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;4.5026,2.2463,0;3.8324,1.504,0;4.5747,.8339,0;5.2448,1.5762,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-4.3766,-.8475,0;
Duplicates	CHEMBL112406_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112406_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112406_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112406_s0_t1.sdf