CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112352 (13530)

Formula C₁₆H₂₁N₅O₂S

MW 347.43

InChIKey QYZDULWYQIGONQ-BNQPNUKHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.75

logP 2.9834

PSA 129.87

MR 96.3358

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.71176

PM7_Total_Energy_ev -3945.66206

PM7_Electronic_Energy_ev -30707.09414

PM7_Dipole_Debye 6.36757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 357.63

PM7_COSMO_Volue_cubic_ang 426.44

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -4.714

PM7_Electronigativity_ev 4.714

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 2.8784709844559586

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

SMILES c1cc(cc(c1)CNC(=O)C)c2csc(n2)NC(=NCCOC)N

Canonical_SMILES COCC/N=C(/Nc1scc(n1)c1cccc(c1)CNC(=O)C)N

InChI 1/C16H21N5O2S/c1-11(22)19-9-12-4-3-5-13(8-12)14-10-24-16(20-14)21-15(17)18-6-7-23-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,22)(H3,17,18,20,21)/f/h19,21H,17H2

InChI_3D 1S/C16H21N5O2S/c1-11(22)19-9-12-4-3-5-13(8-12)14-10-24-16(20-14)21-15(17)18-6-7-23-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,22)(H3,17,18,20,21)

AuxInfo 1/1/N:12,13,1,3,2,15,16,4,14,5,10,7,6,8,11,9,19,18,21,17,20,22,23,24/F:m/rA:45nCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;;;s10;;s7;;s15;s8d9;w11s15;s11;s9s11;s10s14;d10;s13s16;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s21;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;;1.3131,.9519,0;-4.7608,-2.1133,0;2.4738,2.2375,0;-5.7554,-2.0089,0;2.5684,6.8191,0;-3.1786,-1.4086,0;1.9407,3.8855,0;2.1499,4.8634,0;1.0014,0,0;1.7315,2.9076,0;3.4252,2.5453,0;2.2646,1.2597,0;-4.1731,-1.3042,0;-4.354,-3.0268,0;2.3591,5.8413,0;.5007,1.5426,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;3.0573,6.7145,0;2.0794,6.9237,0;2.673,7.3081,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;1.4518,3.9901,0;2.4297,3.7809,0;2.6389,4.7588,0;1.661,4.968,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;-4.3766,-.8475,0;

Duplicates CHEMBL112352

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112352.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112352.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112352.sdf

Formula	C₁₆H₂₁N₅O₂S
MW	347.43
InChIKey	QYZDULWYQIGONQ-BNQPNUKHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.75
logP	2.9834
PSA	129.87
MR	96.3358
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.71176
PM7_Total_Energy_ev	-3945.66206
PM7_Electronic_Energy_ev	-30707.09414
PM7_Dipole_Debye	6.36757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	357.63
PM7_COSMO_Volue_cubic_ang	426.44
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-4.714
PM7_Electronigativity_ev	4.714
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	2.8784709844559586
OPENEYE_Name	~{N}-[[3-[2-[[(~{E})-~{N}'-(2-methoxyethyl)carbamimidoyl]amino]thiazol-4-yl]phenyl]methyl]acetamide
SMILES	c1cc(cc(c1)CNC(=O)C)c2csc(n2)NC(=NCCOC)N
Canonical_SMILES	COCC/N=C(/Nc1scc(n1)c1cccc(c1)CNC(=O)C)N
InChI	1/C16H21N5O2S/c1-11(22)19-9-12-4-3-5-13(8-12)14-10-24-16(20-14)21-15(17)18-6-7-23-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,22)(H3,17,18,20,21)/f/h19,21H,17H2
InChI_3D	1S/C16H21N5O2S/c1-11(22)19-9-12-4-3-5-13(8-12)14-10-24-16(20-14)21-15(17)18-6-7-23-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,19,22)(H3,17,18,20,21)
AuxInfo	1/1/N:12,13,1,3,2,15,16,4,14,5,10,7,6,8,11,9,19,18,21,17,20,22,23,24/F:m/rA:45nCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;;;s10;;s7;;s15;s8d9;w11s15;s11;s9s11;s10s14;d10;s13s16;s5s9;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s19;s20;s21;/rC:-.77,-2.5338,0;-.1846,-1.7229,0;-1.7697,-2.4288,0;-1.5886,-.7033,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1841,-1.513,0;;1.3131,.9519,0;-4.7608,-2.1133,0;2.4738,2.2375,0;-5.7554,-2.0089,0;2.5684,6.8191,0;-3.1786,-1.4086,0;1.9407,3.8855,0;2.1499,4.8634,0;1.0014,0,0;1.7315,2.9076,0;3.4252,2.5453,0;2.2646,1.2597,0;-4.1731,-1.3042,0;-4.354,-3.0268,0;2.3591,5.8413,0;.5007,1.5426,0;-.5659,-2.9902,0;.3126,-1.7751,0;-2.0624,-2.8342,0;-1.7906,-.2459,0;-.7821,1.1062,0;-5.8076,-2.5062,0;-5.7031,-1.5116,0;-6.2526,-1.9567,0;3.0573,6.7145,0;2.0794,6.9237,0;2.673,7.3081,0;-3.2308,-1.9059,0;-3.1264,-.9114,0;1.4518,3.9901,0;2.4297,3.7809,0;2.6389,4.7588,0;1.661,4.968,0;3.5298,3.0342,0;3.7964,2.2102,0;2.6357,.9246,0;-4.3766,-.8475,0;
Duplicates	CHEMBL112352
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112352.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112352.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112352.sdf