CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100132_s0_t1 (139)

Formula C₁₉H₂₁N₅O₂S

MW 383.47

InChIKey DDUGCXRIJMLBFH-JUBGBWGGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 3

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 1.62

logP 4.1727

PSA 133.78

MR 107.197

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.30408

PM7_Total_Energy_ev -4313.79522

PM7_Electronic_Energy_ev -32458.55831

PM7_Dipole_Debye 1.75392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 417.21

PM7_COSMO_Volue_cubic_ang 455.36

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 7.577

PM7_Global_Hardness_ev 3.7885

PM7_Global_Softness_ev 0.2639567110993797

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -0.947125

PM7_Electrophilicity_ev 3.24360647353834

OPENEYE_Name ~{N}-[[5-[2-[[(~{E})-~{N}'-(2-phenylethyl)carbamimidoyl]amino]thiazol-4-yl]-2-furyl]methyl]acetamide

SMILES c1ccc(cc1)CCN=C(N)Nc2nc(cs2)c3ccc(o3)CNC(=O)C

Canonical_SMILES N/C(=NCCc1ccccc1)/Nc1scc(n1)c1ccc(o1)CNC(=O)C

InChI 1/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)/f/h22,24H,20H2

InChI_3D 1S/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)

AuxInfo 1/1/N:16,1,2,3,4,5,7,6,17,19,18,8,14,9,12,10,11,15,13,21,24,23,20,22,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8;d6s10;d7;;;;s14;s9;s12;s17;s10d13;s15;s13s15;s14s18;w15s19;d14;s11s12;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;/rC:7.1442,-.8123,0;7.3563,.165,0;6.1936,-1.1228,0;6.6102,.8386,0;5.4475,-.4492,0;-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;5.652,.5349,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-.2339,-4.8506,0;2.4738,2.2375,0;-.2371,-5.8506,0;4.9098,1.205,0;-1.0952,-3.3479,0;4.1675,1.8752,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-1.0984,-4.3479,0;3.4252,2.5453,0;.6337,-4.3533,0;-.2781,-1.7591,0;.5007,1.5426,0;7.5154,-1.1473,0;7.8323,.3182,0;6.0897,-1.6119,0;6.7162,1.3272,0;4.9723,-.6045,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;.2629,-5.8522,0;-.737,-5.849,0;-.2386,-6.3506,0;5.2448,1.5762,0;4.5747,.8339,0;-.5952,-3.3495,0;-1.5952,-3.3463,0;4.5026,2.2463,0;3.8324,1.504,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-1.5322,-4.5965,0;

Duplicates CHEMBL100132_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.sdf

Formula	C₁₉H₂₁N₅O₂S
MW	383.47
InChIKey	DDUGCXRIJMLBFH-JUBGBWGGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	3
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	1.62
logP	4.1727
PSA	133.78
MR	107.197
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.30408
PM7_Total_Energy_ev	-4313.79522
PM7_Electronic_Energy_ev	-32458.55831
PM7_Dipole_Debye	1.75392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	417.21
PM7_COSMO_Volue_cubic_ang	455.36
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	7.577
PM7_Global_Hardness_ev	3.7885
PM7_Global_Softness_ev	0.2639567110993797
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-0.947125
PM7_Electrophilicity_ev	3.24360647353834
OPENEYE_Name	~{N}-[[5-[2-[[(~{E})-~{N}'-(2-phenylethyl)carbamimidoyl]amino]thiazol-4-yl]-2-furyl]methyl]acetamide
SMILES	c1ccc(cc1)CCN=C(N)Nc2nc(cs2)c3ccc(o3)CNC(=O)C
Canonical_SMILES	N/C(=NCCc1ccccc1)/Nc1scc(n1)c1ccc(o1)CNC(=O)C
InChI	1/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)/f/h22,24H,20H2
InChI_3D	1S/C19H21N5O2S/c1-13(25)22-11-15-7-8-17(26-15)16-12-27-19(23-16)24-18(20)21-10-9-14-5-3-2-4-6-14/h2-8,12H,9-11H2,1H3,(H,22,25)(H3,20,21,23,24)
AuxInfo	1/1/N:16,1,2,3,4,5,7,6,17,19,18,8,14,9,12,10,11,15,13,21,24,23,20,22,25,26,27/E:(3,4)(5,6)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;;d4s5;d8;d6s10;d7;;;;s14;s9;s12;s17;s10d13;s15;s13s15;s14s18;w15s19;d14;s11s12;s8s13;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s22;s23;/rC:7.1442,-.8123,0;7.3563,.165,0;6.1936,-1.1228,0;6.6102,.8386,0;5.4475,-.4492,0;-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;5.652,.5349,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-.2339,-4.8506,0;2.4738,2.2375,0;-.2371,-5.8506,0;4.9098,1.205,0;-1.0952,-3.3479,0;4.1675,1.8752,0;1.0014,0,0;1.7315,2.9076,0;2.2646,1.2597,0;-1.0984,-4.3479,0;3.4252,2.5453,0;.6337,-4.3533,0;-.2781,-1.7591,0;.5007,1.5426,0;7.5154,-1.1473,0;7.8323,.3182,0;6.0897,-1.6119,0;6.7162,1.3272,0;4.9723,-.6045,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;.2629,-5.8522,0;-.737,-5.849,0;-.2386,-6.3506,0;5.2448,1.5762,0;4.5747,.8339,0;-.5952,-3.3495,0;-1.5952,-3.3463,0;4.5026,2.2463,0;3.8324,1.504,0;1.8361,3.3966,0;1.2558,2.7538,0;2.6357,.9246,0;-1.5322,-4.5965,0;
Duplicates	CHEMBL100132_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100132_s0_t1.sdf