CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108361_s0_p0_t1 (8930)

Formula C₁₆H₂₀N₃OS

MW 302.41

InChIKey UAHRZSFLMXMQQA-QLXDJAJCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 4.1209

PSA 107.21

MR 88.3853

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.52442

PM7_Total_Energy_ev -3259.41559

PM7_Electronic_Energy_ev -23261.07588

PM7_Dipole_Debye 12.91368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.382

PM7_LUMO_Energy_ev -4.639

PM7_COSMO_Area_square_ang 345.04

PM7_COSMO_Volue_cubic_ang 372.89

PM7_Electron_Affinity_ev 4.639

PM7_Ionization_Energy_ev 11.382

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -8.0105

PM7_Electronigativity_ev 8.0105

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 9.516255413020911

OPENEYE_Name (~{E})-[amino-(thiophene-2-carbonylamino)methylene]-(4-phenylbutyl)ammonium

SMILES c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2cccs2

Canonical_SMILES N/C(=[NH]CCCCc1ccccc1)/NC(=O)c1cccs1

InChI 1/C16H19N3OS/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20)/p+1/fC16H20N3OS/h18-19H,17H2/q+1

InChI_3D 1S/C16H20N3OS/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12,18H,4-5,9,11,17H2,(H,19,20)/b18-16+

AuxInfo 1/1/N:1,2,3,14,15,4,5,6,13,7,16,8,9,10,11,12,17,19,18,20,21/E:(2,3)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;s9;s13;s14;s15;s12;s11s12;w12s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:10.8381,4.0318,0;10.6316,3.0533,0;10.0978,4.7042,0;;9.6752,2.7441,0;9.1414,4.3949,0;1.0015,0,0;-.3065,.9518,0;8.9252,3.4133,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;7.9737,3.1056,0;7.0222,2.7979,0;6.0707,2.4902,0;5.1193,2.1825,0;3.6348,3.5229,0;2.4741,2.2373,0;4.1678,1.8749,0;3.007,.5893,0;.5008,1.5426,0;11.3138,4.1857,0;11.0032,2.7188,0;10.2032,5.193,0;-.2944,-.4041,0;9.572,2.2548,0;8.7713,4.7311,0;1.2949,-.4049,0;-.7821,1.1061,0;8.1276,2.6298,0;7.8199,3.5813,0;7.1761,2.3222,0;6.8684,3.2736,0;6.2246,2.0145,0;5.9169,2.966,0;5.2731,1.7068,0;4.9654,2.6583,0;3.2637,3.858,0;4.1106,3.6767,0;2.103,2.5724,0;4.0631,1.3859,0;

Duplicates CHEMBL108361_s0_p0_t1;CHEMBL108361_s0_p7_t0;CHEMBL108361_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108361_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108361_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108361_s0_p0_t1.sdf

Formula	C₁₆H₂₀N₃OS
MW	302.41
InChIKey	UAHRZSFLMXMQQA-QLXDJAJCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	4.1209
PSA	107.21
MR	88.3853
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.52442
PM7_Total_Energy_ev	-3259.41559
PM7_Electronic_Energy_ev	-23261.07588
PM7_Dipole_Debye	12.91368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.382
PM7_LUMO_Energy_ev	-4.639
PM7_COSMO_Area_square_ang	345.04
PM7_COSMO_Volue_cubic_ang	372.89
PM7_Electron_Affinity_ev	4.639
PM7_Ionization_Energy_ev	11.382
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-8.0105
PM7_Electronigativity_ev	8.0105
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	9.516255413020911
OPENEYE_Name	(~{E})-[amino-(thiophene-2-carbonylamino)methylene]-(4-phenylbutyl)ammonium
SMILES	c1ccc(cc1)CCCC[NH+]=C(N)NC(=O)c2cccs2
Canonical_SMILES	N/C(=[NH]CCCCc1ccccc1)/NC(=O)c1cccs1
InChI	1/C16H19N3OS/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H3,17,18,19,20)/p+1/fC16H20N3OS/h18-19H,17H2/q+1
InChI_3D	1S/C16H20N3OS/c17-16(19-15(20)14-10-6-12-21-14)18-11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12,18H,4-5,9,11,17H2,(H,19,20)/b18-16+
AuxInfo	1/1/N:1,2,3,14,15,4,5,6,13,7,16,8,9,10,11,12,17,19,18,20,21/E:(2,3)(7,8)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;s4;d4;d5s6;d7;s10;;s9;s13;s14;s15;s12;s11s12;w12s16;d11;s8s10;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;/rC:10.8381,4.0318,0;10.6316,3.0533,0;10.0978,4.7042,0;;9.6752,2.7441,0;9.1414,4.3949,0;1.0015,0,0;-.3065,.9518,0;8.9252,3.4133,0;1.3133,.9518,0;2.2648,1.2595,0;3.4256,2.545,0;7.9737,3.1056,0;7.0222,2.7979,0;6.0707,2.4902,0;5.1193,2.1825,0;3.6348,3.5229,0;2.4741,2.2373,0;4.1678,1.8749,0;3.007,.5893,0;.5008,1.5426,0;11.3138,4.1857,0;11.0032,2.7188,0;10.2032,5.193,0;-.2944,-.4041,0;9.572,2.2548,0;8.7713,4.7311,0;1.2949,-.4049,0;-.7821,1.1061,0;8.1276,2.6298,0;7.8199,3.5813,0;7.1761,2.3222,0;6.8684,3.2736,0;6.2246,2.0145,0;5.9169,2.966,0;5.2731,1.7068,0;4.9654,2.6583,0;3.2637,3.858,0;4.1106,3.6767,0;2.103,2.5724,0;4.0631,1.3859,0;
Duplicates	CHEMBL108361_s0_p0_t1;CHEMBL108361_s0_p7_t0;CHEMBL108361_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108361_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108361_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108361_s0_p0_t1.sdf