CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110584_t1 (11445)

Formula C₁₅H₁₅N₃OS

MW 285.36

InChIKey NNTYKMWUAOFQEO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.15

logP 2.965

PSA 78.92

MR 81.8417

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.85741

PM7_Total_Energy_ev -3074.79848

PM7_Electronic_Energy_ev -21622.98468

PM7_Dipole_Debye 8.1617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.445

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 301.86

PM7_COSMO_Volue_cubic_ang 337.96

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 8.445

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.3535

PM7_Electronigativity_ev 4.3535

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.316138610534034

OPENEYE_Name 1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3-(3-methyl-2-thienyl)pyridin-2-one

SMILES c1csc(c1C)c2cccn(c2=O)Cc3c([nH]cn3)C

Canonical_SMILES Cc1[nH]cnc1Cn1cccc(c1=O)c1sccc1C

InChI 1/C15H15N3OS/c1-10-5-7-20-14(10)12-4-3-6-18(15(12)19)8-13-11(2)16-9-17-13/h3-7,9H,8H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H15N3OS/c1-10-5-7-20-14(10)12-4-3-6-18(15(12)19)8-13-11(2)16-9-17-13/h3-7,9H,8H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:13,14,8,9,1,10,2,15,3,4,6,11,7,5,12,16,17,18,19,20/F:m/rA:35nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;d6;;s8;d8;s5d9;s11;s4;s6;s7;s3s6;d3s7;s10s12s15;d12;s2s5;s1;s2;s3;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:2.8161,-1.2109,0;3.3162,-.345,0;-.5008,5.553,0;1.8371,-.9999,0;1.7328,-.0038,0;.8083,4.5993,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.0928,-1.6678,0;1.7588,4.2886,0;0,3.0104,0;.5037,5.552,0;-.8094,4.6001,0;0,2.0104,0;1.735,2.0001,0;2.6515,.4026,0;3.0187,-1.668,0;3.8137,-.2944,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.7589,-1.2957,0;1.4268,-2.0399,0;.7207,-2.0017,0;1.6035,3.8134,0;1.9141,4.7639,0;2.234,4.1333,0;.5,3.0104,0;-.5,3.0104,0;.7987,5.9557,0;

Duplicates CHEMBL110584_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110584_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110584_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110584_t1.sdf

Formula	C₁₅H₁₅N₃OS
MW	285.36
InChIKey	NNTYKMWUAOFQEO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.15
logP	2.965
PSA	78.92
MR	81.8417
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.85741
PM7_Total_Energy_ev	-3074.79848
PM7_Electronic_Energy_ev	-21622.98468
PM7_Dipole_Debye	8.1617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.445
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	301.86
PM7_COSMO_Volue_cubic_ang	337.96
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	8.445
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.3535
PM7_Electronigativity_ev	4.3535
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.316138610534034
OPENEYE_Name	1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3-(3-methyl-2-thienyl)pyridin-2-one
SMILES	c1csc(c1C)c2cccn(c2=O)Cc3c([nH]cn3)C
Canonical_SMILES	Cc1[nH]cnc1Cn1cccc(c1=O)c1sccc1C
InChI	1/C15H15N3OS/c1-10-5-7-20-14(10)12-4-3-6-18(15(12)19)8-13-11(2)16-9-17-13/h3-7,9H,8H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H15N3OS/c1-10-5-7-20-14(10)12-4-3-6-18(15(12)19)8-13-11(2)16-9-17-13/h3-7,9H,8H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:13,14,8,9,1,10,2,15,3,4,6,11,7,5,12,16,17,18,19,20/F:m/rA:35nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHH/rB:d1;;s1;d4;;d6;;s8;d8;s5d9;s11;s4;s6;s7;s3s6;d3s7;s10s12s15;d12;s2s5;s1;s2;s3;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:2.8161,-1.2109,0;3.3162,-.345,0;-.5008,5.553,0;1.8371,-.9999,0;1.7328,-.0038,0;.8083,4.5993,0;0,4.0104,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.0928,-1.6678,0;1.7588,4.2886,0;0,3.0104,0;.5037,5.552,0;-.8094,4.6001,0;0,2.0104,0;1.735,2.0001,0;2.6515,.4026,0;3.0187,-1.668,0;3.8137,-.2944,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;.7589,-1.2957,0;1.4268,-2.0399,0;.7207,-2.0017,0;1.6035,3.8134,0;1.9141,4.7639,0;2.234,4.1333,0;.5,3.0104,0;-.5,3.0104,0;.7987,5.9557,0;
Duplicates	CHEMBL110584_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110584_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110584_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110584_t1.sdf