CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109333 (10020)

Formula C₁₄H₁₃N₃OS

MW 271.34

InChIKey RYWUTGZTYNQSPH-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

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 1.86

logP 2.6566

PSA 78.92

MR 76.8757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.35522

PM7_Total_Energy_ev -2924.67468

PM7_Electronic_Energy_ev -19609.97777

PM7_Dipole_Debye 8.58065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.519

PM7_LUMO_Energy_ev -0.316

PM7_COSMO_Area_square_ang 287.46

PM7_COSMO_Volue_cubic_ang 316.3

PM7_Electron_Affinity_ev 0.316

PM7_Ionization_Energy_ev 8.519

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 2.3789231073997317

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

SMILES c1cc(sc1)c2cccn(c2=O)Cc3c([nH]cn3)C

Canonical_SMILES Cc1[nH]cnc1Cn1cccc(c1=O)c1cccs1

InChI 1/C14H13N3OS/c1-10-12(16-9-15-10)8-17-6-2-4-11(14(17)18)13-5-3-7-19-13/h2-7,9H,8H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H13N3OS/c1-10-12(16-9-15-10)8-17-6-2-4-11(14(17)18)13-5-3-7-19-13/h2-7,9H,8H2,1H3,(H,15,16)

AuxInfo 1/1/N:13,8,1,9,2,10,3,14,4,7,11,6,5,12,16,15,17,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:s1;d1;;d2;;d6;;s8;d8;s5d9;s11;s7;s6;d4s6;s4s7;s10s12s14;d12;s3s5;s1;s2;s3;s4;s8;s9;s10;s13;s13;s13;s14;s14;s16;/rC:3.3189,-.3429,0;2.6488,.4014,0;2.8166,-1.2076,0;-.5008,5.553,0;1.7328,-.0038,0;0,4.0104,0;.8083,4.5993,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7588,4.2886,0;0,3.0104,0;-.8094,4.6001,0;.5037,5.552,0;0,2.0104,0;1.735,2.0001,0;1.8374,-1.0029,0;3.8162,-.2913,0;2.7533,.8903,0;3.0201,-1.6643,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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 CHEMBL109333

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109333.sdf

Formula	C₁₄H₁₃N₃OS
MW	271.34
InChIKey	RYWUTGZTYNQSPH-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
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	1.86
logP	2.6566
PSA	78.92
MR	76.8757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.35522
PM7_Total_Energy_ev	-2924.67468
PM7_Electronic_Energy_ev	-19609.97777
PM7_Dipole_Debye	8.58065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.519
PM7_LUMO_Energy_ev	-0.316
PM7_COSMO_Area_square_ang	287.46
PM7_COSMO_Volue_cubic_ang	316.3
PM7_Electron_Affinity_ev	0.316
PM7_Ionization_Energy_ev	8.519
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	2.3789231073997317
OPENEYE_Name	1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]-3-(2-thienyl)pyridin-2-one
SMILES	c1cc(sc1)c2cccn(c2=O)Cc3c([nH]cn3)C
Canonical_SMILES	Cc1[nH]cnc1Cn1cccc(c1=O)c1cccs1
InChI	1/C14H13N3OS/c1-10-12(16-9-15-10)8-17-6-2-4-11(14(17)18)13-5-3-7-19-13/h2-7,9H,8H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H13N3OS/c1-10-12(16-9-15-10)8-17-6-2-4-11(14(17)18)13-5-3-7-19-13/h2-7,9H,8H2,1H3,(H,15,16)
AuxInfo	1/1/N:13,8,1,9,2,10,3,14,4,7,11,6,5,12,16,15,17,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:s1;d1;;d2;;d6;;s8;d8;s5d9;s11;s7;s6;d4s6;s4s7;s10s12s14;d12;s3s5;s1;s2;s3;s4;s8;s9;s10;s13;s13;s13;s14;s14;s16;/rC:3.3189,-.3429,0;2.6488,.4014,0;2.8166,-1.2076,0;-.5008,5.553,0;1.7328,-.0038,0;0,4.0104,0;.8083,4.5993,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;1.7588,4.2886,0;0,3.0104,0;-.8094,4.6001,0;.5037,5.552,0;0,2.0104,0;1.735,2.0001,0;1.8374,-1.0029,0;3.8162,-.2913,0;2.7533,.8903,0;3.0201,-1.6643,0;-.7947,5.9575,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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	CHEMBL109333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109333.sdf