CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110583 (11443)

Formula C₁₄H₁₂BrN₃OS

MW 350.23

InChIKey HPDOQRSKGUWLRA-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

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 3.03

logP 3.4191

PSA 78.92

MR 84.5757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.02291

PM7_Total_Energy_ev -3133.58029

PM7_Electronic_Energy_ev -21116.93688

PM7_Dipole_Debye 10.22695

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.682

PM7_LUMO_Energy_ev -0.551

PM7_COSMO_Area_square_ang 311.54

PM7_COSMO_Volue_cubic_ang 346.08

PM7_Electron_Affinity_ev 0.551

PM7_Ionization_Energy_ev 8.682

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -4.6165

PM7_Electronigativity_ev 4.6165

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 2.6210887037264787

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

SMILES c1cc(sc1c2cccn(c2=O)Cc3c([nH]cn3)C)Br

Canonical_SMILES Brc1ccc(s1)c1cccn(c1=O)Cc1nc[nH]c1C

InChI 1/C14H12BrN3OS/c1-9-11(17-8-16-9)7-18-6-2-3-10(14(18)19)12-4-5-13(15)20-12/h2-6,8H,7H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H12BrN3OS/c1-9-11(17-8-16-9)7-18-6-2-3-10(14(18)19)12-4-5-13(15)20-12/h2-6,8H,7H2,1H3,(H,16,17)

AuxInfo 1/1/N:13,8,9,1,2,10,14,3,6,11,5,4,7,12,20,16,15,17,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNOSBrHHHHHHHHHHHH/rB:s1;;d1;;d5;d2;;s8;d8;s4d9;s11;s6;s5;d3s5;s3s6;s10s12s14;d12;s4s7;s7;s1;s2;s3;s8;s9;s10;s13;s13;s13;s14;s14;s16;/rC:1.8329,-.9987,0;2.8121,-1.2087,0;-.5008,5.553,0;1.7328,-.0038,0;0,4.0104,0;.8083,4.5993,0;3.3166,-.3435,0;-.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;2.6461,.4046,0;4.3114,-.2422,0;1.4602,-1.3321,0;3.0141,-1.6661,0;-.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 CHEMBL110583

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110583.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110583.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110583.sdf

Formula	C₁₄H₁₂BrN₃OS
MW	350.23
InChIKey	HPDOQRSKGUWLRA-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
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	3.03
logP	3.4191
PSA	78.92
MR	84.5757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.02291
PM7_Total_Energy_ev	-3133.58029
PM7_Electronic_Energy_ev	-21116.93688
PM7_Dipole_Debye	10.22695
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.682
PM7_LUMO_Energy_ev	-0.551
PM7_COSMO_Area_square_ang	311.54
PM7_COSMO_Volue_cubic_ang	346.08
PM7_Electron_Affinity_ev	0.551
PM7_Ionization_Energy_ev	8.682
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-4.6165
PM7_Electronigativity_ev	4.6165
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	2.6210887037264787
OPENEYE_Name	3-(5-bromo-2-thienyl)-1-[(5-methyl-1~{H}-imidazol-4-yl)methyl]pyridin-2-one
SMILES	c1cc(sc1c2cccn(c2=O)Cc3c([nH]cn3)C)Br
Canonical_SMILES	Brc1ccc(s1)c1cccn(c1=O)Cc1nc[nH]c1C
InChI	1/C14H12BrN3OS/c1-9-11(17-8-16-9)7-18-6-2-3-10(14(18)19)12-4-5-13(15)20-12/h2-6,8H,7H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H12BrN3OS/c1-9-11(17-8-16-9)7-18-6-2-3-10(14(18)19)12-4-5-13(15)20-12/h2-6,8H,7H2,1H3,(H,16,17)
AuxInfo	1/1/N:13,8,9,1,2,10,14,3,6,11,5,4,7,12,20,16,15,17,18,19/F:m/rA:32nCCCCCCCCCCCCCCNNNOSBrHHHHHHHHHHHH/rB:s1;;d1;;d5;d2;;s8;d8;s4d9;s11;s6;s5;d3s5;s3s6;s10s12s14;d12;s4s7;s7;s1;s2;s3;s8;s9;s10;s13;s13;s13;s14;s14;s16;/rC:1.8329,-.9987,0;2.8121,-1.2087,0;-.5008,5.553,0;1.7328,-.0038,0;0,4.0104,0;.8083,4.5993,0;3.3166,-.3435,0;-.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;2.6461,.4046,0;4.3114,-.2422,0;1.4602,-1.3321,0;3.0141,-1.6661,0;-.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	CHEMBL110583
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110583.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110583.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110583.sdf