CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188043 (2529983)

Formula C₇H₅BrN₂OS

MW 245.09

InChIKey APRWXTXKQGIZJK-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.6595

PSA 70.23

MR 50.5862

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.72491

PM7_Total_Energy_ev -1991.98171

PM7_Electronic_Energy_ev -9563.86446

PM7_Dipole_Debye 2.36032

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev -1.463

PM7_COSMO_Area_square_ang 221.95

PM7_COSMO_Volue_cubic_ang 222.93

PM7_Electron_Affinity_ev 1.463

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -5.552

PM7_Electronigativity_ev 5.552

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 3.7692227928588897

OPENEYE_Name 2-bromo-~{N}-prop-2-ynyl-thiazole-4-carboxamide

SMILES C#CCNC(=O)c1csc(n1)Br

Canonical_SMILES Brc1nc(cs1)C(=O)NCC#C

InChI 1/C7H5BrN2OS/c1-2-3-9-6(11)5-4-12-7(8)10-5/h1,4H,3H2,(H,9,11)/f/h9H

InChI_3D 1S/C7H5BrN2OS/c1-2-3-9-6(11)5-4-12-7(8)10-5/h1,4H,3H2,(H,9,11)

AuxInfo 1/1/N:1,2,7,3,4,6,5,12,9,8,10,11/F:m/rA:17nCCCCCCCNNOSBrHHHHH/rB:t1;;d3;;s4;s2;s4d5;s6s7;d6;s3s5;s5;s1;s3;s7;s7;s9;/rC:-1.9499,-4.147,0;-1.3611,-3.3388,0;-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-.7722,-2.5306,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5007,1.5426,0;2.2646,1.2597,0;-2.2443,-4.5511,0;-.7821,1.1062,0;-1.1763,-2.2361,0;-.3681,-2.825,0;.3139,-1.7752,0;

Duplicates CHEMBL5188043

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188043.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188043.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188043.sdf

Formula	C₇H₅BrN₂OS
MW	245.09
InChIKey	APRWXTXKQGIZJK-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.6595
PSA	70.23
MR	50.5862
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.72491
PM7_Total_Energy_ev	-1991.98171
PM7_Electronic_Energy_ev	-9563.86446
PM7_Dipole_Debye	2.36032
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	-1.463
PM7_COSMO_Area_square_ang	221.95
PM7_COSMO_Volue_cubic_ang	222.93
PM7_Electron_Affinity_ev	1.463
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-5.552
PM7_Electronigativity_ev	5.552
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	3.7692227928588897
OPENEYE_Name	2-bromo-~{N}-prop-2-ynyl-thiazole-4-carboxamide
SMILES	C#CCNC(=O)c1csc(n1)Br
Canonical_SMILES	Brc1nc(cs1)C(=O)NCC#C
InChI	1/C7H5BrN2OS/c1-2-3-9-6(11)5-4-12-7(8)10-5/h1,4H,3H2,(H,9,11)/f/h9H
InChI_3D	1S/C7H5BrN2OS/c1-2-3-9-6(11)5-4-12-7(8)10-5/h1,4H,3H2,(H,9,11)
AuxInfo	1/1/N:1,2,7,3,4,6,5,12,9,8,10,11/F:m/rA:17nCCCCCCCNNOSBrHHHHH/rB:t1;;d3;;s4;s2;s4d5;s6s7;d6;s3s5;s5;s1;s3;s7;s7;s9;/rC:-1.9499,-4.147,0;-1.3611,-3.3388,0;-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;-.7722,-2.5306,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5007,1.5426,0;2.2646,1.2597,0;-2.2443,-4.5511,0;-.7821,1.1062,0;-1.1763,-2.2361,0;-.3681,-2.825,0;.3139,-1.7752,0;
Duplicates	CHEMBL5188043
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188043.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188043.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188043.sdf