CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190329 (2532534)

Formula C₁₄H₁₂BrN₃O

MW 318.17

InChIKey HMTPBCQMRCPHGM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 2.6997

PSA 39.41

MR 77.836

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.8534

PM7_Total_Energy_ev -2953.39936

PM7_Electronic_Energy_ev -19305.3204

PM7_Dipole_Debye 4.54947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 305.37

PM7_COSMO_Volue_cubic_ang 328.79

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.487

PM7_Global_Hardness_ev 4.2435

PM7_Global_Softness_ev 0.23565453045834805

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.060875

PM7_Electrophilicity_ev 3.304149905738188

OPENEYE_Name (~{Z})-1-(4-bromophenyl)-2-imidazol-1-yl-~{N}-prop-2-ynoxy-ethanimine

SMILES C#CCON=C(c1ccc(cc1)Br)Cn2ccnc2

Canonical_SMILES C#CCO/N=C(/c1ccc(cc1)Br)Cn1cncc1

InChI 1/C14H12BrN3O/c1-2-9-19-17-14(10-18-8-7-16-11-18)12-3-5-13(15)6-4-12/h1,3-8,11H,9-10H2

InChI_3D 1S/C14H12BrN3O/c1-2-9-19-17-14(10-18-8-7-16-11-18)12-3-5-13(15)6-4-12/h1,3-8,11H,9-10H2/b17-14+

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,19,15,16,17,18/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s10;s2;s12;s7d9;w12;s8s9s14;s13s16;s11;s1;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;/rC:-3.8348,5.036,0;-2.968,4.5373,0;1.3585,5.0439,0;2.2283,3.5427,0;2.2282,5.5479,0;3.098,4.0466,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;3.1024,5.0518,0;.4976,3.5426,0;-2.1012,4.0386,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-1.2344,3.5399,0;3.9677,5.5531,0;-4.2682,5.2853,0;.9247,5.2927,0;2.2283,3.0427,0;2.226,6.0479,0;3.5307,3.796,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.8519,4.472,0;-2.3505,3.6052,0;.9992,2.5434,0;-.0008,2.5418,0;

Duplicates CHEMBL5190329

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190329.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190329.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190329.sdf

Formula	C₁₄H₁₂BrN₃O
MW	318.17
InChIKey	HMTPBCQMRCPHGM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	2.6997
PSA	39.41
MR	77.836
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.8534
PM7_Total_Energy_ev	-2953.39936
PM7_Electronic_Energy_ev	-19305.3204
PM7_Dipole_Debye	4.54947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	305.37
PM7_COSMO_Volue_cubic_ang	328.79
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.487
PM7_Global_Hardness_ev	4.2435
PM7_Global_Softness_ev	0.23565453045834805
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.060875
PM7_Electrophilicity_ev	3.304149905738188
OPENEYE_Name	(~{Z})-1-(4-bromophenyl)-2-imidazol-1-yl-~{N}-prop-2-ynoxy-ethanimine
SMILES	C#CCON=C(c1ccc(cc1)Br)Cn2ccnc2
Canonical_SMILES	C#CCO/N=C(/c1ccc(cc1)Br)Cn1cncc1
InChI	1/C14H12BrN3O/c1-2-9-19-17-14(10-18-8-7-16-11-18)12-3-5-13(15)6-4-12/h1,3-8,11H,9-10H2
InChI_3D	1S/C14H12BrN3O/c1-2-9-19-17-14(10-18-8-7-16-11-18)12-3-5-13(15)6-4-12/h1,3-8,11H,9-10H2/b17-14+
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,13,14,9,10,11,12,19,15,16,17,18/E:(3,4)(5,6)/rA:31nCCCCCCCCCCCCCCNNNOBrHHHHHHHHHHHH/rB:t1;;;d3;s4;;d7;;s3d4;s5d6;s10;s2;s12;s7d9;w12;s8s9s14;s13s16;s11;s1;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;/rC:-3.8348,5.036,0;-2.968,4.5373,0;1.3585,5.0439,0;2.2283,3.5427,0;2.2282,5.5479,0;3.098,4.0466,0;;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;3.1024,5.0518,0;.4976,3.5426,0;-2.1012,4.0386,0;.4992,2.5426,0;1.0014,0,0;-.3691,4.0413,0;.5007,1.5426,0;-1.2344,3.5399,0;3.9677,5.5531,0;-4.2682,5.2853,0;.9247,5.2927,0;2.2283,3.0427,0;2.226,6.0479,0;3.5307,3.796,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;-1.8519,4.472,0;-2.3505,3.6052,0;.9992,2.5434,0;-.0008,2.5418,0;
Duplicates	CHEMBL5190329
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190329.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190329.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190329.sdf