CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191682 (2534014)

Formula C₁₃H₁₁Br₄N₇O₂

MW 616.89

InChIKey VQSJAPRQBZTRFP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 3.6019

PSA 110.75

MR 107.071

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.09329

PM7_Total_Energy_ev -4523.87727

PM7_Electronic_Energy_ev -35977.00393

PM7_Dipole_Debye 3.53351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.704

PM7_COSMO_Area_square_ang 365.41

PM7_COSMO_Volue_cubic_ang 464.93

PM7_Electron_Affinity_ev 1.704

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.415

PM7_Global_Hardness_ev 3.7075

PM7_Global_Softness_ev 0.26972353337828725

PM7_Chemical_Potential_ev -5.4115

PM7_Electronigativity_ev 5.4115

PM7_Back_Donation_Energy_ev -0.926875

PM7_Electrophilicity_ev 3.9493367835468645

OPENEYE_Name 3-[4-[2-(4,5,6,7-tetrabromobenzotriazol-2-yl)ethyl]triazol-1-yl]propanehydroxamic acid

SMILES c1c(nnn1CCC(=O)NO)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br

Canonical_SMILES ONC(=O)CCn1nnc(c1)CCn1nc2c(n1)c(Br)c(c(c2Br)Br)Br

InChI 1/C13H11Br4N7O2/c14-8-9(15)11(17)13-12(10(8)16)19-24(20-13)4-1-6-5-23(22-18-6)3-2-7(25)21-26/h5,26H,1-4H2,(H,21,25)/f/h21H

InChI_3D 1S/C13H11Br4N7O2/c14-8-9(15)11(17)13-12(10(8)16)19-24(20-13)4-1-6-5-23(22-18-6)3-2-7(25)21-26/h5,26H,1-4H2,(H,21,25)

AuxInfo 1/1/N:10,11,13,12,1,8,9,6,7,4,5,2,3,25,26,23,24,16,14,15,20,17,18,19,21,22/E:(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNNNOOBrBrBrBrHHHHHHHHHHH/rB:;s2;s2;s3;d4;d5s6;d1;;s8;s9;s10;s11;d2;d3;s8;d16;s1s13s17;s12s14s15;s9;d9;s20;s4;s5;s6;s7;s1;s10;s10;s11;s11;s12;s12;s13;s13;s20;s22;/rC:6.8746,.3048,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;6.2858,-.5034,0;10.2494,1.7706,0;5.2858,-.5035,0;9.4421,1.1805,0;4.2858,-.5035,0;8.6348,.5904,0;2.6938,.311,0;2.6938,-1.3184,0;6.8756,-1.3128,0;7.8284,-1.0043,0;7.8275,.0003,0;3.2858,-.5036,0;10.142,2.7648,0;11.1641,1.3665,0;10.9493,3.355,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;6.7192,.7801,0;5.2858,-1.0035,0;5.2858,-.0035,0;9.7371,.7769,0;9.147,1.5842,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.9298,.1867,0;8.3397,.994,0;9.6846,2.9669,0;10.8956,3.8521,0;

Duplicates CHEMBL5191682

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191682.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191682.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191682.sdf

Formula	C₁₃H₁₁Br₄N₇O₂
MW	616.89
InChIKey	VQSJAPRQBZTRFP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	3.6019
PSA	110.75
MR	107.071
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.09329
PM7_Total_Energy_ev	-4523.87727
PM7_Electronic_Energy_ev	-35977.00393
PM7_Dipole_Debye	3.53351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.704
PM7_COSMO_Area_square_ang	365.41
PM7_COSMO_Volue_cubic_ang	464.93
PM7_Electron_Affinity_ev	1.704
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.415
PM7_Global_Hardness_ev	3.7075
PM7_Global_Softness_ev	0.26972353337828725
PM7_Chemical_Potential_ev	-5.4115
PM7_Electronigativity_ev	5.4115
PM7_Back_Donation_Energy_ev	-0.926875
PM7_Electrophilicity_ev	3.9493367835468645
OPENEYE_Name	3-[4-[2-(4,5,6,7-tetrabromobenzotriazol-2-yl)ethyl]triazol-1-yl]propanehydroxamic acid
SMILES	c1c(nnn1CCC(=O)NO)CCn2nc3c(n2)c(c(c(c3Br)Br)Br)Br
Canonical_SMILES	ONC(=O)CCn1nnc(c1)CCn1nc2c(n1)c(Br)c(c(c2Br)Br)Br
InChI	1/C13H11Br4N7O2/c14-8-9(15)11(17)13-12(10(8)16)19-24(20-13)4-1-6-5-23(22-18-6)3-2-7(25)21-26/h5,26H,1-4H2,(H,21,25)/f/h21H
InChI_3D	1S/C13H11Br4N7O2/c14-8-9(15)11(17)13-12(10(8)16)19-24(20-13)4-1-6-5-23(22-18-6)3-2-7(25)21-26/h5,26H,1-4H2,(H,21,25)
AuxInfo	1/1/N:10,11,13,12,1,8,9,6,7,4,5,2,3,25,26,23,24,16,14,15,20,17,18,19,21,22/E:(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNNNOOBrBrBrBrHHHHHHHHHHH/rB:;s2;s2;s3;d4;d5s6;d1;;s8;s9;s10;s11;d2;d3;s8;d16;s1s13s17;s12s14s15;s9;d9;s20;s4;s5;s6;s7;s1;s10;s10;s11;s11;s12;s12;s13;s13;s20;s22;/rC:6.8746,.3048,0;1.736,0,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;6.2858,-.5034,0;10.2494,1.7706,0;5.2858,-.5035,0;9.4421,1.1805,0;4.2858,-.5035,0;8.6348,.5904,0;2.6938,.311,0;2.6938,-1.3184,0;6.8756,-1.3128,0;7.8284,-1.0043,0;7.8275,.0003,0;3.2858,-.5036,0;10.142,2.7648,0;11.1641,1.3665,0;10.9493,3.355,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;6.7192,.7801,0;5.2858,-1.0035,0;5.2858,-.0035,0;9.7371,.7769,0;9.147,1.5842,0;4.2858,-1.0035,0;4.2858,-.0035,0;8.9298,.1867,0;8.3397,.994,0;9.6846,2.9669,0;10.8956,3.8521,0;
Duplicates	CHEMBL5191682
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191682.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191682.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191682.sdf