CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187000 (2528882)

Formula C₁₅H₁₃Br₃N₂O₂

MW 492.99

InChIKey WPWOBIKEWLIEDB-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 5.5936

PSA 50.36

MR 97.8569

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.00427

PM7_Total_Energy_ev -3646.65404

PM7_Electronic_Energy_ev -24783.89136

PM7_Dipole_Debye 4.13258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 361.15

PM7_COSMO_Volue_cubic_ang 401.92

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.726

PM7_Global_Hardness_ev 3.863

PM7_Global_Softness_ev 0.2588661661920787

PM7_Chemical_Potential_ev -4.861

PM7_Electronigativity_ev 4.861

PM7_Back_Donation_Energy_ev -0.96575

PM7_Electrophilicity_ev 3.0584158684959877

OPENEYE_Name 4-ethoxy-~{N}'-(2,4,6-tribromophenyl)benzohydrazide

SMILES c1cc(ccc1C(=O)NNc2c(cc(cc2Br)Br)Br)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)NNc1c(Br)cc(cc1Br)Br

InChI 1/C15H13Br3N2O2/c1-2-22-11-5-3-9(4-6-11)15(21)20-19-14-12(17)7-10(16)8-13(14)18/h3-8,19H,2H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H13Br3N2O2/c1-2-22-11-5-3-9(4-6-11)15(21)20-19-14-12(17)7-10(16)8-13(14)18/h3-8,19H,2H2,1H3,(H,20,21)

AuxInfo 1/1/N:14,15,1,2,3,4,5,6,7,10,9,11,12,8,13,20,21,22,16,17,18,19/E:(3,4)(5,6)(7,8)(12,13)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNOOBrBrBrHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;;s14;s8;s13s16;d13;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-2.9948,0;2.604,-4.5,0;;1.7321,-3,0;0,2.0104,0;3.473,-3.9948,0;2.6011,-2.4948,0;1.7291,-4.0051,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;4.3412,-4.491,0;2.5996,-1.4948,0;.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8994,-2.7435,0;2.6069,-5,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-2.75,0;1.299,-1.25,0;

Duplicates CHEMBL5187000

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187000.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187000.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187000.sdf

Formula	C₁₅H₁₃Br₃N₂O₂
MW	492.99
InChIKey	WPWOBIKEWLIEDB-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	5.5936
PSA	50.36
MR	97.8569
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.00427
PM7_Total_Energy_ev	-3646.65404
PM7_Electronic_Energy_ev	-24783.89136
PM7_Dipole_Debye	4.13258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	361.15
PM7_COSMO_Volue_cubic_ang	401.92
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.726
PM7_Global_Hardness_ev	3.863
PM7_Global_Softness_ev	0.2588661661920787
PM7_Chemical_Potential_ev	-4.861
PM7_Electronigativity_ev	4.861
PM7_Back_Donation_Energy_ev	-0.96575
PM7_Electrophilicity_ev	3.0584158684959877
OPENEYE_Name	4-ethoxy-~{N}'-(2,4,6-tribromophenyl)benzohydrazide
SMILES	c1cc(ccc1C(=O)NNc2c(cc(cc2Br)Br)Br)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)NNc1c(Br)cc(cc1Br)Br
InChI	1/C15H13Br3N2O2/c1-2-22-11-5-3-9(4-6-11)15(21)20-19-14-12(17)7-10(16)8-13(14)18/h3-8,19H,2H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H13Br3N2O2/c1-2-22-11-5-3-9(4-6-11)15(21)20-19-14-12(17)7-10(16)8-13(14)18/h3-8,19H,2H2,1H3,(H,20,21)
AuxInfo	1/1/N:14,15,1,2,3,4,5,6,7,10,9,11,12,8,13,20,21,22,16,17,18,19/E:(3,4)(5,6)(7,8)(12,13)(17,18)/F:m/E:m/rA:35nCCCCCCCCCCCCCCCNNOOBrBrBrHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d5s6;s5d8;d6s8;s7;;s14;s8;s13s16;d13;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s17;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4672,-2.9948,0;2.604,-4.5,0;;1.7321,-3,0;0,2.0104,0;3.473,-3.9948,0;2.6011,-2.4948,0;1.7291,-4.0051,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,-2.5,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;4.3412,-4.491,0;2.5996,-1.4948,0;.8645,-4.5077,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8994,-2.7435,0;2.6069,-5,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;.433,-2.75,0;1.299,-1.25,0;
Duplicates	CHEMBL5187000
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187000.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187000.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187000.sdf