CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189802_t0 (2531926)

Formula C₁₆H₈Br₄N₂O₃

MW 595.87

InChIKey OCMLGWGNCCRASA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.5

logP 5.8004

PSA 69.97

MR 111.946

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.07642

PM7_Total_Energy_ev -4218.64425

PM7_Electronic_Energy_ev -29581.57075

PM7_Dipole_Debye 1.18947

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -2.293

PM7_COSMO_Area_square_ang 372.64

PM7_COSMO_Volue_cubic_ang 425.46

PM7_Electron_Affinity_ev 2.293

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 7.071

PM7_Global_Hardness_ev 3.5355

PM7_Global_Softness_ev 0.282845424975251

PM7_Chemical_Potential_ev -5.8285

PM7_Electronigativity_ev 5.8285

PM7_Back_Donation_Energy_ev -0.883875

PM7_Electrophilicity_ev 4.804329267430349

OPENEYE_Name 4,5,6,7-tetrabromo-2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]isoindoline-1,3-dione

SMILES c1cc(ccc1C(=NO)C)N2C(=O)c3c(c(c(c(c3Br)Br)Br)Br)C2=O

Canonical_SMILES O/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)c(Br)c(c(c2Br)Br)Br)C

InChI 1/C16H8Br4N2O3/c1-6(21-25)7-2-4-8(5-3-7)22-15(23)9-10(16(22)24)12(18)14(20)13(19)11(9)17/h2-5,25H,1H3

InChI_3D 1S/C16H8Br4N2O3/c1-6(21-25)7-2-4-8(5-3-7)22-15(23)9-10(16(22)24)12(18)14(20)13(19)11(9)17/h2-5,25H,1H3/b21-6+

AuxInfo 1/0/N:16,1,2,3,4,15,7,8,5,6,9,10,11,12,13,14,22,23,24,25,17,18,19,20,21/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/rA:33nCCCCCCCCCCCCCCCCNNOOOBrBrBrBrHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;d9;d10s11;s5;s6;s7;s15;w15;s8s13s14;d13;d14;s17;s9;s10;s11;s12;s1;s2;s3;s4;s16;s16;s16;s21;/rC:5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.7961,.3627,0;7.7963,-1.3694,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7963,-1.3693,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;9.0463,-1.8023,0;

Duplicates CHEMBL5189802_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t0.sdf

Formula	C₁₆H₈Br₄N₂O₃
MW	595.87
InChIKey	OCMLGWGNCCRASA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.5
logP	5.8004
PSA	69.97
MR	111.946
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.07642
PM7_Total_Energy_ev	-4218.64425
PM7_Electronic_Energy_ev	-29581.57075
PM7_Dipole_Debye	1.18947
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-2.293
PM7_COSMO_Area_square_ang	372.64
PM7_COSMO_Volue_cubic_ang	425.46
PM7_Electron_Affinity_ev	2.293
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	7.071
PM7_Global_Hardness_ev	3.5355
PM7_Global_Softness_ev	0.282845424975251
PM7_Chemical_Potential_ev	-5.8285
PM7_Electronigativity_ev	5.8285
PM7_Back_Donation_Energy_ev	-0.883875
PM7_Electrophilicity_ev	4.804329267430349
OPENEYE_Name	4,5,6,7-tetrabromo-2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]isoindoline-1,3-dione
SMILES	c1cc(ccc1C(=NO)C)N2C(=O)c3c(c(c(c(c3Br)Br)Br)Br)C2=O
Canonical_SMILES	O/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)c(Br)c(c(c2Br)Br)Br)C
InChI	1/C16H8Br4N2O3/c1-6(21-25)7-2-4-8(5-3-7)22-15(23)9-10(16(22)24)12(18)14(20)13(19)11(9)17/h2-5,25H,1H3
InChI_3D	1S/C16H8Br4N2O3/c1-6(21-25)7-2-4-8(5-3-7)22-15(23)9-10(16(22)24)12(18)14(20)13(19)11(9)17/h2-5,25H,1H3/b21-6+
AuxInfo	1/0/N:16,1,2,3,4,15,7,8,5,6,9,10,11,12,13,14,22,23,24,25,17,18,19,20,21/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/rA:33nCCCCCCCCCCCCCCCCNNOOOBrBrBrBrHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;d9;d10s11;s5;s6;s7;s15;w15;s8s13s14;d13;d14;s17;s9;s10;s11;s12;s1;s2;s3;s4;s16;s16;s16;s21;/rC:5.7988,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.7961,.3627,0;7.7963,-1.3694,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7963,-1.3693,0;.868,1.5079,0;.8674,-2.5037,0;-.8675,.4975,0;-.8653,-1.507,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;9.0463,-1.8023,0;
Duplicates	CHEMBL5189802_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t0.sdf