CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189802_t1 (2531927)

Formula C₁₆H₈Br₄N₂O₃

MW 595.87

InChIKey BVIWMFCWCVMJJE-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 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 6.52

logP 6.8288

PSA 74.82

MR 112.95

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.27337

PM7_Total_Energy_ev -4215.96097

PM7_Electronic_Energy_ev -29922.90896

PM7_Dipole_Debye 8.76224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.063

PM7_LUMO_Energy_ev -1.736

PM7_COSMO_Area_square_ang 373.02

PM7_COSMO_Volue_cubic_ang 431.06

PM7_Electron_Affinity_ev 1.736

PM7_Ionization_Energy_ev 8.063

PM7_Energy_Gap_ev 6.327

PM7_Global_Hardness_ev 3.1635

PM7_Global_Softness_ev 0.316105579263474

PM7_Chemical_Potential_ev -4.8995

PM7_Electronigativity_ev 4.8995

PM7_Back_Donation_Energy_ev -0.790875

PM7_Electrophilicity_ev 3.7940730599020074

OPENEYE_Name 4,5,6,7-tetrabromo-2-[4-(1-nitrosovinyl)phenyl]isoindole-1,3-diol

SMILES c1cc(ccc1C(=C)N=O)n2c(c3c(c2O)c(c(c(c3Br)Br)Br)Br)O

Canonical_SMILES O=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)c(Br)c(c(c2Br)Br)Br

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/h2-5,23-24H,1H2

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/h2-5,23-24H,1H2

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;;s5;s1d2;s3d4;s5;s6;d9;d10s11;d5;d6;s7;d15;s15;s8s13s14;s13;s14;d17;s9;s10;s11;s12;s1;s2;s3;s4;s16;s16;s19;s20;/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;8.2961,.3627,0;7.5461,.7957,0;2.6683,1.6336,0;3.4918,-2.3735,0;

Duplicates CHEMBL5189802_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t1.sdf

Formula	C₁₆H₈Br₄N₂O₃
MW	595.87
InChIKey	BVIWMFCWCVMJJE-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	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	6.52
logP	6.8288
PSA	74.82
MR	112.95
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.27337
PM7_Total_Energy_ev	-4215.96097
PM7_Electronic_Energy_ev	-29922.90896
PM7_Dipole_Debye	8.76224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.063
PM7_LUMO_Energy_ev	-1.736
PM7_COSMO_Area_square_ang	373.02
PM7_COSMO_Volue_cubic_ang	431.06
PM7_Electron_Affinity_ev	1.736
PM7_Ionization_Energy_ev	8.063
PM7_Energy_Gap_ev	6.327
PM7_Global_Hardness_ev	3.1635
PM7_Global_Softness_ev	0.316105579263474
PM7_Chemical_Potential_ev	-4.8995
PM7_Electronigativity_ev	4.8995
PM7_Back_Donation_Energy_ev	-0.790875
PM7_Electrophilicity_ev	3.7940730599020074
OPENEYE_Name	4,5,6,7-tetrabromo-2-[4-(1-nitrosovinyl)phenyl]isoindole-1,3-diol
SMILES	c1cc(ccc1C(=C)N=O)n2c(c3c(c2O)c(c(c(c3Br)Br)Br)Br)O
Canonical_SMILES	O=NC(=C)c1ccc(cc1)n1c(O)c2c(c1O)c(Br)c(c(c2Br)Br)Br
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/h2-5,23-24H,1H2
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/h2-5,23-24H,1H2
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;;s5;s1d2;s3d4;s5;s6;d9;d10s11;d5;d6;s7;d15;s15;s8s13s14;s13;s14;d17;s9;s10;s11;s12;s1;s2;s3;s4;s16;s16;s19;s20;/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;8.2961,.3627,0;7.5461,.7957,0;2.6683,1.6336,0;3.4918,-2.3735,0;
Duplicates	CHEMBL5189802_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189802_t1.sdf