CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186025_t0 (2527842)

Formula C₁₇H₉Br₂N₃O₃

MW 463.08

InChIKey RHVNQWVMAKTTAG-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.33

logP 4.5729

PSA 83.7

MR 103.109

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.59601

PM7_Total_Energy_ev -4096.52216

PM7_Electronic_Energy_ev -28139.72801

PM7_Dipole_Debye 4.95774

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.265

PM7_LUMO_Energy_ev -1.651

PM7_COSMO_Area_square_ang 363.33

PM7_COSMO_Volue_cubic_ang 396.93

PM7_Electron_Affinity_ev 1.651

PM7_Ionization_Energy_ev 9.265

PM7_Energy_Gap_ev 7.614

PM7_Global_Hardness_ev 3.807

PM7_Global_Softness_ev 0.2626740215392698

PM7_Chemical_Potential_ev -5.458

PM7_Electronigativity_ev 5.458

PM7_Back_Donation_Energy_ev -0.95175

PM7_Electrophilicity_ev 3.9124985552928817

OPENEYE_Name 5-bromo-~{N}-[(~{Z})-(5-bromo-2-oxo-indolin-3-ylidene)amino]benzofuran-2-carboxamide

SMILES c1cc(cc2c1NC(=O)C2=NNC(=O)c3cc4cc(ccc4o3)Br)Br

Canonical_SMILES Brc1ccc2c(c1)/C(=N/NC(=O)c1oc3c(c1)cc(cc3)Br)/C(=O)N2

InChI 1/C17H9Br2N3O3/c18-9-2-4-13-8(5-9)6-14(25-13)16(23)22-21-15-11-7-10(19)1-3-12(11)20-17(15)24/h1-7H,(H,22,23)(H,20,21,24)/f/h20,22H

InChI_3D 1S/C17H9Br2N3O3/c18-9-2-4-13-8(5-9)6-14(25-13)16(23)22-21-15-11-7-10(19)1-3-12(11)20-17(15)24/h1-7H,(H,22,23)(H,20,21,24)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,12,13,9,10,11,14,15,17,16,24,25,19,18,20,22,21,23/F:m/rA:34nCCCCCCCCCCCCCCCCCNNNOOOBrBrHHHHHHHHH/rB:;d1;d2;;;;s5s6;s7;s1d9;s2d8;s4d5;s3d7;d6;s9;s15;s14;w15;s10s16;s17s18;d16;d17;s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;/rC:.868,1.5138,0;-.3962,-4.8206,0;0,1.0058,0;-.5996,-5.8055,0;1.0985,-6.1667,0;2.1827,-4.686,0;.868,-.4978,0;1.3104,-5.1894,0;1.736,-.0012,0;1.736,1.0058,0;.5621,-4.5155,0;.1478,-6.4786,0;;1.9734,-3.7009,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;.9719,-3.5956,0;-.0588,-7.457,0;-.8653,-.5013,0;.868,2.0138,0;-.7678,-4.486,0;-.4337,1.2545,0;-1.0747,-5.9614,0;1.4699,-6.5015,0;2.6394,-4.8895,0;.8677,-.9978,0;2.8483,1.7924,0;1.8445,-1.9027,0;

Duplicates CHEMBL5186025_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186025_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186025_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186025_t0.sdf

Formula	C₁₇H₉Br₂N₃O₃
MW	463.08
InChIKey	RHVNQWVMAKTTAG-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.33
logP	4.5729
PSA	83.7
MR	103.109
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.59601
PM7_Total_Energy_ev	-4096.52216
PM7_Electronic_Energy_ev	-28139.72801
PM7_Dipole_Debye	4.95774
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.265
PM7_LUMO_Energy_ev	-1.651
PM7_COSMO_Area_square_ang	363.33
PM7_COSMO_Volue_cubic_ang	396.93
PM7_Electron_Affinity_ev	1.651
PM7_Ionization_Energy_ev	9.265
PM7_Energy_Gap_ev	7.614
PM7_Global_Hardness_ev	3.807
PM7_Global_Softness_ev	0.2626740215392698
PM7_Chemical_Potential_ev	-5.458
PM7_Electronigativity_ev	5.458
PM7_Back_Donation_Energy_ev	-0.95175
PM7_Electrophilicity_ev	3.9124985552928817
OPENEYE_Name	5-bromo-~{N}-[(~{Z})-(5-bromo-2-oxo-indolin-3-ylidene)amino]benzofuran-2-carboxamide
SMILES	c1cc(cc2c1NC(=O)C2=NNC(=O)c3cc4cc(ccc4o3)Br)Br
Canonical_SMILES	Brc1ccc2c(c1)/C(=N/NC(=O)c1oc3c(c1)cc(cc3)Br)/C(=O)N2
InChI	1/C17H9Br2N3O3/c18-9-2-4-13-8(5-9)6-14(25-13)16(23)22-21-15-11-7-10(19)1-3-12(11)20-17(15)24/h1-7H,(H,22,23)(H,20,21,24)/f/h20,22H
InChI_3D	1S/C17H9Br2N3O3/c18-9-2-4-13-8(5-9)6-14(25-13)16(23)22-21-15-11-7-10(19)1-3-12(11)20-17(15)24/h1-7H,(H,22,23)(H,20,21,24)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,12,13,9,10,11,14,15,17,16,24,25,19,18,20,22,21,23/F:m/rA:34nCCCCCCCCCCCCCCCCCNNNOOOBrBrHHHHHHHHH/rB:;d1;d2;;;;s5s6;s7;s1d9;s2d8;s4d5;s3d7;d6;s9;s15;s14;w15;s10s16;s17s18;d16;d17;s11s14;s12;s13;s1;s2;s3;s4;s5;s6;s7;s19;s20;/rC:.868,1.5138,0;-.3962,-4.8206,0;0,1.0058,0;-.5996,-5.8055,0;1.0985,-6.1667,0;2.1827,-4.686,0;.868,-.4978,0;1.3104,-5.1894,0;1.736,-.0012,0;1.736,1.0058,0;.5621,-4.5155,0;.1478,-6.4786,0;;1.9734,-3.7009,0;2.6938,-.3125,0;3.2858,.5023,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;2.3336,-2.0067,0;4.2858,.5024,0;3.6207,-3.1657,0;.9719,-3.5956,0;-.0588,-7.457,0;-.8653,-.5013,0;.868,2.0138,0;-.7678,-4.486,0;-.4337,1.2545,0;-1.0747,-5.9614,0;1.4699,-6.5015,0;2.6394,-4.8895,0;.8677,-.9978,0;2.8483,1.7924,0;1.8445,-1.9027,0;
Duplicates	CHEMBL5186025_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186025_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186025_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186025_t0.sdf