CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198025_t1 (2540931)

Formula C₁₅H₁₁Br₂N₃O₂S

MW 457.14

InChIKey IRTCRNBATIDUEN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 6.1148

PSA 83.03

MR 96.1357

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.47896

PM7_Total_Energy_ev -3759.14761

PM7_Electronic_Energy_ev -26375.94607

PM7_Dipole_Debye 7.2615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.05

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 350.69

PM7_COSMO_Volue_cubic_ang 399.33

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.05

PM7_Energy_Gap_ev 7.827

PM7_Global_Hardness_ev 3.9135

PM7_Global_Softness_ev 0.25552574421873003

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -0.978375

PM7_Electrophilicity_ev 3.3708486329372684

OPENEYE_Name (~{N}~{E})-4-bromo-~{N}-[(6-bromo-1~{H}-indol-3-yl)methylimino]benzenesulfonamide

SMILES c1cc(cc2c1c(c[nH]2)CN=NS(=O)(=O)c3ccc(cc3)Br)Br

Canonical_SMILES Brc1ccc(cc1)S(=O)(=O)/N=N/Cc1c[nH]c2c1ccc(c2)Br

InChI 1/C15H11Br2N3O2S/c16-11-1-4-13(5-2-11)23(21,22)20-19-9-10-8-18-15-7-12(17)3-6-14(10)15/h1-8,18H,9H2

InChI_3D 1S/C15H11Br2N3O2S/c16-11-1-4-13(5-2-11)23(21,22)20-19-9-10-8-18-15-7-12(17)3-6-14(10)15/h1-8,18H,9H2/b20-19+

AuxInfo 1/0/N:5,6,4,2,3,1,7,8,15,10,13,14,12,9,11,22,23,17,16,18,19,20,21/E:(1,2)(4,5)(21,22)/CRV:23.6/rA:34nCCCCCCCCCCCCCCCNNNOOSBrBrHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;d8s9;s7d9;s2d3;s5d6;s4d7;s10;s15;s8s11;w16;;;s12s18d19d20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/rC:.868,-.4978,0;5.8866,-4.5299,0;4.2365,-5.0659,0;;6.1972,-5.4859,0;4.5471,-6.022,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.9078,-4.3247,0;5.529,-6.2368,0;0,1.0058,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2899,-2.4226,0;3.6478,-3.6826,0;5.5499,-3.0647,0;4.5988,-3.3737,0;5.8379,-7.1879,0;-.8675,1.5032,0;.8677,-.9978,0;6.2206,-4.1578,0;3.7476,-4.9612,0;-.4327,-.2506,0;6.6865,-5.5884,0;4.2114,-6.3925,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;

Duplicates CHEMBL5198025_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t1.sdf

Formula	C₁₅H₁₁Br₂N₃O₂S
MW	457.14
InChIKey	IRTCRNBATIDUEN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	6.1148
PSA	83.03
MR	96.1357
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.47896
PM7_Total_Energy_ev	-3759.14761
PM7_Electronic_Energy_ev	-26375.94607
PM7_Dipole_Debye	7.2615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.05
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	350.69
PM7_COSMO_Volue_cubic_ang	399.33
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.05
PM7_Energy_Gap_ev	7.827
PM7_Global_Hardness_ev	3.9135
PM7_Global_Softness_ev	0.25552574421873003
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-0.978375
PM7_Electrophilicity_ev	3.3708486329372684
OPENEYE_Name	(~{N}~{E})-4-bromo-~{N}-[(6-bromo-1~{H}-indol-3-yl)methylimino]benzenesulfonamide
SMILES	c1cc(cc2c1c(c[nH]2)CN=NS(=O)(=O)c3ccc(cc3)Br)Br
Canonical_SMILES	Brc1ccc(cc1)S(=O)(=O)/N=N/Cc1c[nH]c2c1ccc(c2)Br
InChI	1/C15H11Br2N3O2S/c16-11-1-4-13(5-2-11)23(21,22)20-19-9-10-8-18-15-7-12(17)3-6-14(10)15/h1-8,18H,9H2
InChI_3D	1S/C15H11Br2N3O2S/c16-11-1-4-13(5-2-11)23(21,22)20-19-9-10-8-18-15-7-12(17)3-6-14(10)15/h1-8,18H,9H2/b20-19+
AuxInfo	1/0/N:5,6,4,2,3,1,7,8,15,10,13,14,12,9,11,22,23,17,16,18,19,20,21/E:(1,2)(4,5)(21,22)/CRV:23.6/rA:34nCCCCCCCCCCCCCCCNNNOOSBrBrHHHHHHHHHHH/rB:;;d1;d2;s3;;;s1;d8s9;s7d9;s2d3;s5d6;s4d7;s10;s15;s8s11;w16;;;s12s18d19d20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/rC:.868,-.4978,0;5.8866,-4.5299,0;4.2365,-5.0659,0;;6.1972,-5.4859,0;4.5471,-6.022,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.9078,-4.3247,0;5.529,-6.2368,0;0,1.0058,0;3.0028,-1.2636,0;3.3117,-2.2146,0;2.6938,1.3169,0;4.2899,-2.4226,0;3.6478,-3.6826,0;5.5499,-3.0647,0;4.5988,-3.3737,0;5.8379,-7.1879,0;-.8675,1.5032,0;.8677,-.9978,0;6.2206,-4.1578,0;3.7476,-4.9612,0;-.4327,-.2506,0;6.6865,-5.5884,0;4.2114,-6.3925,0;.868,2.0138,0;3.7858,.5023,0;3.4783,-1.1091,0;2.5272,-1.4181,0;2.8483,1.7924,0;
Duplicates	CHEMBL5198025_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t1.sdf