CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198025_t0 (2540930)

Formula C₁₅H₁₁Br₂N₃O₂S

MW 457.14

InChIKey QUSNGKBZOHYRBU-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.82

logP 5.477

PSA 82.7

MR 97.7664

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.47788

PM7_Total_Energy_ev -3759.55993

PM7_Electronic_Energy_ev -26848.39005

PM7_Dipole_Debye 4.42019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 340.69

PM7_COSMO_Volue_cubic_ang 402.18

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.01

PM7_Global_Hardness_ev 4.005

PM7_Global_Softness_ev 0.24968789013732834

PM7_Chemical_Potential_ev -4.984

PM7_Electronigativity_ev 4.984

PM7_Back_Donation_Energy_ev -1.00125

PM7_Electrophilicity_ev 3.1011555555555557

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

SMILES c1cc(cc2c1c(c[nH]2)C=NNS(=O)(=O)c3ccc(cc3)Br)Br

Canonical_SMILES Brc1ccc(cc1)S(=O)(=O)N/N=C/c1c[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/h1-9,18,20H

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/h1-9,18,20H/b19-9+

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;w15;s8s11;s16;;;s12s18d19d20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s18;/rC:.868,-.4978,0;6.9132,-2.0934,0;6.5524,-3.7905,0;;7.8964,-2.3025,0;7.5356,-3.9996,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.2462,-2.8385,0;8.2126,-3.2566,0;0,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.0601,-3.6087,0;5.476,-1.6524,0;5.268,-2.6306,0;9.1907,-3.4646,0;-.8675,1.5032,0;.8677,-.9978,0;6.758,-1.6181,0;6.2173,-4.1616,0;-.4327,-.2506,0;8.2299,-1.9299,0;7.6887,-4.4755,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;3.9553,-2.7942,0;

Duplicates CHEMBL5198025_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t0.sdf

Formula	C₁₅H₁₁Br₂N₃O₂S
MW	457.14
InChIKey	QUSNGKBZOHYRBU-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.82
logP	5.477
PSA	82.7
MR	97.7664
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.47788
PM7_Total_Energy_ev	-3759.55993
PM7_Electronic_Energy_ev	-26848.39005
PM7_Dipole_Debye	4.42019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	340.69
PM7_COSMO_Volue_cubic_ang	402.18
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.01
PM7_Global_Hardness_ev	4.005
PM7_Global_Softness_ev	0.24968789013732834
PM7_Chemical_Potential_ev	-4.984
PM7_Electronigativity_ev	4.984
PM7_Back_Donation_Energy_ev	-1.00125
PM7_Electrophilicity_ev	3.1011555555555557
OPENEYE_Name	4-bromo-~{N}-[(~{E})-(6-bromo-1~{H}-indol-3-yl)methyleneamino]benzenesulfonamide
SMILES	c1cc(cc2c1c(c[nH]2)C=NNS(=O)(=O)c3ccc(cc3)Br)Br
Canonical_SMILES	Brc1ccc(cc1)S(=O)(=O)N/N=C/c1c[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/h1-9,18,20H
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/h1-9,18,20H/b19-9+
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;w15;s8s11;s16;;;s12s18d19d20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s17;s18;/rC:.868,-.4978,0;6.9132,-2.0934,0;6.5524,-3.7905,0;;7.8964,-2.3025,0;7.5356,-3.9996,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;6.2462,-2.8385,0;8.2126,-3.2566,0;0,1.0058,0;3.0028,-1.2636,0;3.9809,-1.4715,0;2.6938,1.3169,0;4.2899,-2.4226,0;5.0601,-3.6087,0;5.476,-1.6524,0;5.268,-2.6306,0;9.1907,-3.4646,0;-.8675,1.5032,0;.8677,-.9978,0;6.758,-1.6181,0;6.2173,-4.1616,0;-.4327,-.2506,0;8.2299,-1.9299,0;7.6887,-4.4755,0;.868,2.0138,0;3.7858,.5023,0;2.6682,-1.6351,0;2.8483,1.7924,0;3.9553,-2.7942,0;
Duplicates	CHEMBL5198025_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198025_t0.sdf