CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111942_t1 (13052)

Formula C₈H₈BrN₃O₂S

MW 290.13

InChIKey GIPZVQADKAGZKC-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 0.86

logP 2.6863

PSA 78.94

MR 67.7644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.64297

PM7_Total_Energy_ev -2638.25427

PM7_Electronic_Energy_ev -15244.78307

PM7_Dipole_Debye 3.74113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 238.08

PM7_COSMO_Volue_cubic_ang 251.07

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 3.2897858411959318

OPENEYE_Name (~{Z})-7-bromo-~{N}-methyl-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine

SMILES c1cc(cc2c1NC(=NC)NS2(=O)=O)Br

Canonical_SMILES C/N=C1/Nc2ccc(cc2S(=O)(=O)N1)Br

InChI 1/C8H8BrN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12)/f/h11-12H

InChI_3D 1S/C8H8BrN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12)

AuxInfo 1/1/N:8,2,1,3,6,4,5,7,15,11,10,9,12,13,14/E:(13,14)/F:m/E:m/CRV:15.6/rA:23nCCCCCCCCNNNOOSBrHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s4s7;w7s8;;;s5s9d12d13;s6;s1;s2;s3;s8;s8;s8;s9;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.9593,.4254,0;5.457,-.4419,0;5.6418,.2406,0;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL111942_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111942_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111942_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111942_t1.sdf

Formula	C₈H₈BrN₃O₂S
MW	290.13
InChIKey	GIPZVQADKAGZKC-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	0.86
logP	2.6863
PSA	78.94
MR	67.7644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.64297
PM7_Total_Energy_ev	-2638.25427
PM7_Electronic_Energy_ev	-15244.78307
PM7_Dipole_Debye	3.74113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	238.08
PM7_COSMO_Volue_cubic_ang	251.07
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	3.2897858411959318
OPENEYE_Name	(~{Z})-7-bromo-~{N}-methyl-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1cc(cc2c1NC(=NC)NS2(=O)=O)Br
Canonical_SMILES	C/N=C1/Nc2ccc(cc2S(=O)(=O)N1)Br
InChI	1/C8H8BrN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12)/f/h11-12H
InChI_3D	1S/C8H8BrN3O2S/c1-10-8-11-6-3-2-5(9)4-7(6)15(13,14)12-8/h2-4H,1H3,(H2,10,11,12)
AuxInfo	1/1/N:8,2,1,3,6,4,5,7,15,11,10,9,12,13,14/E:(13,14)/F:m/E:m/CRV:15.6/rA:23nCCCCCCCCNNNOOSBrHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s4s7;w7s8;;;s5s9d12d13;s6;s1;s2;s3;s8;s8;s8;s9;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.9593,.4254,0;5.457,-.4419,0;5.6418,.2406,0;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL111942_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111942_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111942_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111942_t1.sdf