CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112063_t1 (13192)

Formula C₁₀H₁₂BrN₃O₂S

MW 318.19

InChIKey QARSHKHBADCIEA-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 4

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 1.75

logP 3.4665

PSA 78.94

MR 77.3784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.05307

PM7_Total_Energy_ev -2938.13577

PM7_Electronic_Energy_ev -18462.72138

PM7_Dipole_Debye 4.00343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.216

PM7_LUMO_Energy_ev -1.071

PM7_COSMO_Area_square_ang 277.08

PM7_COSMO_Volue_cubic_ang 293.41

PM7_Electron_Affinity_ev 1.071

PM7_Ionization_Energy_ev 9.216

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -5.1435

PM7_Electronigativity_ev 5.1435

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 3.248077624309392

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

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

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

InChI 1/C10H12BrN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)/f/h13-14H

InChI_3D 1S/C10H12BrN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)

AuxInfo 1/1/N:8,9,2,1,10,3,6,4,5,7,17,13,12,11,14,15,16/E:(15,16)/F:m/E:m/CRV:17.6/rA:29nCCCCCCCCCCNNNOOSBrHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s9;s7;s4s7;w7s10;;;s5s11d14d15;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s12;/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;6.9429,.9871,0;6.0755,.4895,0;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;7.1917,.5535,0;6.694,1.4208,0;7.3765,1.236,0;6.3243,.0558,0;5.8267,.9231,0;4.9593,.4254,0;5.457,-.4419,0;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL112063_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t1.sdf

Formula	C₁₀H₁₂BrN₃O₂S
MW	318.19
InChIKey	QARSHKHBADCIEA-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	4
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	1.75
logP	3.4665
PSA	78.94
MR	77.3784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.05307
PM7_Total_Energy_ev	-2938.13577
PM7_Electronic_Energy_ev	-18462.72138
PM7_Dipole_Debye	4.00343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.216
PM7_LUMO_Energy_ev	-1.071
PM7_COSMO_Area_square_ang	277.08
PM7_COSMO_Volue_cubic_ang	293.41
PM7_Electron_Affinity_ev	1.071
PM7_Ionization_Energy_ev	9.216
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-5.1435
PM7_Electronigativity_ev	5.1435
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	3.248077624309392
OPENEYE_Name	(~{Z})-7-bromo-1,1-dioxo-~{N}-propyl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1cc(cc2c1NC(=NCCC)NS2(=O)=O)Br
Canonical_SMILES	CCC/N=C1/Nc2ccc(cc2S(=O)(=O)N1)Br
InChI	1/C10H12BrN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)/f/h13-14H
InChI_3D	1S/C10H12BrN3O2S/c1-2-5-12-10-13-8-4-3-7(11)6-9(8)17(15,16)14-10/h3-4,6H,2,5H2,1H3,(H2,12,13,14)
AuxInfo	1/1/N:8,9,2,1,10,3,6,4,5,7,17,13,12,11,14,15,16/E:(15,16)/F:m/E:m/CRV:17.6/rA:29nCCCCCCCCCCNNNOOSBrHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s9;s7;s4s7;w7s10;;;s5s11d14d15;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s11;s12;/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;6.9429,.9871,0;6.0755,.4895,0;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;7.1917,.5535,0;6.694,1.4208,0;7.3765,1.236,0;6.3243,.0558,0;5.8267,.9231,0;4.9593,.4254,0;5.457,-.4419,0;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL112063_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t1.sdf