CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112063_t0 (13191)

Formula C₁₀H₁₂BrN₃O₂S

MW 318.19

InChIKey QARSHKHBADCIEA-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 2.9642

PSA 78.94

MR 76.7894

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.59923

PM7_Total_Energy_ev -2938.11753

PM7_Electronic_Energy_ev -18444.52594

PM7_Dipole_Debye 10.3465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 277.33

PM7_COSMO_Volue_cubic_ang 293.3

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -5.1235

PM7_Electronigativity_ev 5.1235

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 3.0741600011710974

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

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

Canonical_SMILES CCCNC1=NS(=O)(=O)c2c(N1)ccc(c2)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/h12-13H

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;d7;s4s7;s7s10;;;s5s11d14d15;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/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;4.3328,-3.5059,0;4.3354,-2.5059,0;4.3381,-1.5059,0;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;3.8328,-3.5046,0;4.8328,-3.5072,0;4.3314,-4.0059,0;4.8354,-2.5072,0;3.8354,-2.5046,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;

Duplicates CHEMBL112063_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t0.sdf

Formula	C₁₀H₁₂BrN₃O₂S
MW	318.19
InChIKey	QARSHKHBADCIEA-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	2.9642
PSA	78.94
MR	76.7894
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.59923
PM7_Total_Energy_ev	-2938.11753
PM7_Electronic_Energy_ev	-18444.52594
PM7_Dipole_Debye	10.3465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	277.33
PM7_COSMO_Volue_cubic_ang	293.3
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-5.1235
PM7_Electronigativity_ev	5.1235
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	3.0741600011710974
OPENEYE_Name	7-bromo-1,1-dioxo-~{N}-propyl-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1NC(=NS2(=O)=O)NCCC)Br
Canonical_SMILES	CCCNC1=NS(=O)(=O)c2c(N1)ccc(c2)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/h12-13H
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;d7;s4s7;s7s10;;;s5s11d14d15;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/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;4.3328,-3.5059,0;4.3354,-2.5059,0;4.3381,-1.5059,0;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;3.8328,-3.5046,0;4.8328,-3.5072,0;4.3314,-4.0059,0;4.8354,-2.5072,0;3.8354,-2.5046,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;
Duplicates	CHEMBL112063_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112063_t0.sdf