CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111961_t1 (13080)

Formula C₁₀H₁₀BrN₃O₂S

MW 316.17

InChIKey ZXKNAOOLJSSKRL-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

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 1.41

logP 3.2189

PSA 78.94

MR 75.2644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.03625

PM7_Total_Energy_ev -2910.04786

PM7_Electronic_Energy_ev -18086.33113

PM7_Dipole_Debye 6.47515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 266.67

PM7_COSMO_Volue_cubic_ang 286.8

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.252

PM7_Global_Hardness_ev 4.126

PM7_Global_Softness_ev 0.2423654871546292

PM7_Chemical_Potential_ev -5.248

PM7_Electronigativity_ev 5.248

PM7_Back_Donation_Energy_ev -1.0315

PM7_Electrophilicity_ev 3.337555016965584

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

SMILES c1cc(cc2c1NC(=NC3CC3)NS2(=O)=O)Br

Canonical_SMILES Brc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CC1)/N2

InChI 1/C10H10BrN3O2S/c11-6-1-4-8-9(5-6)17(15,16)14-10(13-8)12-7-2-3-7/h1,4-5,7H,2-3H2,(H2,12,13,14)/f/h13-14H

InChI_3D 1S/C10H10BrN3O2S/c11-6-1-4-8-9(5-6)17(15,16)14-10(13-8)12-7-2-3-7/h1,4-5,7H,2-3H2,(H2,12,13,14)

AuxInfo 1/1/N:2,8,9,1,3,6,10,4,5,7,17,13,11,12,14,15,16/E:(2,3)(15,16)/F:m/E:m/CRV:17.6/rA:27nCCCCCCCCCCNNNOOSBrHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8s9;s4s7;s7;w7s10;;;s5s12d14d15;s6;s1;s2;s3;s8;s8;s9;s9;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;5.8506,-.777,0;6.1955,.1617,0;5.2081,-.0082,0;2.6026,-.5032,0;3.4774,1.0034,0;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;6.283,-1.0281,0;5.5284,-1.1593,0;6.1974,.6617,0;6.6876,.0732,0;5.0387,.4622,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL111961_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t1.sdf

Formula	C₁₀H₁₀BrN₃O₂S
MW	316.17
InChIKey	ZXKNAOOLJSSKRL-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
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	1.41
logP	3.2189
PSA	78.94
MR	75.2644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.03625
PM7_Total_Energy_ev	-2910.04786
PM7_Electronic_Energy_ev	-18086.33113
PM7_Dipole_Debye	6.47515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	266.67
PM7_COSMO_Volue_cubic_ang	286.8
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.252
PM7_Global_Hardness_ev	4.126
PM7_Global_Softness_ev	0.2423654871546292
PM7_Chemical_Potential_ev	-5.248
PM7_Electronigativity_ev	5.248
PM7_Back_Donation_Energy_ev	-1.0315
PM7_Electrophilicity_ev	3.337555016965584
OPENEYE_Name	(~{E})-7-bromo-~{N}-cyclopropyl-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1cc(cc2c1NC(=NC3CC3)NS2(=O)=O)Br
Canonical_SMILES	Brc1ccc2c(c1)S(=O)(=O)N/C(=N/C1CC1)/N2
InChI	1/C10H10BrN3O2S/c11-6-1-4-8-9(5-6)17(15,16)14-10(13-8)12-7-2-3-7/h1,4-5,7H,2-3H2,(H2,12,13,14)/f/h13-14H
InChI_3D	1S/C10H10BrN3O2S/c11-6-1-4-8-9(5-6)17(15,16)14-10(13-8)12-7-2-3-7/h1,4-5,7H,2-3H2,(H2,12,13,14)
AuxInfo	1/1/N:2,8,9,1,3,6,10,4,5,7,17,13,11,12,14,15,16/E:(2,3)(15,16)/F:m/E:m/CRV:17.6/rA:27nCCCCCCCCCCNNNOOSBrHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s8s9;s4s7;s7;w7s10;;;s5s12d14d15;s6;s1;s2;s3;s8;s8;s9;s9;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;5.8506,-.777,0;6.1955,.1617,0;5.2081,-.0082,0;2.6026,-.5032,0;3.4774,1.0034,0;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;6.283,-1.0281,0;5.5284,-1.1593,0;6.1974,.6617,0;6.6876,.0732,0;5.0387,.4622,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL111961_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t1.sdf