CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111961_t0 (13079)

Formula C₁₀H₁₀BrN₃O₂S

MW 316.17

InChIKey ZXKNAOOLJSSKRL-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

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 1.41

logP 2.7166

PSA 78.94

MR 74.6754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.71509

PM7_Total_Energy_ev -2910.06694

PM7_Electronic_Energy_ev -18013.97534

PM7_Dipole_Debye 6.21708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.062

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 269.19

PM7_COSMO_Volue_cubic_ang 287.49

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 9.062

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.047611601667893

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

SMILES c1cc(cc2c1N=C(NS2(=O)=O)NC3CC3)Br

Canonical_SMILES Brc1ccc2c(c1)S(=O)(=O)NC(=N2)NC1CC1

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/h12,14H

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;s4d7;s7;s7s10;;;s5s12d14d15;s6;s1;s2;s3;s8;s8;s9;s9;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;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;3.911,1.2524,0;4.3394,-1.0059,0;

Duplicates CHEMBL111961_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t0.sdf

Formula	C₁₀H₁₀BrN₃O₂S
MW	316.17
InChIKey	ZXKNAOOLJSSKRL-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
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	1.41
logP	2.7166
PSA	78.94
MR	74.6754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.71509
PM7_Total_Energy_ev	-2910.06694
PM7_Electronic_Energy_ev	-18013.97534
PM7_Dipole_Debye	6.21708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.062
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	269.19
PM7_COSMO_Volue_cubic_ang	287.49
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	9.062
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.047611601667893
OPENEYE_Name	7-bromo-~{N}-cyclopropyl-1,1-dioxo-2~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1N=C(NS2(=O)=O)NC3CC3)Br
Canonical_SMILES	Brc1ccc2c(c1)S(=O)(=O)NC(=N2)NC1CC1
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/h12,14H
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;s4d7;s7;s7s10;;;s5s12d14d15;s6;s1;s2;s3;s8;s8;s9;s9;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;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;3.911,1.2524,0;4.3394,-1.0059,0;
Duplicates	CHEMBL111961_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111961_t0.sdf