CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186592_t0 (2528450)

Formula C₁₂H₁₃BrCl₂N₂O₄S

MW 432.12

InChIKey AOTFCXHSBXYTQC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 5.7752

PSA 104.21

MR 90.6972

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.48365

PM7_Total_Energy_ev -4132.55243

PM7_Electronic_Energy_ev -28749.85752

PM7_Dipole_Debye 7.50476

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 336.63

PM7_COSMO_Volue_cubic_ang 397.18

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.131

PM7_Global_Hardness_ev 4.0655

PM7_Global_Softness_ev 0.24597220514081908

PM7_Chemical_Potential_ev -5.3655

PM7_Electronigativity_ev 5.3655

PM7_Back_Donation_Energy_ev -1.016375

PM7_Electrophilicity_ev 3.540596513343992

OPENEYE_Name 4-[bromo(dichloro)methyl]sulfonyl-~{N}-cyclopentyl-2-nitro-aniline

SMILES c1cc(cc(c1NC2CCCC2)[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Br

Canonical_SMILES O[N](=O)c1cc(ccc1NC1CCCC1)S(=O)(=O)C(Br)(Cl)Cl

InChI 1/C12H13BrCl2N2O4S/c13-12(14,15)22(20,21)9-5-6-10(11(7-9)17(18)19)16-8-3-1-2-4-8/h5-8,16H,1-4H2

InChI_3D 1S/C12H14BrCl2N2O4S/c13-12(14,15)22(20,21)9-5-6-10(11(7-9)17(18)19)16-8-3-1-2-4-8/h5-8,16H,1-4H2,(H,18,19)

AuxInfo 1/0/N:7,8,9,10,2,1,3,11,6,4,5,12,22,20,21,13,14,15,16,17,18,19/E:(1,2)(3,4)(14,15)(18,19)(20,21)/CRV:17.5,22.6/rA:35nCCCCCCCCCCCCNN+O-OOOSClClBrHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;s8;s9s10;;s4s11;s5;s14;d14;;;s6s12d17d18;s12;s12;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1.5152,-3.4926,0;-2.4683,-3.1847,0;-.9261,-2.6828,0;-2.4681,-2.1802,0;-1.5155,-1.875,0;0,4.0104,0;0,-1,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7182,-3.9496,0;-1.0822,-3.7426,0;-2.9656,-3.1326,0;-2.5718,-3.6739,0;-.5544,-3.0173,0;-.5549,-2.3479,0;-2.5707,-1.6909,0;-2.9654,-2.2317,0;-1.718,-1.4178,0;.433,-1.25,0;

Duplicates CHEMBL5186592_t0;CHEMBL5186592_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186592_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186592_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186592_t0.sdf

Formula	C₁₂H₁₃BrCl₂N₂O₄S
MW	432.12
InChIKey	AOTFCXHSBXYTQC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	5.7752
PSA	104.21
MR	90.6972
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.48365
PM7_Total_Energy_ev	-4132.55243
PM7_Electronic_Energy_ev	-28749.85752
PM7_Dipole_Debye	7.50476
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	336.63
PM7_COSMO_Volue_cubic_ang	397.18
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.131
PM7_Global_Hardness_ev	4.0655
PM7_Global_Softness_ev	0.24597220514081908
PM7_Chemical_Potential_ev	-5.3655
PM7_Electronigativity_ev	5.3655
PM7_Back_Donation_Energy_ev	-1.016375
PM7_Electrophilicity_ev	3.540596513343992
OPENEYE_Name	4-[bromo(dichloro)methyl]sulfonyl-~{N}-cyclopentyl-2-nitro-aniline
SMILES	c1cc(cc(c1NC2CCCC2)[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Br
Canonical_SMILES	O[N](=O)c1cc(ccc1NC1CCCC1)S(=O)(=O)C(Br)(Cl)Cl
InChI	1/C12H13BrCl2N2O4S/c13-12(14,15)22(20,21)9-5-6-10(11(7-9)17(18)19)16-8-3-1-2-4-8/h5-8,16H,1-4H2
InChI_3D	1S/C12H14BrCl2N2O4S/c13-12(14,15)22(20,21)9-5-6-10(11(7-9)17(18)19)16-8-3-1-2-4-8/h5-8,16H,1-4H2,(H,18,19)
AuxInfo	1/0/N:7,8,9,10,2,1,3,11,6,4,5,12,22,20,21,13,14,15,16,17,18,19/E:(1,2)(3,4)(14,15)(18,19)(20,21)/CRV:17.5,22.6/rA:35nCCCCCCCCCCCCNN+O-OOOSClClBrHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s7;s7;s8;s9s10;;s4s11;s5;s14;d14;;;s6s12d17d18;s12;s12;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.8675,.4975,0;0,2.0104,0;-1.5152,-3.4926,0;-2.4683,-3.1847,0;-.9261,-2.6828,0;-2.4681,-2.1802,0;-1.5155,-1.875,0;0,4.0104,0;0,-1,0;1.7328,-.0038,0;2.5995,.495,0;1.7313,-1.0038,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;-1,4.0104,0;1,4.0104,0;0,5.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7182,-3.9496,0;-1.0822,-3.7426,0;-2.9656,-3.1326,0;-2.5718,-3.6739,0;-.5544,-3.0173,0;-.5549,-2.3479,0;-2.5707,-1.6909,0;-2.9654,-2.2317,0;-1.718,-1.4178,0;.433,-1.25,0;
Duplicates	CHEMBL5186592_t0;CHEMBL5186592_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186592_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186592_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186592_t0.sdf