CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199090_p0_t0 (2542034)

Formula C₁₂H₁₄BrCl₂N₃O₄S

MW 447.13

InChIKey SDGRWSWLDQSGKF-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 4.1024

PSA 98.66

MR 100.537

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.90278

PM7_Total_Energy_ev -4331.04605

PM7_Electronic_Energy_ev -31257.5263

PM7_Dipole_Debye 5.60824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 344.41

PM7_COSMO_Volue_cubic_ang 417.78

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.814

PM7_Global_Hardness_ev 3.907

PM7_Global_Softness_ev 0.2559508574353724

PM7_Chemical_Potential_ev -5.212

PM7_Electronigativity_ev 5.212

PM7_Back_Donation_Energy_ev -0.97675

PM7_Electrophilicity_ev 3.4764453544919376

OPENEYE_Name 1-[4-[bromo(dichloro)methyl]sulfonyl-2-nitro-phenyl]-4-methyl-piperazine

SMILES c1cc(cc(c1N2CCN(CC2)C)[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Br

Canonical_SMILES CN1CCN(CC1)c1ccc(cc1[N](=O)O)S(=O)(=O)C(Br)(Cl)Cl

InChI 1/C12H14BrCl2N3O4S/c1-16-4-6-17(7-5-16)10-3-2-9(8-11(10)18(19)20)23(21,22)12(13,14)15/h2-3,8H,4-7H2,1H3

InChI_3D 1S/C12H15BrCl2N3O4S/c1-16-4-6-17(7-5-16)10-3-2-9(8-11(10)18(19)20)23(21,22)12(13,14)15/h2-3,8H,4-7H2,1H3,(H,19,20)

AuxInfo 1/0/N:11,2,1,9,10,7,8,3,6,4,5,12,23,21,22,14,13,15,16,17,18,19,20/E:(4,5)(6,7)(14,15)(19,20)(21,22)/CRV:18.5,23.6/rA:37nCCCCCCCCCCCCNNN+O-OOOSClClBrHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;;;s4s7s8;s9s10s11;s5;s15;d15;;;s6s12d18d19;s12;s12;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:1.7349,-2.7451,0;1.7349,-3.7503,0;-.0001,-3.7503,0;.8674,-2.2476,0;-.0001,-2.7451,0;.8674,-4.258,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;-.8654,-2.2438,0;-1.7322,-2.7426,0;-.8639,-1.2438,0;1.8674,-5.258,0;-.1326,-5.258,0;.8674,-5.258,0;1.8674,-6.258,0;-.1326,-6.258,0;.8674,-7.258,0;2.1675,-2.4945,0;2.1686,-3.999,0;-.4339,-3.999,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;

Duplicates CHEMBL5199090_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t0.sdf

Formula	C₁₂H₁₄BrCl₂N₃O₄S
MW	447.13
InChIKey	SDGRWSWLDQSGKF-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	4.1024
PSA	98.66
MR	100.537
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.90278
PM7_Total_Energy_ev	-4331.04605
PM7_Electronic_Energy_ev	-31257.5263
PM7_Dipole_Debye	5.60824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	344.41
PM7_COSMO_Volue_cubic_ang	417.78
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.814
PM7_Global_Hardness_ev	3.907
PM7_Global_Softness_ev	0.2559508574353724
PM7_Chemical_Potential_ev	-5.212
PM7_Electronigativity_ev	5.212
PM7_Back_Donation_Energy_ev	-0.97675
PM7_Electrophilicity_ev	3.4764453544919376
OPENEYE_Name	1-[4-[bromo(dichloro)methyl]sulfonyl-2-nitro-phenyl]-4-methyl-piperazine
SMILES	c1cc(cc(c1N2CCN(CC2)C)[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Br
Canonical_SMILES	CN1CCN(CC1)c1ccc(cc1[N](=O)O)S(=O)(=O)C(Br)(Cl)Cl
InChI	1/C12H14BrCl2N3O4S/c1-16-4-6-17(7-5-16)10-3-2-9(8-11(10)18(19)20)23(21,22)12(13,14)15/h2-3,8H,4-7H2,1H3
InChI_3D	1S/C12H15BrCl2N3O4S/c1-16-4-6-17(7-5-16)10-3-2-9(8-11(10)18(19)20)23(21,22)12(13,14)15/h2-3,8H,4-7H2,1H3,(H,19,20)
AuxInfo	1/0/N:11,2,1,9,10,7,8,3,6,4,5,12,23,21,22,14,13,15,16,17,18,19,20/E:(4,5)(6,7)(14,15)(19,20)(21,22)/CRV:18.5,23.6/rA:37nCCCCCCCCCCCCNNN+O-OOOSClClBrHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;;;s4s7s8;s9s10s11;s5;s15;d15;;;s6s12d18d19;s12;s12;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:1.7349,-2.7451,0;1.7349,-3.7503,0;-.0001,-3.7503,0;.8674,-2.2476,0;-.0001,-2.7451,0;.8674,-4.258,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,2.5126,0;.8674,-6.258,0;.8674,-.4976,0;.8674,1.5126,0;-.8654,-2.2438,0;-1.7322,-2.7426,0;-.8639,-1.2438,0;1.8674,-5.258,0;-.1326,-5.258,0;.8674,-5.258,0;1.8674,-6.258,0;-.1326,-6.258,0;.8674,-7.258,0;2.1675,-2.4945,0;2.1686,-3.999,0;-.4339,-3.999,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;
Duplicates	CHEMBL5199090_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t0.sdf