CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199090_p0_t1 (2542035)

Formula C₁₂H₁₅BrCl₂N₃O₄S

MW 448.14

InChIKey SDGRWSWLDQSGKF-PQGJQJKRNA-O

Entry_Date 2023-10-01

Net_Charge 1

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.4252

PSA 96.02

MR 103.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.86071

PM7_Total_Energy_ev -4337.91578

PM7_Electronic_Energy_ev -31693.59794

PM7_Dipole_Debye 29.86046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.877

PM7_LUMO_Energy_ev -4.222

PM7_COSMO_Area_square_ang 345.14

PM7_COSMO_Volue_cubic_ang 421.01

PM7_Electron_Affinity_ev 4.222

PM7_Ionization_Energy_ev 12.877

PM7_Energy_Gap_ev 8.655

PM7_Global_Hardness_ev 4.3275

PM7_Global_Softness_ev 0.23108030040439054

PM7_Chemical_Potential_ev -8.5495

PM7_Electronigativity_ev 8.5495

PM7_Back_Donation_Energy_ev -1.081875

PM7_Electrophilicity_ev 8.445285990756789

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

SMILES c1cc(cc(c1N2CC[NH+](CC2)C)N(=O)=O)S(=O)(=O)C(Cl)(Cl)Br

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1N(=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/p+1/fC12H15BrCl2N3O4S/h16H/q+1

InChI_3D 1S/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/p+1

AuxInfo 1/1/N:11,2,1,9,10,7,8,3,6,4,5,12,23,21,22,15,13,14,16,17,18,19,20/E:(4,5)(6,7)(14,15)(19,20)(21,22)/F:m/E:m/CRV:18.5,23.6/rA:38nCCCCCCCCCCCCNNN+OOOOSClClBrHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;;;s4s7s8;s5;s9s10s11;d14;d14;;;s6s12d18d19;s12;s12;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;/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;-.2601,2.851,0;.8674,-6.258,0;.8674,-.4976,0;-.8654,-2.2438,0;.8674,1.5126,0;-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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;

Duplicates CHEMBL5199090_p0_t1;CHEMBL5199090_p7_t0;CHEMBL5199090_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t1.sdf

Formula	C₁₂H₁₅BrCl₂N₃O₄S
MW	448.14
InChIKey	SDGRWSWLDQSGKF-PQGJQJKRNA-O
Entry_Date	2023-10-01
Net_Charge	1
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.4252
PSA	96.02
MR	103.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.86071
PM7_Total_Energy_ev	-4337.91578
PM7_Electronic_Energy_ev	-31693.59794
PM7_Dipole_Debye	29.86046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.877
PM7_LUMO_Energy_ev	-4.222
PM7_COSMO_Area_square_ang	345.14
PM7_COSMO_Volue_cubic_ang	421.01
PM7_Electron_Affinity_ev	4.222
PM7_Ionization_Energy_ev	12.877
PM7_Energy_Gap_ev	8.655
PM7_Global_Hardness_ev	4.3275
PM7_Global_Softness_ev	0.23108030040439054
PM7_Chemical_Potential_ev	-8.5495
PM7_Electronigativity_ev	8.5495
PM7_Back_Donation_Energy_ev	-1.081875
PM7_Electrophilicity_ev	8.445285990756789
OPENEYE_Name	1-[4-[bromo(dichloro)methyl]sulfonyl-2-nitro-phenyl]-4-methyl-piperazin-4-ium
SMILES	c1cc(cc(c1N2CC[NH+](CC2)C)N(=O)=O)S(=O)(=O)C(Cl)(Cl)Br
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1N(=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/p+1/fC12H15BrCl2N3O4S/h16H/q+1
InChI_3D	1S/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/p+1
AuxInfo	1/1/N:11,2,1,9,10,7,8,3,6,4,5,12,23,21,22,15,13,14,16,17,18,19,20/E:(4,5)(6,7)(14,15)(19,20)(21,22)/F:m/E:m/CRV:18.5,23.6/rA:38nCCCCCCCCCCCCNNN+OOOOSClClBrHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s7;s8;;;s4s7s8;s5;s9s10s11;d14;d14;;;s6s12d18d19;s12;s12;s12;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s15;/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;-.2601,2.851,0;.8674,-6.258,0;.8674,-.4976,0;-.8654,-2.2438,0;.8674,1.5126,0;-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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;1.1895,1.895,0;
Duplicates	CHEMBL5199090_p0_t1;CHEMBL5199090_p7_t0;CHEMBL5199090_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199090_p0_t1.sdf