CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196892_t0 (2539739)

Formula C₁₃H₉BrCl₂N₂O₄S

MW 440.1

InChIKey YQAYQUUQIUXJPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 34

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 3.04

logP 6.1643

PSA 104.21

MR 93.8212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.90246

PM7_Total_Energy_ev -4200.48165

PM7_Electronic_Energy_ev -28566.09926

PM7_Dipole_Debye 5.90363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.627

PM7_COSMO_Area_square_ang 339.27

PM7_COSMO_Volue_cubic_ang 393.87

PM7_Electron_Affinity_ev 1.627

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -5.4025

PM7_Electronigativity_ev 5.4025

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.8653166799099457

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

SMILES c1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Br

Canonical_SMILES O[N](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)C(Br)(Cl)Cl

InChI 1/C13H9BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h1-8,17H

InChI_3D 1S/C13H10BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h1-8,17H,(H,19,20)

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,12,10,11,13,23,21,22,14,15,16,17,18,19,20/E:(2,3)(4,5)(15,16)(19,20)(21,22)/CRV:18.5,23.6/rA:32nCCCCCCCCCCCCCNN+O-OOOSClClBrHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9s10;s11;s15;d15;;;s12s13d18d19;s13;s13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2604,0;-2.6071,5.2656,0;-4.3391,6.2656,0;0,3.7604,0;.0036,5.7592,0;.0051,6.7592,0;.8689,5.2579,0;-3.9731,4.8996,0;-2.9731,6.6316,0;-3.4731,5.7656,0;-4.8391,5.3996,0;-3.8391,7.1316,0;-5.2052,6.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-3.0334,4.0092,0;-1.7322,6.263,0;.433,4.0104,0;

Duplicates CHEMBL5196892_t0;CHEMBL5196892_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196892_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196892_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196892_t0.sdf

Formula	C₁₃H₉BrCl₂N₂O₄S
MW	440.1
InChIKey	YQAYQUUQIUXJPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	34
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	3.04
logP	6.1643
PSA	104.21
MR	93.8212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.90246
PM7_Total_Energy_ev	-4200.48165
PM7_Electronic_Energy_ev	-28566.09926
PM7_Dipole_Debye	5.90363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.627
PM7_COSMO_Area_square_ang	339.27
PM7_COSMO_Volue_cubic_ang	393.87
PM7_Electron_Affinity_ev	1.627
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-5.4025
PM7_Electronigativity_ev	5.4025
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.8653166799099457
OPENEYE_Name	4-[bromo(dichloro)methyl]sulfonyl-2-nitro-~{N}-phenyl-aniline
SMILES	c1ccc(cc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)C(Cl)(Cl)Br
Canonical_SMILES	O[N](=O)c1cc(ccc1Nc1ccccc1)S(=O)(=O)C(Br)(Cl)Cl
InChI	1/C13H9BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h1-8,17H
InChI_3D	1S/C13H10BrCl2N2O4S/c14-13(15,16)23(21,22)10-6-7-11(12(8-10)18(19)20)17-9-4-2-1-3-5-9/h1-8,17H,(H,19,20)
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,12,10,11,13,23,21,22,14,15,16,17,18,19,20/E:(2,3)(4,5)(15,16)(19,20)(21,22)/CRV:18.5,23.6/rA:32nCCCCCCCCCCCCCNN+O-OOOSClClBrHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;s9s10;s11;s15;d15;;;s12s13d18d19;s13;s13;s13;s1;s2;s3;s4;s5;s6;s7;s8;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7306,3.7579,0;-2.6012,4.2605,0;-1.7337,5.763,0;0,2.0104,0;-.866,4.2604,0;-.8631,5.2604,0;-2.6071,5.2656,0;-4.3391,6.2656,0;0,3.7604,0;.0036,5.7592,0;.0051,6.7592,0;.8689,5.2579,0;-3.9731,4.8996,0;-2.9731,6.6316,0;-3.4731,5.7656,0;-4.8391,5.3996,0;-3.8391,7.1316,0;-5.2052,6.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,3.2579,0;-3.0334,4.0092,0;-1.7322,6.263,0;.433,4.0104,0;
Duplicates	CHEMBL5196892_t0;CHEMBL5196892_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196892_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196892_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196892_t0.sdf