CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199926_p7 (2542919)

Formula C₁₅H₁₈BrN₂O₂S

MW 370.28

InChIKey KLZURSWNFBVOBU-UMDJDWFINA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.1837

PSA 85.15

MR 88.2628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.84205

PM7_Total_Energy_ev -3440.53445

PM7_Electronic_Energy_ev -22952.81392

PM7_Dipole_Debye 6.2923

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.551

PM7_LUMO_Energy_ev -4.375

PM7_COSMO_Area_square_ang 352.6

PM7_COSMO_Volue_cubic_ang 383.29

PM7_Electron_Affinity_ev 4.375

PM7_Ionization_Energy_ev 12.551

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -8.463

PM7_Electronigativity_ev 8.463

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 8.76007448630137

OPENEYE_Name (4-bromophenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]ammonium

SMILES c1cc(ccc1CC[NH2+]Cc2ccc(cc2)Br)S(=O)(=O)N

Canonical_SMILES Brc1ccc(cc1)C[NH2+]CCc1ccc(cc1)S(=O)(=O)N

InChI 1/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)/p+1/fC15H18BrN2O2S/h18H,17H2/q+1

InChI_3D 1S/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)/p+1

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,13,15,14,9,10,12,11,21,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:39nCCCCCCCCCCCCCCCNN+OOSBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;;s14s15;;;s11s16d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;;0,-5,0;0,2.0104,0;0,-7.0104,0;0,-1,0;0,-4,0;0,-2,0;0,4.0104,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;-.5,-3,0;.5,-3,0;

Duplicates CHEMBL5199926_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.sdf

Formula	C₁₅H₁₈BrN₂O₂S
MW	370.28
InChIKey	KLZURSWNFBVOBU-UMDJDWFINA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.1837
PSA	85.15
MR	88.2628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.84205
PM7_Total_Energy_ev	-3440.53445
PM7_Electronic_Energy_ev	-22952.81392
PM7_Dipole_Debye	6.2923
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.551
PM7_LUMO_Energy_ev	-4.375
PM7_COSMO_Area_square_ang	352.6
PM7_COSMO_Volue_cubic_ang	383.29
PM7_Electron_Affinity_ev	4.375
PM7_Ionization_Energy_ev	12.551
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-8.463
PM7_Electronigativity_ev	8.463
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	8.76007448630137
OPENEYE_Name	(4-bromophenyl)methyl-[2-(4-sulfamoylphenyl)ethyl]ammonium
SMILES	c1cc(ccc1CC[NH2+]Cc2ccc(cc2)Br)S(=O)(=O)N
Canonical_SMILES	Brc1ccc(cc1)C[NH2+]CCc1ccc(cc1)S(=O)(=O)N
InChI	1/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)/p+1/fC15H18BrN2O2S/h18H,17H2/q+1
InChI_3D	1S/C15H17BrN2O2S/c16-14-5-1-13(2-6-14)11-18-10-9-12-3-7-15(8-4-12)21(17,19)20/h1-8,18H,9-11H2,(H2,17,19,20)/p+1
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,13,15,14,9,10,12,11,21,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:39nCCCCCCCCCCCCCCCNN+OOSBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;s13;;s14s15;;;s11s16d18d19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-5.4975,0;-.8675,-5.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-6.5027,0;-.8675,-6.5027,0;;0,-5,0;0,2.0104,0;0,-7.0104,0;0,-1,0;0,-4,0;0,-2,0;0,4.0104,0;0,-3,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-8.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2469,0;-1.3001,-5.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-6.7514,0;-1.3012,-6.7514,0;.5,-1,0;-.5,-1,0;-.5,-4,0;.5,-4,0;.5,-2,0;-.5,-2,0;-.433,4.2604,0;.433,4.2604,0;-.5,-3,0;.5,-3,0;
Duplicates	CHEMBL5199926_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199926_p7.sdf