CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191028 (2533302)

Formula C₁₅H₁₁BrN₂O₄S

MW 395.23

InChIKey AGMUDUKXAVONQL-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

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 2.78

logP 3.913

PSA 91.93

MR 90.0052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.5507

PM7_Total_Energy_ev -3943.16703

PM7_Electronic_Energy_ev -27466.98222

PM7_Dipole_Debye 4.82344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.545

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 331.64

PM7_COSMO_Volue_cubic_ang 370.29

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 9.545

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.5315

PM7_Electronigativity_ev 5.5315

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 3.8118216332378223

OPENEYE_Name ~{N}-[(3-bromophenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)NCc3cccc(c3)Br

Canonical_SMILES Brc1cccc(c1)CNC(=O)N1C(=O)c2c(S1(=O)=O)cccc2

InChI 1/C15H11BrN2O4S/c16-11-5-3-4-10(8-11)9-17-15(20)18-14(19)12-6-1-2-7-13(12)23(18,21)22/h1-8H,9H2,(H,17,20)/f/h17H

InChI_3D 1S/C15H11BrN2O4S/c16-11-5-3-4-10(8-11)9-17-15(20)18-14(19)12-6-1-2-7-13(12)23(18,21)22/h1-8H,9H2,(H,17,20)

AuxInfo 1/1/N:1,2,3,5,7,4,6,8,15,10,12,9,11,13,14,23,17,16,18,19,20,21,22/E:(21,22)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCCNNOOOOSBrHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;s10;s13s14;s14s15;d13;d14;;;s11s16d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/rC:;0,1.0058,0;8.2872,-1.2332,0;.868,-.4979,0;7.2872,-1.2289,0;.868,1.5137,0;8.791,-.3634,0;7.2897,.5062,0;1.736,-.0013,0;6.7858,-.3636,0;1.736,1.0058,0;8.2948,.5107,0;2.6938,-.3126,0;4.2858,.5023,0;5.7858,-.3637,0;3.2858,.5022,0;4.7858,-.3637,0;3.0028,-1.2637,0;4.7857,1.3683,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;8.796,1.3761,0;-.4327,-.2506,0;-.4337,1.2545,0;8.536,-1.6669,0;.8677,-.9979,0;7.0366,-1.6616,0;.868,2.0137,0;9.291,-.3656,0;7.039,.9388,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;

Duplicates CHEMBL5191028

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191028.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191028.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191028.sdf

Formula	C₁₅H₁₁BrN₂O₄S
MW	395.23
InChIKey	AGMUDUKXAVONQL-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
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	2.78
logP	3.913
PSA	91.93
MR	90.0052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.5507
PM7_Total_Energy_ev	-3943.16703
PM7_Electronic_Energy_ev	-27466.98222
PM7_Dipole_Debye	4.82344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.545
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	331.64
PM7_COSMO_Volue_cubic_ang	370.29
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	9.545
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.5315
PM7_Electronigativity_ev	5.5315
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	3.8118216332378223
OPENEYE_Name	~{N}-[(3-bromophenyl)methyl]-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)NCc3cccc(c3)Br
Canonical_SMILES	Brc1cccc(c1)CNC(=O)N1C(=O)c2c(S1(=O)=O)cccc2
InChI	1/C15H11BrN2O4S/c16-11-5-3-4-10(8-11)9-17-15(20)18-14(19)12-6-1-2-7-13(12)23(18,21)22/h1-8H,9H2,(H,17,20)/f/h17H
InChI_3D	1S/C15H11BrN2O4S/c16-11-5-3-4-10(8-11)9-17-15(20)18-14(19)12-6-1-2-7-13(12)23(18,21)22/h1-8H,9H2,(H,17,20)
AuxInfo	1/1/N:1,2,3,5,7,4,6,8,15,10,12,9,11,13,14,23,17,16,18,19,20,21,22/E:(21,22)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCCNNOOOOSBrHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;d4;s5d8;d6s9;d7s8;s9;;s10;s13s14;s14s15;d13;d14;;;s11s16d20d21;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;/rC:;0,1.0058,0;8.2872,-1.2332,0;.868,-.4979,0;7.2872,-1.2289,0;.868,1.5137,0;8.791,-.3634,0;7.2897,.5062,0;1.736,-.0013,0;6.7858,-.3636,0;1.736,1.0058,0;8.2948,.5107,0;2.6938,-.3126,0;4.2858,.5023,0;5.7858,-.3637,0;3.2858,.5022,0;4.7858,-.3637,0;3.0028,-1.2637,0;4.7857,1.3683,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;8.796,1.3761,0;-.4327,-.2506,0;-.4337,1.2545,0;8.536,-1.6669,0;.8677,-.9979,0;7.0366,-1.6616,0;.868,2.0137,0;9.291,-.3656,0;7.039,.9388,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;
Duplicates	CHEMBL5191028
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191028.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191028.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191028.sdf