CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185889 (2527707)

Formula C₁₅H₁₂N₂O₃S

MW 300.33

InChIKey ZBKIYZUDBOQUME-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.6212

PSA 99.57

MR 80.7527

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.35332

PM7_Total_Energy_ev -3437.71565

PM7_Electronic_Energy_ev -22523.20479

PM7_Dipole_Debye 4.63299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.566

PM7_LUMO_Energy_ev -1.122

PM7_COSMO_Area_square_ang 303

PM7_COSMO_Volue_cubic_ang 332.32

PM7_Electron_Affinity_ev 1.122

PM7_Ionization_Energy_ev 8.566

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -4.844

PM7_Electronigativity_ev 4.844

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 3.152113917248791

OPENEYE_Name 4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzenecarbohydroxamic acid

SMILES c1ccc2c(c1)c(=O)n(s2)Cc3ccc(cc3)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)Cn1sc2c(c1=O)cccc2

InChI 1/C15H12N2O3S/c18-14(16-20)11-7-5-10(6-8-11)9-17-15(19)12-3-1-2-4-13(12)21-17/h1-8,20H,9H2,(H,16,18)/f/h16H

InChI_3D 1S/C15H12N2O3S/c18-14(16-20)11-7-5-10(6-8-11)9-17-15(19)12-3-1-2-4-13(12)21-17/h1-8,20H,9H2,(H,16,18)

AuxInfo 1/1/N:1,2,3,8,6,7,4,5,15,11,10,9,12,14,13,17,16,19,18,20,21/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;s10;s11;s13s15;s14;d13;d14;s17;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s20;/rC:;0,1.0058,0;.868,-.4979,0;6.7987,-.3651,0;6.7986,1.3699,0;5.7935,-.3652,0;5.7934,1.3698,0;.868,1.5137,0;1.736,-.0013,0;7.2962,.5024,0;5.2858,.5023,0;1.736,1.0058,0;2.6938,-.3126,0;8.2962,.5025,0;4.2858,.5023,0;3.2858,.5022,0;8.7961,1.3685,0;3.0028,-1.2637,0;8.7962,-.3635,0;9.7961,1.3686,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;7.0494,-.7977,0;7.0493,1.8026,0;5.5449,-.7989,0;5.5447,1.8036,0;.868,2.0137,0;4.2858,.0023,0;4.2858,1.0023,0;8.5461,1.8015,0;10.0461,1.8016,0;

Duplicates CHEMBL5185889

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185889.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185889.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185889.sdf

Formula	C₁₅H₁₂N₂O₃S
MW	300.33
InChIKey	ZBKIYZUDBOQUME-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.6212
PSA	99.57
MR	80.7527
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.35332
PM7_Total_Energy_ev	-3437.71565
PM7_Electronic_Energy_ev	-22523.20479
PM7_Dipole_Debye	4.63299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.566
PM7_LUMO_Energy_ev	-1.122
PM7_COSMO_Area_square_ang	303
PM7_COSMO_Volue_cubic_ang	332.32
PM7_Electron_Affinity_ev	1.122
PM7_Ionization_Energy_ev	8.566
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-4.844
PM7_Electronigativity_ev	4.844
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	3.152113917248791
OPENEYE_Name	4-[(3-oxo-1,2-benzothiazol-2-yl)methyl]benzenecarbohydroxamic acid
SMILES	c1ccc2c(c1)c(=O)n(s2)Cc3ccc(cc3)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)Cn1sc2c(c1=O)cccc2
InChI	1/C15H12N2O3S/c18-14(16-20)11-7-5-10(6-8-11)9-17-15(19)12-3-1-2-4-13(12)21-17/h1-8,20H,9H2,(H,16,18)/f/h16H
InChI_3D	1S/C15H12N2O3S/c18-14(16-20)11-7-5-10(6-8-11)9-17-15(19)12-3-1-2-4-13(12)21-17/h1-8,20H,9H2,(H,16,18)
AuxInfo	1/1/N:1,2,3,8,6,7,4,5,15,11,10,9,12,14,13,17,16,19,18,20,21/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;s9;s10;s11;s13s15;s14;d13;d14;s17;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s17;s20;/rC:;0,1.0058,0;.868,-.4979,0;6.7987,-.3651,0;6.7986,1.3699,0;5.7935,-.3652,0;5.7934,1.3698,0;.868,1.5137,0;1.736,-.0013,0;7.2962,.5024,0;5.2858,.5023,0;1.736,1.0058,0;2.6938,-.3126,0;8.2962,.5025,0;4.2858,.5023,0;3.2858,.5022,0;8.7961,1.3685,0;3.0028,-1.2637,0;8.7962,-.3635,0;9.7961,1.3686,0;2.6938,1.3168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;7.0494,-.7977,0;7.0493,1.8026,0;5.5449,-.7989,0;5.5447,1.8036,0;.868,2.0137,0;4.2858,.0023,0;4.2858,1.0023,0;8.5461,1.8015,0;10.0461,1.8016,0;
Duplicates	CHEMBL5185889
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185889.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185889.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185889.sdf