CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187636 (2529558)

Formula C₁₆H₁₄N₂O₄S

MW 330.36

InChIKey GWSQLLHKWWQZTP-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 3

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 2.07

logP 3.193

PSA 91.93

MR 87.1122

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.47989

PM7_Total_Energy_ev -3884.22887

PM7_Electronic_Energy_ev -28118.80221

PM7_Dipole_Debye 4.6349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.438

PM7_LUMO_Energy_ev -1.463

PM7_COSMO_Area_square_ang 314.53

PM7_COSMO_Volue_cubic_ang 364.63

PM7_Electron_Affinity_ev 1.463

PM7_Ionization_Energy_ev 9.438

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -5.4505

PM7_Electronigativity_ev 5.4505

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 3.725134827586207

OPENEYE_Name 1,1,3-trioxo-~{N}-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide

SMILES c1ccc(cc1)CCNC(=O)N2C(=O)c3ccccc3S2(=O)=O

Canonical_SMILES O=C(N1C(=O)c2c(S1(=O)=O)cccc2)NCCc1ccccc1

InChI 1/C16H14N2O4S/c19-15-13-8-4-5-9-14(13)23(21,22)18(15)16(20)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)/f/h17H

InChI_3D 1S/C16H14N2O4S/c19-15-13-8-4-5-9-14(13)23(21,22)18(15)16(20)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,15,16,11,10,12,13,14,18,17,19,20,21,22,23/E:(2,3)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s15;s13s14;s14s16;d13;d14;;;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;/rC:9.7962,-.3634,0;;9.2987,.504,0;9.2988,-1.231,0;0,1.0058,0;.868,-.4979,0;8.2935,.504,0;8.2936,-1.231,0;.868,1.5137,0;1.736,-.0013,0;7.7858,-.3636,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;6.7858,-.3636,0;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;10.2962,-.3634,0;-.4327,-.2506,0;9.5493,.9367,0;9.5495,-1.6636,0;-.4337,1.2545,0;.8677,-.9979,0;8.0448,.9377,0;8.0449,-1.6648,0;.868,2.0137,0;6.7858,.1364,0;6.7859,-.8636,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;

Duplicates CHEMBL5187636

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187636.sdf

Formula	C₁₆H₁₄N₂O₄S
MW	330.36
InChIKey	GWSQLLHKWWQZTP-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	3
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	2.07
logP	3.193
PSA	91.93
MR	87.1122
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.47989
PM7_Total_Energy_ev	-3884.22887
PM7_Electronic_Energy_ev	-28118.80221
PM7_Dipole_Debye	4.6349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.438
PM7_LUMO_Energy_ev	-1.463
PM7_COSMO_Area_square_ang	314.53
PM7_COSMO_Volue_cubic_ang	364.63
PM7_Electron_Affinity_ev	1.463
PM7_Ionization_Energy_ev	9.438
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-5.4505
PM7_Electronigativity_ev	5.4505
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	3.725134827586207
OPENEYE_Name	1,1,3-trioxo-~{N}-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide
SMILES	c1ccc(cc1)CCNC(=O)N2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(N1C(=O)c2c(S1(=O)=O)cccc2)NCCc1ccccc1
InChI	1/C16H14N2O4S/c19-15-13-8-4-5-9-14(13)23(21,22)18(15)16(20)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)/f/h17H
InChI_3D	1S/C16H14N2O4S/c19-15-13-8-4-5-9-14(13)23(21,22)18(15)16(20)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,15,16,11,10,12,13,14,18,17,19,20,21,22,23/E:(2,3)(6,7)(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s15;s13s14;s14s16;d13;d14;;;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s18;/rC:9.7962,-.3634,0;;9.2987,.504,0;9.2988,-1.231,0;0,1.0058,0;.868,-.4979,0;8.2935,.504,0;8.2936,-1.231,0;.868,1.5137,0;1.736,-.0013,0;7.7858,-.3636,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;6.7858,-.3636,0;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;10.2962,-.3634,0;-.4327,-.2506,0;9.5493,.9367,0;9.5495,-1.6636,0;-.4337,1.2545,0;.8677,-.9979,0;8.0448,.9377,0;8.0449,-1.6648,0;.868,2.0137,0;6.7858,.1364,0;6.7859,-.8636,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;
Duplicates	CHEMBL5187636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187636.sdf