CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186829 (2528694)

Formula C₁₅H₁₂N₂O₄S

MW 316.33

InChIKey VKXFNATZPXXXAC-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

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 1.98

logP 3.1505

PSA 91.93

MR 82.3052

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.46915

PM7_Total_Energy_ev -3734.14983

PM7_Electronic_Energy_ev -25541.21179

PM7_Dipole_Debye 4.57549

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 309.38

PM7_COSMO_Volue_cubic_ang 342.33

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -5.645

PM7_Electronigativity_ev 5.645

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 3.788162743699477

OPENEYE_Name ~{N}-benzyl-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide

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

Canonical_SMILES O=C(N1C(=O)c2c(S1(=O)=O)cccc2)NCc1ccccc1

InChI 1/C15H12N2O4S/c18-14-12-8-4-5-9-13(12)22(20,21)17(14)15(19)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)/f/h16H

InChI_3D 1S/C15H12N2O4S/c18-14-12-8-4-5-9-13(12)22(20,21)17(14)15(19)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,15,11,10,12,13,14,17,16,18,19,20,21,22/E:(2,3)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s13s14;s14s15;d13;d14;;;s12s16d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s17;/rC:8.7962,-.3635,0;;8.2987,.504,0;8.2988,-1.231,0;0,1.0058,0;.868,-.4979,0;7.2935,.5039,0;7.2936,-1.2311,0;.868,1.5137,0;1.736,-.0013,0;6.7858,-.3636,0;1.736,1.0058,0;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;9.2962,-.3635,0;-.4327,-.2506,0;8.5493,.9366,0;8.5495,-1.6637,0;-.4337,1.2545,0;.8677,-.9979,0;7.0448,.9376,0;7.0449,-1.6649,0;.868,2.0137,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;

Duplicates CHEMBL5186829

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186829.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186829.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186829.sdf

Formula	C₁₅H₁₂N₂O₄S
MW	316.33
InChIKey	VKXFNATZPXXXAC-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
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	1.98
logP	3.1505
PSA	91.93
MR	82.3052
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.46915
PM7_Total_Energy_ev	-3734.14983
PM7_Electronic_Energy_ev	-25541.21179
PM7_Dipole_Debye	4.57549
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	309.38
PM7_COSMO_Volue_cubic_ang	342.33
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-5.645
PM7_Electronigativity_ev	5.645
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	3.788162743699477
OPENEYE_Name	~{N}-benzyl-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)N2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	O=C(N1C(=O)c2c(S1(=O)=O)cccc2)NCc1ccccc1
InChI	1/C15H12N2O4S/c18-14-12-8-4-5-9-13(12)22(20,21)17(14)15(19)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)/f/h16H
InChI_3D	1S/C15H12N2O4S/c18-14-12-8-4-5-9-13(12)22(20,21)17(14)15(19)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,19)
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,15,11,10,12,13,14,17,16,18,19,20,21,22/E:(2,3)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;s11;s13s14;s14s15;d13;d14;;;s12s16d20d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s17;/rC:8.7962,-.3635,0;;8.2987,.504,0;8.2988,-1.231,0;0,1.0058,0;.868,-.4979,0;7.2935,.5039,0;7.2936,-1.2311,0;.868,1.5137,0;1.736,-.0013,0;6.7858,-.3636,0;1.736,1.0058,0;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;9.2962,-.3635,0;-.4327,-.2506,0;8.5493,.9366,0;8.5495,-1.6637,0;-.4337,1.2545,0;.8677,-.9979,0;7.0448,.9376,0;7.0449,-1.6649,0;.868,2.0137,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;
Duplicates	CHEMBL5186829
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186829.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186829.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186829.sdf