CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190125 (2532299)

Formula C₁₆H₁₄N₂O₄S

MW 330.36

InChIKey DRZVRDYXFMQLNR-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 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 2.28

logP 3.4589

PSA 91.93

MR 87.2712

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.52101

PM7_Total_Energy_ev -3884.30199

PM7_Electronic_Energy_ev -27830.76138

PM7_Dipole_Debye 4.71115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -1.446

PM7_COSMO_Area_square_ang 322.56

PM7_COSMO_Volue_cubic_ang 364.24

PM7_Electron_Affinity_ev 1.446

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 8.161

PM7_Global_Hardness_ev 4.0805

PM7_Global_Softness_ev 0.24506800637176818

PM7_Chemical_Potential_ev -5.5265

PM7_Electronigativity_ev 5.5265

PM7_Back_Donation_Energy_ev -1.020125

PM7_Electrophilicity_ev 3.742458307805416

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

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)NCc3ccccc3C

Canonical_SMILES Cc1ccccc1CNC(=O)N1C(=O)c2c(S1(=O)=O)cccc2

InChI 1/C16H14N2O4S/c1-11-6-2-3-7-12(11)10-17-16(20)18-15(19)13-8-4-5-9-14(13)23(18,21)22/h2-9H,10H2,1H3,(H,17,20)/f/h17H

InChI_3D 1S/C16H14N2O4S/c1-11-6-2-3-7-12(11)10-17-16(20)18-15(19)13-8-4-5-9-14(13)23(18,21)22/h2-9H,10H2,1H3,(H,17,20)

AuxInfo 1/1/N:15,2,3,1,4,6,7,5,8,16,10,11,9,12,13,14,18,17,19,20,21,22,23/E:(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;;s10;s11;s13s14;s14s16;d13;d14;;;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s18;/rC:;9.5461,1.3686,0;9.0486,2.2361,0;0,1.0058,0;.868,-.4979,0;9.0487,.5011,0;8.0434,2.236,0;.868,1.5137,0;1.736,-.0013,0;8.0435,.501,0;7.5357,1.3685,0;1.736,1.0058,0;2.6938,-.3126,0;5.0358,.5023,0;7.5461,-.3665,0;6.5357,1.3684,0;3.2858,.5022,0;5.5357,1.3684,0;3.0028,-1.2637,0;5.5358,-.3637,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;-.4327,-.2506,0;10.0461,1.3686,0;9.2992,2.6687,0;-.4337,1.2545,0;.8677,-.9979,0;9.2994,.0684,0;7.7947,2.6697,0;.868,2.0137,0;7.1123,-.1178,0;7.9799,-.6152,0;7.2974,-.8003,0;6.5358,.8684,0;6.5357,1.8684,0;5.2857,1.8014,0;

Duplicates CHEMBL5190125

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190125.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190125.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190125.sdf

Formula	C₁₆H₁₄N₂O₄S
MW	330.36
InChIKey	DRZVRDYXFMQLNR-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	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	2.28
logP	3.4589
PSA	91.93
MR	87.2712
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.52101
PM7_Total_Energy_ev	-3884.30199
PM7_Electronic_Energy_ev	-27830.76138
PM7_Dipole_Debye	4.71115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-1.446
PM7_COSMO_Area_square_ang	322.56
PM7_COSMO_Volue_cubic_ang	364.24
PM7_Electron_Affinity_ev	1.446
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	8.161
PM7_Global_Hardness_ev	4.0805
PM7_Global_Softness_ev	0.24506800637176818
PM7_Chemical_Potential_ev	-5.5265
PM7_Electronigativity_ev	5.5265
PM7_Back_Donation_Energy_ev	-1.020125
PM7_Electrophilicity_ev	3.742458307805416
OPENEYE_Name	~{N}-(o-tolylmethyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)NCc3ccccc3C
Canonical_SMILES	Cc1ccccc1CNC(=O)N1C(=O)c2c(S1(=O)=O)cccc2
InChI	1/C16H14N2O4S/c1-11-6-2-3-7-12(11)10-17-16(20)18-15(19)13-8-4-5-9-14(13)23(18,21)22/h2-9H,10H2,1H3,(H,17,20)/f/h17H
InChI_3D	1S/C16H14N2O4S/c1-11-6-2-3-7-12(11)10-17-16(20)18-15(19)13-8-4-5-9-14(13)23(18,21)22/h2-9H,10H2,1H3,(H,17,20)
AuxInfo	1/1/N:15,2,3,1,4,6,7,5,8,16,10,11,9,12,13,14,18,17,19,20,21,22,23/E:(21,22)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;s9;;s10;s11;s13s14;s14s16;d13;d14;;;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s18;/rC:;9.5461,1.3686,0;9.0486,2.2361,0;0,1.0058,0;.868,-.4979,0;9.0487,.5011,0;8.0434,2.236,0;.868,1.5137,0;1.736,-.0013,0;8.0435,.501,0;7.5357,1.3685,0;1.736,1.0058,0;2.6938,-.3126,0;5.0358,.5023,0;7.5461,-.3665,0;6.5357,1.3684,0;3.2858,.5022,0;5.5357,1.3684,0;3.0028,-1.2637,0;5.5358,-.3637,0;2.2871,2.2304,0;3.5598,1.8168,0;2.6938,1.3168,0;-.4327,-.2506,0;10.0461,1.3686,0;9.2992,2.6687,0;-.4337,1.2545,0;.8677,-.9979,0;9.2994,.0684,0;7.7947,2.6697,0;.868,2.0137,0;7.1123,-.1178,0;7.9799,-.6152,0;7.2974,-.8003,0;6.5358,.8684,0;6.5357,1.8684,0;5.2857,1.8014,0;
Duplicates	CHEMBL5190125
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190125.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190125.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190125.sdf