CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195989_s0 (2538743)

Formula C₁₆H₁₄N₂O₄S

MW 330.36

InChIKey BXHRLCQUYVVCIE-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 1

Chiral_Centers 1

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 2.52

logP 3.7115

PSA 91.93

MR 87.1122

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.83037

PM7_Total_Energy_ev -3884.21946

PM7_Electronic_Energy_ev -28025.27506

PM7_Dipole_Debye 4.64821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -1.439

PM7_COSMO_Area_square_ang 320.39

PM7_COSMO_Volue_cubic_ang 361.51

PM7_Electron_Affinity_ev 1.439

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -5.5445

PM7_Electronigativity_ev 5.5445

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 3.7439386493727924

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

SMILES c1ccc(cc1)C(C)NC(=O)N2C(=O)c3ccccc3S2(=O)=O

Canonical_SMILES C[C@@H](c1ccccc1)NC(=O)N1C(=O)c2c(S1(=O)=O)cccc2

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

InChI_3D 1S/C16H14N2O4S/c1-11(12-7-3-2-4-8-12)17-16(20)18-15(19)13-9-5-6-10-14(13)23(18,21)22/h2-11H,1H3,(H,17,20)/t11-/m0/s1

AuxInfo 1/1/N:15,1,3,4,2,5,7,8,6,9,16,11,10,12,13,14,18,17,19,20,21,22,23/E:(3,4)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:37cCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11s15;s13s14;s14s16;d13;d14;;;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s18;/rC:9.5463,-.3635,0;;9.0488,-1.231,0;9.0487,.504,0;0,1.0058,0;.868,-.4979,0;8.0436,-1.231,0;8.0435,.504,0;.868,1.5137,0;1.736,-.0013,0;7.5358,-.3636,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;5.7859,-1.3637,0;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;10.0463,-.3634,0;-.4327,-.2506,0;9.2995,-1.6636,0;9.2993,.9367,0;-.4337,1.2545,0;.8677,-.9979,0;7.7949,-1.6648,0;7.7948,.9377,0;.868,2.0137,0;6.2859,-1.3637,0;5.2859,-1.3637,0;5.7859,-1.8637,0;5.7858,.1363,0;4.5359,-.7968,0;

Duplicates CHEMBL5195989_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195989_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195989_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195989_s0.sdf

Formula	C₁₆H₁₄N₂O₄S
MW	330.36
InChIKey	BXHRLCQUYVVCIE-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	1
Chiral_Centers	1
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	2.52
logP	3.7115
PSA	91.93
MR	87.1122
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.83037
PM7_Total_Energy_ev	-3884.21946
PM7_Electronic_Energy_ev	-28025.27506
PM7_Dipole_Debye	4.64821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-1.439
PM7_COSMO_Area_square_ang	320.39
PM7_COSMO_Volue_cubic_ang	361.51
PM7_Electron_Affinity_ev	1.439
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-5.5445
PM7_Electronigativity_ev	5.5445
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	3.7439386493727924
OPENEYE_Name	1,1,3-trioxo-~{N}-[(1~{S})-1-phenylethyl]-1,2-benzothiazole-2-carboxamide
SMILES	c1ccc(cc1)C(C)NC(=O)N2C(=O)c3ccccc3S2(=O)=O
Canonical_SMILES	C[C@@H](c1ccccc1)NC(=O)N1C(=O)c2c(S1(=O)=O)cccc2
InChI	1/C16H14N2O4S/c1-11(12-7-3-2-4-8-12)17-16(20)18-15(19)13-9-5-6-10-14(13)23(18,21)22/h2-11H,1H3,(H,17,20)/f/h17H
InChI_3D	1S/C16H14N2O4S/c1-11(12-7-3-2-4-8-12)17-16(20)18-15(19)13-9-5-6-10-14(13)23(18,21)22/h2-11H,1H3,(H,17,20)/t11-/m0/s1
AuxInfo	1/1/N:15,1,3,4,2,5,7,8,6,9,16,11,10,12,13,14,18,17,19,20,21,22,23/E:(3,4)(7,8)(21,22)/F:m/E:m/CRV:23.6/rA:37cCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;s11s15;s13s14;s14s16;d13;d14;;;s12s17d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s18;/rC:9.5463,-.3635,0;;9.0488,-1.231,0;9.0487,.504,0;0,1.0058,0;.868,-.4979,0;8.0436,-1.231,0;8.0435,.504,0;.868,1.5137,0;1.736,-.0013,0;7.5358,-.3636,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;5.7859,-1.3637,0;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;10.0463,-.3634,0;-.4327,-.2506,0;9.2995,-1.6636,0;9.2993,.9367,0;-.4337,1.2545,0;.8677,-.9979,0;7.7949,-1.6648,0;7.7948,.9377,0;.868,2.0137,0;6.2859,-1.3637,0;5.2859,-1.3637,0;5.7859,-1.8637,0;5.7858,.1363,0;4.5359,-.7968,0;
Duplicates	CHEMBL5195989_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195989_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195989_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195989_s0.sdf