CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190194 (2532369)

Formula C₁₅H₁₈N₂O₄S

MW 322.38

InChIKey VBEGDHOSWUSCJT-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

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 2.55

logP 3.5306

PSA 91.93

MR 84.5462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.58707

PM7_Total_Energy_ev -3816.23075

PM7_Electronic_Energy_ev -27859.31455

PM7_Dipole_Debye 4.45791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.794

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 317.14

PM7_COSMO_Volue_cubic_ang 362.23

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 9.794

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -5.6235

PM7_Electronigativity_ev 5.6235

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 3.79136221676058

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

SMILES c1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)NCC3CCCCC3

Canonical_SMILES O=C(N1C(=O)c2c(S1(=O)=O)cccc2)NCC1CCCCC1

InChI 1/C15H18N2O4S/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/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,19)/f/h16H

InChI_3D 1S/C15H18N2O4S/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/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,19)

AuxInfo 1/1/N:9,10,11,1,2,12,13,3,4,15,14,5,6,7,8,17,16,18,19,20,21,22/E:(2,3)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s10;s11;s12s13;s14;s7s8;s8s15;d7;d8;;;s6s16d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;9.0733,.9318,0;8.1339,1.2747,0;9.2518,-.0522,0;7.3651,.627,0;8.4831,-.6999,0;7.5358,-.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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.5733,.9333,0;9.1596,1.4243,0;8.3838,1.7077,0;7.7505,1.5956,0;9.5031,-.4844,0;9.721,.1207,0;7.1151,1.06,0;6.895,.4569,0;8.2357,-1.1344,0;8.8674,-1.0197,0;7.451,-.8563,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;

Duplicates CHEMBL5190194

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190194.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190194.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190194.sdf

Formula	C₁₅H₁₈N₂O₄S
MW	322.38
InChIKey	VBEGDHOSWUSCJT-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
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	2.55
logP	3.5306
PSA	91.93
MR	84.5462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.58707
PM7_Total_Energy_ev	-3816.23075
PM7_Electronic_Energy_ev	-27859.31455
PM7_Dipole_Debye	4.45791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.794
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	317.14
PM7_COSMO_Volue_cubic_ang	362.23
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	9.794
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-5.6235
PM7_Electronigativity_ev	5.6235
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	3.79136221676058
OPENEYE_Name	~{N}-(cyclohexylmethyl)-1,1,3-trioxo-1,2-benzothiazole-2-carboxamide
SMILES	c1ccc2c(c1)C(=O)N(S2(=O)=O)C(=O)NCC3CCCCC3
Canonical_SMILES	O=C(N1C(=O)c2c(S1(=O)=O)cccc2)NCC1CCCCC1
InChI	1/C15H18N2O4S/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/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,19)/f/h16H
InChI_3D	1S/C15H18N2O4S/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/h4-5,8-9,11H,1-3,6-7,10H2,(H,16,19)
AuxInfo	1/1/N:9,10,11,1,2,12,13,3,4,15,14,5,6,7,8,17,16,18,19,20,21,22/E:(2,3)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:40nCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s9;s9;s10;s11;s12s13;s14;s7s8;s8s15;d7;d8;;;s6s16d20d21;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s17;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;4.2858,.5023,0;9.0733,.9318,0;8.1339,1.2747,0;9.2518,-.0522,0;7.3651,.627,0;8.4831,-.6999,0;7.5358,-.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;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.5733,.9333,0;9.1596,1.4243,0;8.3838,1.7077,0;7.7505,1.5956,0;9.5031,-.4844,0;9.721,.1207,0;7.1151,1.06,0;6.895,.4569,0;8.2357,-1.1344,0;8.8674,-1.0197,0;7.451,-.8563,0;5.7858,.1363,0;5.7859,-.8637,0;4.5359,-.7968,0;
Duplicates	CHEMBL5190194
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190194.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190194.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190194.sdf