CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111554_s0_p7_t0 (12599)

Formula C₁₄H₁₈N₃O₂S

MW 292.38

InChIKey DLSPFGKICRNKLT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 1.9843

PSA 79.27

MR 88.4727

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 234.4005

PM7_Total_Energy_ev -3249.9359

PM7_Electronic_Energy_ev -23213.52692

PM7_Dipole_Debye 17.95607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.221

PM7_LUMO_Energy_ev -8.716

PM7_COSMO_Area_square_ang 286.97

PM7_COSMO_Volue_cubic_ang 331.52

PM7_Electron_Affinity_ev 8.716

PM7_Ionization_Energy_ev 12.221

PM7_Energy_Gap_ev 3.505

PM7_Global_Hardness_ev 1.7525

PM7_Global_Softness_ev 0.5706134094151213

PM7_Chemical_Potential_ev -10.4685

PM7_Electronigativity_ev 10.4685

PM7_Back_Donation_Energy_ev -0.438125

PM7_Electrophilicity_ev 31.266616904422253

OPENEYE_Name ~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]methanesulfonamide

SMILES c1cc2c(c(c1)NS(=O)(=O)C)CCCC2[C+]3C=NC=N3

Canonical_SMILES CS(=O)(=O)Nc1cccc2c1CCC[C@@H]2[C@@H]1C=NC=N1

InChI 1/C14H16N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-8-15-9-16-14/h3-4,7-9,12,17H,2,5-6H2,1H3/q+1

InChI_3D 1S/C14H17N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-8-15-9-16-14/h3-4,7-9,12,14,17H,2,5-6H2,1H3/t12-,14-/m0/s1

AuxInfo 1/0/N:14,11,1,2,10,12,3,7,8,4,5,13,6,9,16,15,17,18,19,20/E:(18,19)/CRV:14+1,20.6/rA:36cCCCCCCCCC+CCCCCNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;;d8s9;d7s8;s6;;;s14s17d18d19;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;/rC:-4.4437,.5386,0;-3.4386,.5698,0;-4.9783,1.3904,0;-2.9734,1.4612,0;-3.5069,2.3138,0;-4.5077,2.2734,0;;1.3131,.9519,0;-.3065,.9519,0;-3.0379,3.1971,0;-2.0338,3.2356,0;-1.5004,2.383,0;-1.9711,1.492,0;-7.437,3.6811,0;.5007,1.5426,0;1.0014,0,0;-5.4384,3.7554,0;-6.4749,4.7176,0;-6.4006,2.719,0;-6.4377,3.7183,0;-4.6789,.0973,0;-3.1729,.1463,0;-5.4779,1.3727,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.9696,3.6924,0;-3.5137,3.3508,0;-1.5705,3.4236,0;-2.139,3.7244,0;-1.1057,2.076,0;-1.1292,2.7181,0;-2.0416,.997,0;-7.4185,3.1815,0;-7.4556,4.1808,0;-7.9367,3.6626,0;-5.2047,4.1974,0;

Duplicates CHEMBL111554_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111554_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111554_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111554_s0_p7_t0.sdf

Formula	C₁₄H₁₈N₃O₂S
MW	292.38
InChIKey	DLSPFGKICRNKLT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	1.9843
PSA	79.27
MR	88.4727
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	234.4005
PM7_Total_Energy_ev	-3249.9359
PM7_Electronic_Energy_ev	-23213.52692
PM7_Dipole_Debye	17.95607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.221
PM7_LUMO_Energy_ev	-8.716
PM7_COSMO_Area_square_ang	286.97
PM7_COSMO_Volue_cubic_ang	331.52
PM7_Electron_Affinity_ev	8.716
PM7_Ionization_Energy_ev	12.221
PM7_Energy_Gap_ev	3.505
PM7_Global_Hardness_ev	1.7525
PM7_Global_Softness_ev	0.5706134094151213
PM7_Chemical_Potential_ev	-10.4685
PM7_Electronigativity_ev	10.4685
PM7_Back_Donation_Energy_ev	-0.438125
PM7_Electrophilicity_ev	31.266616904422253
OPENEYE_Name	~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]methanesulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)C)CCCC2[C+]3C=NC=N3
Canonical_SMILES	CS(=O)(=O)Nc1cccc2c1CCC[C@@H]2[C@@H]1C=NC=N1
InChI	1/C14H16N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-8-15-9-16-14/h3-4,7-9,12,17H,2,5-6H2,1H3/q+1
InChI_3D	1S/C14H17N3O2S/c1-20(18,19)17-13-7-3-4-10-11(13)5-2-6-12(10)14-8-15-9-16-14/h3-4,7-9,12,14,17H,2,5-6H2,1H3/t12-,14-/m0/s1
AuxInfo	1/0/N:14,11,1,2,10,12,3,7,8,4,5,13,6,9,16,15,17,18,19,20/E:(18,19)/CRV:14+1,20.6/rA:36cCCCCCCCCC+CCCCCNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;;d8s9;d7s8;s6;;;s14s17d18d19;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;/rC:-4.4437,.5386,0;-3.4386,.5698,0;-4.9783,1.3904,0;-2.9734,1.4612,0;-3.5069,2.3138,0;-4.5077,2.2734,0;;1.3131,.9519,0;-.3065,.9519,0;-3.0379,3.1971,0;-2.0338,3.2356,0;-1.5004,2.383,0;-1.9711,1.492,0;-7.437,3.6811,0;.5007,1.5426,0;1.0014,0,0;-5.4384,3.7554,0;-6.4749,4.7176,0;-6.4006,2.719,0;-6.4377,3.7183,0;-4.6789,.0973,0;-3.1729,.1463,0;-5.4779,1.3727,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.9696,3.6924,0;-3.5137,3.3508,0;-1.5705,3.4236,0;-2.139,3.7244,0;-1.1057,2.076,0;-1.1292,2.7181,0;-2.0416,.997,0;-7.4185,3.1815,0;-7.4556,4.1808,0;-7.9367,3.6626,0;-5.2047,4.1974,0;
Duplicates	CHEMBL111554_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111554_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111554_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111554_s0_p7_t0.sdf