CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111537_s0_p7_t0 (12577)

Formula C₁₆H₂₂N₃O₂S

MW 320.43

InChIKey WJKQFXVASPBXQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

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 3.6

logP 2.7629

PSA 79.27

MR 98.0867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 220.34921

PM7_Total_Energy_ev -3550.00852

PM7_Electronic_Energy_ev -27438.17191

PM7_Dipole_Debye 14.19551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.387

PM7_LUMO_Energy_ev -8.539

PM7_COSMO_Area_square_ang 317.51

PM7_COSMO_Volue_cubic_ang 377.08

PM7_Electron_Affinity_ev 8.539

PM7_Ionization_Energy_ev 12.387

PM7_Energy_Gap_ev 3.848

PM7_Global_Hardness_ev 1.924

PM7_Global_Softness_ev 0.5197505197505198

PM7_Chemical_Potential_ev -10.463

PM7_Electronigativity_ev 10.463

PM7_Back_Donation_Energy_ev -0.481

PM7_Electrophilicity_ev 28.449680093555095

OPENEYE_Name ~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]propane-2-sulfonamide

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

Canonical_SMILES CC(S(=O)(=O)Nc1cccc2c1CCC[C@@H]2[C@@H]1N=CN=C1)C

InChI 1/C16H20N3O2S/c1-11(2)22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-9-17-10-18-16/h4-5,8-11,14,19H,3,6-7H2,1-2H3/q+1

InChI_3D 1S/C16H21N3O2S/c1-11(2)22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-9-17-10-18-16/h4-5,8-11,14,16,19H,3,6-7H2,1-2H3/t14-,16+/m0/s1

AuxInfo 1/0/N:14,15,11,1,2,10,12,3,7,8,16,4,5,13,6,9,18,17,19,20,21,22/E:(1,2)(20,21)/CRV:16+1,22.6/rA:42cCCCCCCCCC+CCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;;;s14s15;d8s9;d7s8;s6;;;s16s19d20d21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;/rC:-.0274,3.2935,0;-.4974,2.4046,0;-.5574,4.1482,0;-1.5026,2.3787,0;-2.0337,3.2328,0;-1.5574,4.1139,0;;1.3131,.9519,0;-.3065,.9519,0;-3.0332,3.2,0;-3.5094,2.3151,0;-2.9783,1.4611,0;-1.9711,1.492,0;-.6658,7.6075,0;-.2574,6.2535,0;-1.1386,6.7263,0;.5007,1.5426,0;1.0014,0,0;-2.0841,4.9639,0;-.7302,5.3723,0;-2.4925,6.3179,0;-1.6113,5.8451,0;.4723,3.3107,0;-.2339,1.9796,0;-.3218,4.5892,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.5081,3.3564,0;-2.9621,3.6949,0;-3.882,1.9817,0;-3.9021,2.6245,0;-2.876,.9716,0;-3.4424,1.2751,0;-2.0416,.997,0;-.2252,7.3711,0;-1.1064,7.8439,0;-.4294,8.0481,0;-.4938,5.8129,0;-.021,6.6941,0;.1832,6.0171,0;-1.5792,6.9627,0;-2.5839,4.9483,0;

Duplicates CHEMBL111537_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111537_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111537_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111537_s0_p7_t0.sdf

Formula	C₁₆H₂₂N₃O₂S
MW	320.43
InChIKey	WJKQFXVASPBXQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
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	3.6
logP	2.7629
PSA	79.27
MR	98.0867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	220.34921
PM7_Total_Energy_ev	-3550.00852
PM7_Electronic_Energy_ev	-27438.17191
PM7_Dipole_Debye	14.19551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.387
PM7_LUMO_Energy_ev	-8.539
PM7_COSMO_Area_square_ang	317.51
PM7_COSMO_Volue_cubic_ang	377.08
PM7_Electron_Affinity_ev	8.539
PM7_Ionization_Energy_ev	12.387
PM7_Energy_Gap_ev	3.848
PM7_Global_Hardness_ev	1.924
PM7_Global_Softness_ev	0.5197505197505198
PM7_Chemical_Potential_ev	-10.463
PM7_Electronigativity_ev	10.463
PM7_Back_Donation_Energy_ev	-0.481
PM7_Electrophilicity_ev	28.449680093555095
OPENEYE_Name	~{N}-[(1~{S})-1-imidazol-4-ylium-4-yltetralin-5-yl]propane-2-sulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)C(C)C)CCCC2[C+]3C=NC=N3
Canonical_SMILES	CC(S(=O)(=O)Nc1cccc2c1CCC[C@@H]2[C@@H]1N=CN=C1)C
InChI	1/C16H20N3O2S/c1-11(2)22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-9-17-10-18-16/h4-5,8-11,14,19H,3,6-7H2,1-2H3/q+1
InChI_3D	1S/C16H21N3O2S/c1-11(2)22(20,21)19-15-8-4-5-12-13(15)6-3-7-14(12)16-9-17-10-18-16/h4-5,8-11,14,16,19H,3,6-7H2,1-2H3/t14-,16+/m0/s1
AuxInfo	1/0/N:14,15,11,1,2,10,12,3,7,8,16,4,5,13,6,9,18,17,19,20,21,22/E:(1,2)(20,21)/CRV:16+1,22.6/rA:42cCCCCCCCCC+CCCCCCCNNNOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s11;s4s9s12;;;s14s15;d8s9;d7s8;s6;;;s16s19d20d21;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;/rC:-.0274,3.2935,0;-.4974,2.4046,0;-.5574,4.1482,0;-1.5026,2.3787,0;-2.0337,3.2328,0;-1.5574,4.1139,0;;1.3131,.9519,0;-.3065,.9519,0;-3.0332,3.2,0;-3.5094,2.3151,0;-2.9783,1.4611,0;-1.9711,1.492,0;-.6658,7.6075,0;-.2574,6.2535,0;-1.1386,6.7263,0;.5007,1.5426,0;1.0014,0,0;-2.0841,4.9639,0;-.7302,5.3723,0;-2.4925,6.3179,0;-1.6113,5.8451,0;.4723,3.3107,0;-.2339,1.9796,0;-.3218,4.5892,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.5081,3.3564,0;-2.9621,3.6949,0;-3.882,1.9817,0;-3.9021,2.6245,0;-2.876,.9716,0;-3.4424,1.2751,0;-2.0416,.997,0;-.2252,7.3711,0;-1.1064,7.8439,0;-.4294,8.0481,0;-.4938,5.8129,0;-.021,6.6941,0;.1832,6.0171,0;-1.5792,6.9627,0;-2.5839,4.9483,0;
Duplicates	CHEMBL111537_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111537_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111537_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111537_s0_p7_t0.sdf