CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111771_s0_p7_t0 (12856)

Formula C₁₄H₁₈N₃O₂S

MW 292.38

InChIKey QPYCZWKAPKKWFM-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 4

Unbranched_Chain 2

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 2.57

logP 1.9843

PSA 79.27

MR 88.4727

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.55965

PM7_Total_Energy_ev -3249.7184

PM7_Electronic_Energy_ev -23353.43526

PM7_Dipole_Debye 17.71084

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.401

PM7_LUMO_Energy_ev -8.86

PM7_COSMO_Area_square_ang 288.2

PM7_COSMO_Volue_cubic_ang 336.47

PM7_Electron_Affinity_ev 8.86

PM7_Ionization_Energy_ev 12.401

PM7_Energy_Gap_ev 3.541

PM7_Global_Hardness_ev 1.7705

PM7_Global_Softness_ev 0.5648121999435188

PM7_Chemical_Potential_ev -10.6305

PM7_Electronigativity_ev 10.6305

PM7_Back_Donation_Energy_ev -0.442625

PM7_Electrophilicity_ev 31.914015885343122

OPENEYE_Name ~{N}-[(1~{R})-1-imidazol-4-ylium-4-ylindan-4-yl]ethanesulfonamide

SMILES c1cc2c(c(c1)NS(=O)(=O)CC)CCC2[C+]3C=NC=N3

Canonical_SMILES CCS(=O)(=O)Nc1cccc2c1CC[C@H]2[C@H]1N=CN=C1

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

InChI_3D 1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-8-15-9-16-14/h3-5,8-9,12,14,17H,2,6-7H2,1H3/t12-,14+/m1/s1

AuxInfo 1/0/N:13,14,1,2,3,10,11,7,8,4,5,12,6,9,16,15,17,18,19,20/E:(18,19)/CRV:14+1,20.6/rA:36cCCCCCCCCC+CCCCCNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s4s9s11;;s13;d8s9;d7s8;s6;;;s14s17d18d19;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s17;/rC:-4.6705,1.2351,0;-3.7158,.9191,0;-4.8801,2.2188,0;-2.9726,1.5967,0;-3.1824,2.5817,0;-4.1348,2.8866,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3105,3.0857,0;-1.5617,2.4121,0;-1.9711,1.492,0;-7.3544,5.5223,0;-6.403,5.2142,0;.5007,1.5426,0;1.0014,0,0;-4.5003,4.598,0;-5.1436,5.8575,0;-5.7598,3.9547,0;-5.4517,4.9061,0;-5.043,.9014,0;-3.6116,.4301,0;-5.3554,2.3738,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.939,3.4204,0;-2.6046,3.4901,0;-1.1286,2.1622,0;-1.268,2.8167,0;-2.0748,1.0029,0;-7.5084,5.0466,0;-7.2003,5.998,0;-7.8301,5.6763,0;-6.249,5.6899,0;-6.5571,4.7385,0;-4.1291,4.9329,0;

Duplicates CHEMBL111771_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111771_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111771_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111771_s0_p7_t0.sdf

Formula	C₁₄H₁₈N₃O₂S
MW	292.38
InChIKey	QPYCZWKAPKKWFM-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	4
Unbranched_Chain	2
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	2.57
logP	1.9843
PSA	79.27
MR	88.4727
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.55965
PM7_Total_Energy_ev	-3249.7184
PM7_Electronic_Energy_ev	-23353.43526
PM7_Dipole_Debye	17.71084
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.401
PM7_LUMO_Energy_ev	-8.86
PM7_COSMO_Area_square_ang	288.2
PM7_COSMO_Volue_cubic_ang	336.47
PM7_Electron_Affinity_ev	8.86
PM7_Ionization_Energy_ev	12.401
PM7_Energy_Gap_ev	3.541
PM7_Global_Hardness_ev	1.7705
PM7_Global_Softness_ev	0.5648121999435188
PM7_Chemical_Potential_ev	-10.6305
PM7_Electronigativity_ev	10.6305
PM7_Back_Donation_Energy_ev	-0.442625
PM7_Electrophilicity_ev	31.914015885343122
OPENEYE_Name	~{N}-[(1~{R})-1-imidazol-4-ylium-4-ylindan-4-yl]ethanesulfonamide
SMILES	c1cc2c(c(c1)NS(=O)(=O)CC)CCC2[C+]3C=NC=N3
Canonical_SMILES	CCS(=O)(=O)Nc1cccc2c1CC[C@H]2[C@H]1N=CN=C1
InChI	1/C14H16N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-8-15-9-16-14/h3-5,8-9,12,17H,2,6-7H2,1H3/q+1
InChI_3D	1S/C14H17N3O2S/c1-2-20(18,19)17-13-5-3-4-10-11(13)6-7-12(10)14-8-15-9-16-14/h3-5,8-9,12,14,17H,2,6-7H2,1H3/t12-,14+/m1/s1
AuxInfo	1/0/N:13,14,1,2,3,10,11,7,8,4,5,12,6,9,16,15,17,18,19,20/E:(18,19)/CRV:14+1,20.6/rA:36cCCCCCCCCC+CCCCCNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;;s7;s5;s10;s4s9s11;;s13;d8s9;d7s8;s6;;;s14s17d18d19;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s17;/rC:-4.6705,1.2351,0;-3.7158,.9191,0;-4.8801,2.2188,0;-2.9726,1.5967,0;-3.1824,2.5817,0;-4.1348,2.8866,0;;1.3131,.9519,0;-.3065,.9519,0;-2.3105,3.0857,0;-1.5617,2.4121,0;-1.9711,1.492,0;-7.3544,5.5223,0;-6.403,5.2142,0;.5007,1.5426,0;1.0014,0,0;-4.5003,4.598,0;-5.1436,5.8575,0;-5.7598,3.9547,0;-5.4517,4.9061,0;-5.043,.9014,0;-3.6116,.4301,0;-5.3554,2.3738,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.939,3.4204,0;-2.6046,3.4901,0;-1.1286,2.1622,0;-1.268,2.8167,0;-2.0748,1.0029,0;-7.5084,5.0466,0;-7.2003,5.998,0;-7.8301,5.6763,0;-6.249,5.6899,0;-6.5571,4.7385,0;-4.1291,4.9329,0;
Duplicates	CHEMBL111771_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111771_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111771_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111771_s0_p7_t0.sdf