CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111682_s0_p7_t0 (12752)

Formula C₁₂H₁₆N₃O₂S

MW 266.34

InChIKey QNXLCRUZUVZDLD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

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 2.39

logP 1.6679

PSA 79.27

MR 80.8137

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 231.18023

PM7_Total_Energy_ev -2977.27337

PM7_Electronic_Energy_ev -19850.12689

PM7_Dipole_Debye 11.72114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.567

PM7_LUMO_Energy_ev -8.625

PM7_COSMO_Area_square_ang 266.04

PM7_COSMO_Volue_cubic_ang 311.62

PM7_Electron_Affinity_ev 8.625

PM7_Ionization_Energy_ev 12.567

PM7_Energy_Gap_ev 3.942

PM7_Global_Hardness_ev 1.971

PM7_Global_Softness_ev 0.5073566717402334

PM7_Chemical_Potential_ev -10.596

PM7_Electronigativity_ev 10.596

PM7_Back_Donation_Energy_ev -0.49275

PM7_Electrophilicity_ev 28.4817899543379

OPENEYE_Name ~{N}-[3-[(1~{S})-1-imidazol-4-ylium-4-ylethyl]phenyl]methanesulfonamide

SMILES c1cc(cc(c1)NS(=O)(=O)C)C([C+]2C=NC=N2)C

Canonical_SMILES C[C@@H](c1cccc(c1)NS(=O)(=O)C)[C@@H]1C=NC=N1

InChI 1/C12H14N3O2S/c1-9(12-7-13-8-14-12)10-4-3-5-11(6-10)15-18(2,16)17/h3-9,15H,1-2H3/q+1

InChI_3D 1S/C12H15N3O2S/c1-9(12-7-13-8-14-12)10-4-3-5-11(6-10)15-18(2,16)17/h3-9,12,15H,1-2H3/t9-,12?/m0/s1

AuxInfo 1/0/N:10,11,1,2,3,4,7,8,12,5,6,9,14,13,15,16,17,18/E:(16,17)/CRV:12+1,18.6/rA:32cCCCCCCCCC+CCCNNNOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;;;s5s9s10;d8s9;d7s8;s6;;;s11s15d16d17;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s15;/rC:-4.6187,1.4368,0;-3.6661,1.1323,0;-4.8295,2.4197,0;-3.133,2.7835,0;-2.9222,1.8007,0;-4.0877,3.098,0;;1.3131,.9519,0;-.3065,.9519,0;-.949,2.2117,0;-6.3579,5.4237,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-4.4547,4.8091,0;-5.0991,6.068,0;-5.7136,4.1648,0;-5.4063,5.1164,0;-4.9891,1.1011,0;-3.5613,.6434,0;-5.3057,2.5719,0;-2.7611,3.1177,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.4246,2.3661,0;-.4734,2.0574,0;-.7947,2.6873,0;-6.5116,4.9478,0;-6.2043,5.8995,0;-6.8338,5.5773,0;-1.412,.785,0;-4.0837,5.1444,0;

Duplicates CHEMBL111682_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111682_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111682_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111682_s0_p7_t0.sdf

Formula	C₁₂H₁₆N₃O₂S
MW	266.34
InChIKey	QNXLCRUZUVZDLD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
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	2.39
logP	1.6679
PSA	79.27
MR	80.8137
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	231.18023
PM7_Total_Energy_ev	-2977.27337
PM7_Electronic_Energy_ev	-19850.12689
PM7_Dipole_Debye	11.72114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.567
PM7_LUMO_Energy_ev	-8.625
PM7_COSMO_Area_square_ang	266.04
PM7_COSMO_Volue_cubic_ang	311.62
PM7_Electron_Affinity_ev	8.625
PM7_Ionization_Energy_ev	12.567
PM7_Energy_Gap_ev	3.942
PM7_Global_Hardness_ev	1.971
PM7_Global_Softness_ev	0.5073566717402334
PM7_Chemical_Potential_ev	-10.596
PM7_Electronigativity_ev	10.596
PM7_Back_Donation_Energy_ev	-0.49275
PM7_Electrophilicity_ev	28.4817899543379
OPENEYE_Name	~{N}-[3-[(1~{S})-1-imidazol-4-ylium-4-ylethyl]phenyl]methanesulfonamide
SMILES	c1cc(cc(c1)NS(=O)(=O)C)C([C+]2C=NC=N2)C
Canonical_SMILES	C[C@@H](c1cccc(c1)NS(=O)(=O)C)[C@@H]1C=NC=N1
InChI	1/C12H14N3O2S/c1-9(12-7-13-8-14-12)10-4-3-5-11(6-10)15-18(2,16)17/h3-9,15H,1-2H3/q+1
InChI_3D	1S/C12H15N3O2S/c1-9(12-7-13-8-14-12)10-4-3-5-11(6-10)15-18(2,16)17/h3-9,12,15H,1-2H3/t9-,12?/m0/s1
AuxInfo	1/0/N:10,11,1,2,3,4,7,8,12,5,6,9,14,13,15,16,17,18/E:(16,17)/CRV:12+1,18.6/rA:32cCCCCCCCCC+CCCNNNOOSHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7;;;s5s9s10;d8s9;d7s8;s6;;;s11s15d16d17;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s15;/rC:-4.6187,1.4368,0;-3.6661,1.1323,0;-4.8295,2.4197,0;-3.133,2.7835,0;-2.9222,1.8007,0;-4.0877,3.098,0;;1.3131,.9519,0;-.3065,.9519,0;-.949,2.2117,0;-6.3579,5.4237,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-4.4547,4.8091,0;-5.0991,6.068,0;-5.7136,4.1648,0;-5.4063,5.1164,0;-4.9891,1.1011,0;-3.5613,.6434,0;-5.3057,2.5719,0;-2.7611,3.1177,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.4246,2.3661,0;-.4734,2.0574,0;-.7947,2.6873,0;-6.5116,4.9478,0;-6.2043,5.8995,0;-6.8338,5.5773,0;-1.412,.785,0;-4.0837,5.1444,0;
Duplicates	CHEMBL111682_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111682_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111682_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111682_s0_p7_t0.sdf