CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108761_p0_t1 (9383)

Formula C₁₁H₁₅N₄O₂S

MW 267.33

InChIKey PRIJCYYJDNTJSG-IZPGZXDONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.0507

PSA 93.08

MR 75.8681

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.49343

PM7_Total_Energy_ev -3058.23409

PM7_Electronic_Energy_ev -20678.95493

PM7_Dipole_Debye 13.4654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.918

PM7_LUMO_Energy_ev -5.703

PM7_COSMO_Area_square_ang 269.23

PM7_COSMO_Volue_cubic_ang 291.95

PM7_Electron_Affinity_ev 5.703

PM7_Ionization_Energy_ev 12.918

PM7_Energy_Gap_ev 7.215

PM7_Global_Hardness_ev 3.6075

PM7_Global_Softness_ev 0.2772002772002772

PM7_Chemical_Potential_ev -9.3105

PM7_Electronigativity_ev 9.3105

PM7_Back_Donation_Energy_ev -0.901875

PM7_Electrophilicity_ev 12.014609875259875

OPENEYE_Name (~{Z})-~{N}-cyclopentyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-imine

SMILES c1c[nH+]cc2c1NC(=NC3CCCC3)NS2(=O)=O

Canonical_SMILES O=S1(=O)N/C(=NC2CCCC2)/Nc2c1c[nH+]cc2

InChI 1/C11H14N4O2S/c16-18(17)10-7-12-6-5-9(10)14-11(15-18)13-8-3-1-2-4-8/h5-8H,1-4H2,(H2,13,14,15)/p+1/fC11H15N4O2S/h12,14-15H/q+1

InChI_3D 1S/C11H14N4O2S/c16-18(17)10-7-12-6-5-9(10)14-11(15-18)13-8-3-1-2-4-8/h5-8H,1-4H2,(H2,13,14,15)/p+1

AuxInfo 1/1/N:7,8,9,10,1,2,3,11,4,5,6,13,12,14,15,16,17,18/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:18.6/rA:33nCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s7;s8;s9s10;w6s11;s2d3;s4s6;s6;;;s5s15d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.2572,-.4478,0;7.4697,.531,0;6.2611,-.5504,0;6.6011,1.0354,0;5.8587,.365,0;4.3408,-.5059,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.7543,-.5018,0;7.2558,-.9478,0;7.6745,.9872,0;7.9447,.3748,0;6.3636,-1.0398,0;5.785,-.7031,0;6.2295,1.3699,0;6.8954,1.4395,0;5.565,.7697,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL108761_p0_t1;CHEMBL108761_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108761_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108761_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108761_p0_t1.sdf

Formula	C₁₁H₁₅N₄O₂S
MW	267.33
InChIKey	PRIJCYYJDNTJSG-IZPGZXDONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.0507
PSA	93.08
MR	75.8681
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.49343
PM7_Total_Energy_ev	-3058.23409
PM7_Electronic_Energy_ev	-20678.95493
PM7_Dipole_Debye	13.4654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.918
PM7_LUMO_Energy_ev	-5.703
PM7_COSMO_Area_square_ang	269.23
PM7_COSMO_Volue_cubic_ang	291.95
PM7_Electron_Affinity_ev	5.703
PM7_Ionization_Energy_ev	12.918
PM7_Energy_Gap_ev	7.215
PM7_Global_Hardness_ev	3.6075
PM7_Global_Softness_ev	0.2772002772002772
PM7_Chemical_Potential_ev	-9.3105
PM7_Electronigativity_ev	9.3105
PM7_Back_Donation_Energy_ev	-0.901875
PM7_Electrophilicity_ev	12.014609875259875
OPENEYE_Name	(~{Z})-~{N}-cyclopentyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-imine
SMILES	c1c[nH+]cc2c1NC(=NC3CCCC3)NS2(=O)=O
Canonical_SMILES	O=S1(=O)N/C(=NC2CCCC2)/Nc2c1c[nH+]cc2
InChI	1/C11H14N4O2S/c16-18(17)10-7-12-6-5-9(10)14-11(15-18)13-8-3-1-2-4-8/h5-8H,1-4H2,(H2,13,14,15)/p+1/fC11H15N4O2S/h12,14-15H/q+1
InChI_3D	1S/C11H14N4O2S/c16-18(17)10-7-12-6-5-9(10)14-11(15-18)13-8-3-1-2-4-8/h5-8H,1-4H2,(H2,13,14,15)/p+1
AuxInfo	1/1/N:7,8,9,10,1,2,3,11,4,5,6,13,12,14,15,16,17,18/E:(1,2)(3,4)(16,17)/F:m/E:m/CRV:18.6/rA:33nCCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s7;s8;s9s10;w6s11;s2d3;s4s6;s6;;;s5s15d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s14;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.2572,-.4478,0;7.4697,.531,0;6.2611,-.5504,0;6.6011,1.0354,0;5.8587,.365,0;4.3408,-.5059,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;7.7543,-.5018,0;7.2558,-.9478,0;7.6745,.9872,0;7.9447,.3748,0;6.3636,-1.0398,0;5.785,-.7031,0;6.2295,1.3699,0;6.8954,1.4395,0;5.565,.7697,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL108761_p0_t1;CHEMBL108761_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108761_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108761_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108761_p0_t1.sdf