CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108613_p0_t1 (9228)

Formula C₁₀H₁₅N₄O₂S

MW 255.31

InChIKey ARQDBOVVOYEJFM-JMSSFUHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 5

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 0.92

logP 1.9082

PSA 93.08

MR 73.1751

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.9731

PM7_Total_Energy_ev -2935.44874

PM7_Electronic_Energy_ev -18884.26617

PM7_Dipole_Debye 13.21676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.026

PM7_LUMO_Energy_ev -5.744

PM7_COSMO_Area_square_ang 270.5

PM7_COSMO_Volue_cubic_ang 283.01

PM7_Electron_Affinity_ev 5.744

PM7_Ionization_Energy_ev 13.026

PM7_Energy_Gap_ev 7.282

PM7_Global_Hardness_ev 3.641

PM7_Global_Softness_ev 0.274649821477616

PM7_Chemical_Potential_ev -9.385

PM7_Electronigativity_ev 9.385

PM7_Back_Donation_Energy_ev -0.91025

PM7_Electrophilicity_ev 12.09533438615765

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

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

Canonical_SMILES CCCC/N=C1/Nc2cc[nH+]cc2S(=O)(=O)N1

InChI 1/C10H14N4O2S/c1-2-3-5-12-10-13-8-4-6-11-7-9(8)17(15,16)14-10/h4,6-7H,2-3,5H2,1H3,(H2,12,13,14)/p+1/fC10H15N4O2S/h11,13-14H/q+1

InChI_3D 1S/C10H14N4O2S/c1-2-3-5-12-10-13-8-4-6-11-7-9(8)17(15,16)14-10/h4,6-7H,2-3,5H2,1H3,(H2,12,13,14)/p+1

AuxInfo 1/1/N:7,8,9,1,10,2,3,4,5,6,12,11,13,14,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;w6s10;s2d3;s4s6;s6;;;s5s14d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.8102,1.4848,0;6.9429,.9871,0;6.0755,.4895,0;5.2081,-.0082,0;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;7.5614,1.9185,0;8.0591,1.0511,0;8.2439,1.7337,0;7.1917,.5535,0;6.694,1.4208,0;6.3243,.0558,0;5.8267,.9231,0;5.457,-.4419,0;4.9593,.4254,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.911,1.2524,0;

Duplicates CHEMBL108613_p0_t1;CHEMBL108613_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t1.sdf

Formula	C₁₀H₁₅N₄O₂S
MW	255.31
InChIKey	ARQDBOVVOYEJFM-JMSSFUHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	5
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	0.92
logP	1.9082
PSA	93.08
MR	73.1751
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.9731
PM7_Total_Energy_ev	-2935.44874
PM7_Electronic_Energy_ev	-18884.26617
PM7_Dipole_Debye	13.21676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.026
PM7_LUMO_Energy_ev	-5.744
PM7_COSMO_Area_square_ang	270.5
PM7_COSMO_Volue_cubic_ang	283.01
PM7_Electron_Affinity_ev	5.744
PM7_Ionization_Energy_ev	13.026
PM7_Energy_Gap_ev	7.282
PM7_Global_Hardness_ev	3.641
PM7_Global_Softness_ev	0.274649821477616
PM7_Chemical_Potential_ev	-9.385
PM7_Electronigativity_ev	9.385
PM7_Back_Donation_Energy_ev	-0.91025
PM7_Electrophilicity_ev	12.09533438615765
OPENEYE_Name	(~{Z})-~{N}-butyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-imine
SMILES	c1c[nH+]cc2c1NC(=NCCCC)NS2(=O)=O
Canonical_SMILES	CCCC/N=C1/Nc2cc[nH+]cc2S(=O)(=O)N1
InChI	1/C10H14N4O2S/c1-2-3-5-12-10-13-8-4-6-11-7-9(8)17(15,16)14-10/h4,6-7H,2-3,5H2,1H3,(H2,12,13,14)/p+1/fC10H15N4O2S/h11,13-14H/q+1
InChI_3D	1S/C10H14N4O2S/c1-2-3-5-12-10-13-8-4-6-11-7-9(8)17(15,16)14-10/h4,6-7H,2-3,5H2,1H3,(H2,12,13,14)/p+1
AuxInfo	1/1/N:7,8,9,1,10,2,3,4,5,6,12,11,13,14,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCNN+NNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;w6s10;s2d3;s4s6;s6;;;s5s14d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.8102,1.4848,0;6.9429,.9871,0;6.0755,.4895,0;5.2081,-.0082,0;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;7.5614,1.9185,0;8.0591,1.0511,0;8.2439,1.7337,0;7.1917,.5535,0;6.694,1.4208,0;6.3243,.0558,0;5.8267,.9231,0;5.457,-.4419,0;4.9593,.4254,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL108613_p0_t1;CHEMBL108613_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t1.sdf