CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108613_p7_t0 (9229)

Formula C₁₀H₁₅N₄O₂S

MW 255.31

InChIKey ARQDBOVVOYEJFM-NORHPBDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.4059

PSA 93.08

MR 72.5861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.84455

PM7_Total_Energy_ev -2935.53977

PM7_Electronic_Energy_ev -18904.01299

PM7_Dipole_Debye 14.78659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.003

PM7_LUMO_Energy_ev -5.718

PM7_COSMO_Area_square_ang 270.24

PM7_COSMO_Volue_cubic_ang 282.96

PM7_Electron_Affinity_ev 5.718

PM7_Ionization_Energy_ev 13.003

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -9.3605

PM7_Electronigativity_ev 9.3605

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 12.027310947151681

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

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

Canonical_SMILES CCCCNC1=NS(=O)(=O)c2c(N1)cc[nH+]c2

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/h11-13H/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:7,8,9,1,10,2,3,4,5,6,11,14,13,12,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;s2d3;d6;s4s6;s6s10;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s11;/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;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;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;8.0591,1.0511,0;7.5614,1.9185,0;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;2.6012,-1.0032,0;4.3394,-1.0059,0;-.4338,1.2544,0;

Duplicates CHEMBL108613_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p7_t0.sdf

Formula	C₁₀H₁₅N₄O₂S
MW	255.31
InChIKey	ARQDBOVVOYEJFM-NORHPBDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.4059
PSA	93.08
MR	72.5861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.84455
PM7_Total_Energy_ev	-2935.53977
PM7_Electronic_Energy_ev	-18904.01299
PM7_Dipole_Debye	14.78659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.003
PM7_LUMO_Energy_ev	-5.718
PM7_COSMO_Area_square_ang	270.24
PM7_COSMO_Volue_cubic_ang	282.96
PM7_Electron_Affinity_ev	5.718
PM7_Ionization_Energy_ev	13.003
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-9.3605
PM7_Electronigativity_ev	9.3605
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	12.027310947151681
OPENEYE_Name	~{N}-butyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-amine
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)NCCCC
Canonical_SMILES	CCCCNC1=NS(=O)(=O)c2c(N1)cc[nH+]c2
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/h11-13H/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:7,8,9,1,10,2,3,4,5,6,11,14,13,12,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;s2d3;d6;s4s6;s6s10;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s11;/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;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;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;8.0591,1.0511,0;7.5614,1.9185,0;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;2.6012,-1.0032,0;4.3394,-1.0059,0;-.4338,1.2544,0;
Duplicates	CHEMBL108613_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p7_t0.sdf