CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109194_p7_t0 (9856)

Formula C₁₀H₁₅N₄O₂S

MW 255.31

InChIKey PXGODCFHVWFASL-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 3

Unbranched_Chain 2

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 1.95

logP 1.2618

PSA 93.08

MR 72.5861

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.86668

PM7_Total_Energy_ev -2935.57337

PM7_Electronic_Energy_ev -19117.8831

PM7_Dipole_Debye 14.62187

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.957

PM7_LUMO_Energy_ev -5.697

PM7_COSMO_Area_square_ang 266.99

PM7_COSMO_Volue_cubic_ang 282.21

PM7_Electron_Affinity_ev 5.697

PM7_Ionization_Energy_ev 12.957

PM7_Energy_Gap_ev 7.26

PM7_Global_Hardness_ev 3.63

PM7_Global_Softness_ev 0.27548209366391185

PM7_Chemical_Potential_ev -9.327

PM7_Electronigativity_ev 9.327

PM7_Back_Donation_Energy_ev -0.9075

PM7_Electrophilicity_ev 11.982497107438016

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

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

Canonical_SMILES CC(CNC1=NS(=O)(=O)c2c(N1)cc[nH+]c2)C

InChI 1/C10H14N4O2S/c1-7(2)5-12-10-13-8-3-4-11-6-9(8)17(15,16)14-10/h3-4,6-7H,5H2,1-2H3,(H2,12,13,14)/p+1/fC10H15N4O2S/h11-13H/q+1

InChI_3D 1S/C10H14N4O2S/c1-7(2)5-12-10-13-8-3-4-11-6-9(8)17(15,16)14-10/h3-4,6-7H,5H2,1-2H3,(H2,12,13,14)/p+1

AuxInfo 1/1/N:7,8,1,2,9,3,10,4,5,6,11,14,13,12,15,16,17/E:(1,2)(15,16)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;;s7s8s9;s2d3;d6;s4s6;s6s9;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;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;5.3354,-2.5086,0;4.3328,-3.5059,0;4.3381,-1.5059,0;4.3354,-2.5059,0;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;5.3341,-3.0086,0;5.3368,-2.0086,0;5.8354,-2.5099,0;4.8328,-3.5072,0;3.8328,-3.5046,0;4.3314,-4.0059,0;3.8381,-1.5046,0;4.8381,-1.5072,0;3.8354,-2.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;-.4338,1.2544,0;

Duplicates CHEMBL109194_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p7_t0.sdf

Formula	C₁₀H₁₅N₄O₂S
MW	255.31
InChIKey	PXGODCFHVWFASL-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	3
Unbranched_Chain	2
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	1.95
logP	1.2618
PSA	93.08
MR	72.5861
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.86668
PM7_Total_Energy_ev	-2935.57337
PM7_Electronic_Energy_ev	-19117.8831
PM7_Dipole_Debye	14.62187
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.957
PM7_LUMO_Energy_ev	-5.697
PM7_COSMO_Area_square_ang	266.99
PM7_COSMO_Volue_cubic_ang	282.21
PM7_Electron_Affinity_ev	5.697
PM7_Ionization_Energy_ev	12.957
PM7_Energy_Gap_ev	7.26
PM7_Global_Hardness_ev	3.63
PM7_Global_Softness_ev	0.27548209366391185
PM7_Chemical_Potential_ev	-9.327
PM7_Electronigativity_ev	9.327
PM7_Back_Donation_Energy_ev	-0.9075
PM7_Electrophilicity_ev	11.982497107438016
OPENEYE_Name	~{N}-isobutyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-amine
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)NCC(C)C
Canonical_SMILES	CC(CNC1=NS(=O)(=O)c2c(N1)cc[nH+]c2)C
InChI	1/C10H14N4O2S/c1-7(2)5-12-10-13-8-3-4-11-6-9(8)17(15,16)14-10/h3-4,6-7H,5H2,1-2H3,(H2,12,13,14)/p+1/fC10H15N4O2S/h11-13H/q+1
InChI_3D	1S/C10H14N4O2S/c1-7(2)5-12-10-13-8-3-4-11-6-9(8)17(15,16)14-10/h3-4,6-7H,5H2,1-2H3,(H2,12,13,14)/p+1
AuxInfo	1/1/N:7,8,1,2,9,3,10,4,5,6,11,14,13,12,15,16,17/E:(1,2)(15,16)/F:m/E:m/CRV:17.6/rA:32nCCCCCCCCCCN+NNNOOSHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;;s7s8s9;s2d3;d6;s4s6;s6s9;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;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;5.3354,-2.5086,0;4.3328,-3.5059,0;4.3381,-1.5059,0;4.3354,-2.5059,0;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;5.3341,-3.0086,0;5.3368,-2.0086,0;5.8354,-2.5099,0;4.8328,-3.5072,0;3.8328,-3.5046,0;4.3314,-4.0059,0;3.8381,-1.5046,0;4.8381,-1.5072,0;3.8354,-2.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;-.4338,1.2544,0;
Duplicates	CHEMBL109194_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p7_t0.sdf