CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109194_p0_t0 (9854)

Formula C₁₀H₁₄N₄O₂S

MW 254.31

InChIKey PXGODCFHVWFASL-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.8427

PSA 91.83

MR 71.6914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.60837

PM7_Total_Energy_ev -2928.95015

PM7_Electronic_Energy_ev -18794.34033

PM7_Dipole_Debye 11.00492

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.922

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 265.29

PM7_COSMO_Volue_cubic_ang 280.4

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 9.922

PM7_Energy_Gap_ev 9.082

PM7_Global_Hardness_ev 4.541

PM7_Global_Softness_ev 0.22021581149526537

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -1.13525

PM7_Electrophilicity_ev 3.1881921382955296

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

SMILES c1cncc2c1NC(=NS2(=O)=O)NCC(C)C

Canonical_SMILES CC(CNC1=NS(=O)(=O)c2c(N1)ccnc2)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)/f/h12-13H

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)

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:31nCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;;s7s8s9;s2d3;d6;s4s6;s6s9;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s13;s14;/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;

Duplicates CHEMBL109194_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p0_t0.sdf

Formula	C₁₀H₁₄N₄O₂S
MW	254.31
InChIKey	PXGODCFHVWFASL-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.8427
PSA	91.83
MR	71.6914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.60837
PM7_Total_Energy_ev	-2928.95015
PM7_Electronic_Energy_ev	-18794.34033
PM7_Dipole_Debye	11.00492
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.922
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	265.29
PM7_COSMO_Volue_cubic_ang	280.4
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	9.922
PM7_Energy_Gap_ev	9.082
PM7_Global_Hardness_ev	4.541
PM7_Global_Softness_ev	0.22021581149526537
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-1.13525
PM7_Electrophilicity_ev	3.1881921382955296
OPENEYE_Name	~{N}-isobutyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-3-amine
SMILES	c1cncc2c1NC(=NS2(=O)=O)NCC(C)C
Canonical_SMILES	CC(CNC1=NS(=O)(=O)c2c(N1)ccnc2)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)/f/h12-13H
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)
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:31nCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;;s7s8s9;s2d3;d6;s4s6;s6s9;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s13;s14;/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;
Duplicates	CHEMBL109194_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109194_p0_t0.sdf