CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107597_p0 (8111)

Formula C₁₀H₁₃N₅O₃S

MW 283.3

InChIKey WNNWCYHTNAVTPP-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.3718

PSA 104.3

MR 77.4734

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.63111

PM7_Total_Energy_ev -3395.07741

PM7_Electronic_Energy_ev -22398.265

PM7_Dipole_Debye 10.77384

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 275.3

PM7_COSMO_Volue_cubic_ang 296.7

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -5.4225

PM7_Electronigativity_ev 5.4225

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 3.236489405613649

OPENEYE_Name ~{N}-(1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)morpholin-4-amine

SMILES c1cncc2c1NC(=NS2(=O)=O)NN3CCOCC3

Canonical_SMILES O=S1(=O)N=C(NN2CCOCC2)Nc2c1cncc2

InChI 1/C10H13N5O3S/c16-19(17)9-7-11-2-1-8(9)12-10(14-19)13-15-3-5-18-6-4-15/h1-2,7H,3-6H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C10H13N5O3S/c16-19(17)9-7-11-2-1-8(9)12-10(14-19)13-15-3-5-18-6-4-15/h1-2,7H,3-6H2,(H2,12,13,14)

AuxInfo 1/1/N:1,2,7,8,9,10,3,4,5,6,11,13,15,12,14,16,17,18,19/E:(3,4)(5,6)(16,17)/F:m/E:m/CRV:19.6/rA:32nCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7;s8;s2d3;d6;s4s6;s7s8;s6s14;;;s9s10;s5s12d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2079,.9918,0;6.0714,-.5131,0;6.0798,1.4921,0;6.9433,-.0128,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;5.2081,-.0082,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;6.9519,.9923,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.7154,.9053,0;5.0377,1.4619,0;6.3914,-.8973,0;5.7482,-.8946,0;5.7587,1.8753,0;6.4007,1.8755,0;7.4362,.0708,0;7.1121,-.4834,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL107597_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p0.sdf

Formula	C₁₀H₁₃N₅O₃S
MW	283.3
InChIKey	WNNWCYHTNAVTPP-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.3718
PSA	104.3
MR	77.4734
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.63111
PM7_Total_Energy_ev	-3395.07741
PM7_Electronic_Energy_ev	-22398.265
PM7_Dipole_Debye	10.77384
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	275.3
PM7_COSMO_Volue_cubic_ang	296.7
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-5.4225
PM7_Electronigativity_ev	5.4225
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	3.236489405613649
OPENEYE_Name	~{N}-(1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-3-yl)morpholin-4-amine
SMILES	c1cncc2c1NC(=NS2(=O)=O)NN3CCOCC3
Canonical_SMILES	O=S1(=O)N=C(NN2CCOCC2)Nc2c1cncc2
InChI	1/C10H13N5O3S/c16-19(17)9-7-11-2-1-8(9)12-10(14-19)13-15-3-5-18-6-4-15/h1-2,7H,3-6H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C10H13N5O3S/c16-19(17)9-7-11-2-1-8(9)12-10(14-19)13-15-3-5-18-6-4-15/h1-2,7H,3-6H2,(H2,12,13,14)
AuxInfo	1/1/N:1,2,7,8,9,10,3,4,5,6,11,13,15,12,14,16,17,18,19/E:(3,4)(5,6)(16,17)/F:m/E:m/CRV:19.6/rA:32nCCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7;s8;s2d3;d6;s4s6;s7s8;s6s14;;;s9s10;s5s12d16d17;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s13;s15;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2079,.9918,0;6.0714,-.5131,0;6.0798,1.4921,0;6.9433,-.0128,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;5.2081,-.0082,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;6.9519,.9923,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.7154,.9053,0;5.0377,1.4619,0;6.3914,-.8973,0;5.7482,-.8946,0;5.7587,1.8753,0;6.4007,1.8755,0;7.4362,.0708,0;7.1121,-.4834,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL107597_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p0.sdf