CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107597_p7 (8112)

Formula C₁₀H₁₅N₅O₃S

MW 285.32

InChIKey WNNWCYHTNAVTPP-PBJHWYSCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 0.0051

PSA 106.75

MR 79.3308

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 355.40783

PM7_Total_Energy_ev -3405.69102

PM7_Electronic_Energy_ev -23139.21788

PM7_Dipole_Debye 12.66628

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -16.742

PM7_LUMO_Energy_ev -8.607

PM7_COSMO_Area_square_ang 281.1

PM7_COSMO_Volue_cubic_ang 303.44

PM7_Electron_Affinity_ev 8.607

PM7_Ionization_Energy_ev 16.742

PM7_Energy_Gap_ev 8.135

PM7_Global_Hardness_ev 4.0675

PM7_Global_Softness_ev 0.24585125998770743

PM7_Chemical_Potential_ev -12.6745

PM7_Electronigativity_ev 12.6745

PM7_Back_Donation_Energy_ev -1.016875

PM7_Electrophilicity_ev 19.74713586355255

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

SMILES c1c[nH+]cc2c1NC(=NS2(=O)=O)N[NH+]3CCOCC3

Canonical_SMILES O=S1(=O)N=C(N[NH+]2CCOCC2)Nc2c1c[nH+]cc2

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)/p+2/fC10H15N5O3S/h11-13,15H/q+2

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)/p+2

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:34nCCCCCCCCCCN+NNN+NOOOSHHHHHHHHHHHHHHH/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;s11;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;6.5006,1.1319,0;6.1964,-.5763,0;7.4902,.9556,0;7.186,-.7525,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;5.8587,.365,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;7.8379,.0126,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;6.0675,1.3818,0;6.6719,1.6016,0;6.195,-1.0763,0;5.7036,-.6613,0;7.4901,1.4556,0;7.9824,1.0435,0;7.6176,-1.0049,0;7.0133,-1.2217,0;2.6012,-1.0032,0;4.3394,-1.0059,0;-.4338,1.2544,0;5.5376,.7483,0;

Duplicates CHEMBL107597_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p7.sdf

Formula	C₁₀H₁₅N₅O₃S
MW	285.32
InChIKey	WNNWCYHTNAVTPP-PBJHWYSCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	0.0051
PSA	106.75
MR	79.3308
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	355.40783
PM7_Total_Energy_ev	-3405.69102
PM7_Electronic_Energy_ev	-23139.21788
PM7_Dipole_Debye	12.66628
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-16.742
PM7_LUMO_Energy_ev	-8.607
PM7_COSMO_Area_square_ang	281.1
PM7_COSMO_Volue_cubic_ang	303.44
PM7_Electron_Affinity_ev	8.607
PM7_Ionization_Energy_ev	16.742
PM7_Energy_Gap_ev	8.135
PM7_Global_Hardness_ev	4.0675
PM7_Global_Softness_ev	0.24585125998770743
PM7_Chemical_Potential_ev	-12.6745
PM7_Electronigativity_ev	12.6745
PM7_Back_Donation_Energy_ev	-1.016875
PM7_Electrophilicity_ev	19.74713586355255
OPENEYE_Name	~{N}-(1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-7-ium-3-yl)morpholin-4-ium-4-amine
SMILES	c1c[nH+]cc2c1NC(=NS2(=O)=O)N[NH+]3CCOCC3
Canonical_SMILES	O=S1(=O)N=C(N[NH+]2CCOCC2)Nc2c1c[nH+]cc2
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)/p+2/fC10H15N5O3S/h11-13,15H/q+2
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)/p+2
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:34nCCCCCCCCCCN+NNN+NOOOSHHHHHHHHHHHHHHH/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;s11;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;6.5006,1.1319,0;6.1964,-.5763,0;7.4902,.9556,0;7.186,-.7525,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;5.8587,.365,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;7.8379,.0126,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;6.0675,1.3818,0;6.6719,1.6016,0;6.195,-1.0763,0;5.7036,-.6613,0;7.4901,1.4556,0;7.9824,1.0435,0;7.6176,-1.0049,0;7.0133,-1.2217,0;2.6012,-1.0032,0;4.3394,-1.0059,0;-.4338,1.2544,0;5.5376,.7483,0;
Duplicates	CHEMBL107597_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107597_p7.sdf