CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43411_p7_t0 (13234)

Formula C₁₀H₁₆N₃O₅S₃

MW 354.43

InChIKey JWGVKMKDRPFFRV-VTPIGCBENA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.7764

PSA 179.41

MR 82.6665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.48716

PM7_Total_Energy_ev -4001.44731

PM7_Electronic_Energy_ev -27619.27042

PM7_Dipole_Debye 15.63689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.201

PM7_LUMO_Energy_ev -4.781

PM7_COSMO_Area_square_ang 325.9

PM7_COSMO_Volue_cubic_ang 364.69

PM7_Electron_Affinity_ev 4.781

PM7_Ionization_Energy_ev 12.201

PM7_Energy_Gap_ev 7.42

PM7_Global_Hardness_ev 3.71

PM7_Global_Softness_ev 0.2695417789757412

PM7_Chemical_Potential_ev -8.491

PM7_Electronigativity_ev 8.491

PM7_Back_Donation_Energy_ev -0.9275

PM7_Electrophilicity_ev 9.716587735849057

OPENEYE_Name [(2~{S})-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-thieno[3,2-e]thiazin-4-yl]ammonium

SMILES c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(C=C2[NH3+])CCCOC

Canonical_SMILES COCCCN1C=C([NH3+])c2c(S1(=O)=O)sc(c2)S(=O)(=O)N

InChI 1/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)/p+1/fC10H16N3O5S3/h11H,12H2/q+1

InChI_3D 1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)/p+1

AuxInfo 1/1/N:7,8,9,10,1,5,2,6,4,3,12,13,11,16,17,14,15,18,19,21,20/E:(14,15)(16,17)/F:m/E:m/CRV:20.6,21.6/rA:37cCCCCCCCCCCNN+NOOOOOSSSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2d5;;;s8;s8;s5s9;s6;;;;;;s7s10;s3s4;s3s11d14d15;s4s13d16d17;s1;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s12;/rC:2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;;.868,-.4979,0;-4.3374,3.4932,0;-1.735,2.0008,0;-.8675,1.5033,0;-2.6024,2.4982,0;0,1.0058,0;.8674,-1.4979,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.4699,2.9957,0;2.6938,1.3168,0;.868,1.5137,0;4.2858,.5023,0;2.8483,-.7881,0;-.4327,-.2506,0;-4.5861,3.0594,0;-4.0886,3.9269,0;-4.7711,3.7419,0;-1.9837,1.567,0;-1.4862,2.4345,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.8512,2.0645,0;-2.3537,2.932,0;1.3674,-1.4982,0;.8672,-1.9979,0;3.8527,1.7522,0;4.7187,1.7523,0;.3674,-1.4976,0;

Duplicates ChEBI43411_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p7_t0.sdf

Formula	C₁₀H₁₆N₃O₅S₃
MW	354.43
InChIKey	JWGVKMKDRPFFRV-VTPIGCBENA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.7764
PSA	179.41
MR	82.6665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.48716
PM7_Total_Energy_ev	-4001.44731
PM7_Electronic_Energy_ev	-27619.27042
PM7_Dipole_Debye	15.63689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.201
PM7_LUMO_Energy_ev	-4.781
PM7_COSMO_Area_square_ang	325.9
PM7_COSMO_Volue_cubic_ang	364.69
PM7_Electron_Affinity_ev	4.781
PM7_Ionization_Energy_ev	12.201
PM7_Energy_Gap_ev	7.42
PM7_Global_Hardness_ev	3.71
PM7_Global_Softness_ev	0.2695417789757412
PM7_Chemical_Potential_ev	-8.491
PM7_Electronigativity_ev	8.491
PM7_Back_Donation_Energy_ev	-0.9275
PM7_Electrophilicity_ev	9.716587735849057
OPENEYE_Name	[(2~{S})-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-thieno[3,2-e]thiazin-4-yl]ammonium
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(C=C2[NH3+])CCCOC
Canonical_SMILES	COCCCN1C=C([NH3+])c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
InChI	1/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)/p+1/fC10H16N3O5S3/h11H,12H2/q+1
InChI_3D	1S/C10H15N3O5S3/c1-18-4-2-3-13-6-8(11)7-5-9(20(12,14)15)19-10(7)21(13,16)17/h5-6H,2-4,11H2,1H3,(H2,12,14,15)/p+1
AuxInfo	1/1/N:7,8,9,10,1,5,2,6,4,3,12,13,11,16,17,14,15,18,19,21,20/E:(14,15)(16,17)/F:m/E:m/CRV:20.6,21.6/rA:37cCCCCCCCCCCNN+NOOOOOSSSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2d5;;;s8;s8;s5s9;s6;;;;;;s7s10;s3s4;s3s11d14d15;s4s13d16d17;s1;s5;s7;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s12;/rC:2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;;.868,-.4979,0;-4.3374,3.4932,0;-1.735,2.0008,0;-.8675,1.5033,0;-2.6024,2.4982,0;0,1.0058,0;.8674,-1.4979,0;4.2857,1.5023,0;.2237,2.2785,0;1.5123,2.2785,0;5.2858,.5023,0;4.2859,-.4977,0;-3.4699,2.9957,0;2.6938,1.3168,0;.868,1.5137,0;4.2858,.5023,0;2.8483,-.7881,0;-.4327,-.2506,0;-4.5861,3.0594,0;-4.0886,3.9269,0;-4.7711,3.7419,0;-1.9837,1.567,0;-1.4862,2.4345,0;-.6187,1.937,0;-1.1162,1.0695,0;-2.8512,2.0645,0;-2.3537,2.932,0;1.3674,-1.4982,0;.8672,-1.9979,0;3.8527,1.7522,0;4.7187,1.7523,0;.3674,-1.4976,0;
Duplicates	ChEBI43411_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p7_t0.sdf