CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43411_p0_t1 (13233)

Formula C₁₀H₁₅N₃O₅S₃

MW 353.43

InChIKey ULNCANXYZCWLKY-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 2.7037

PSA 175.62

MR 81.9741

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.88331

PM7_Total_Energy_ev -3994.52961

PM7_Electronic_Energy_ev -27190.6115

PM7_Dipole_Debye 5.93993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -1.708

PM7_COSMO_Area_square_ang 322.44

PM7_COSMO_Volue_cubic_ang 362.91

PM7_Electron_Affinity_ev 1.708

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 7.874

PM7_Global_Hardness_ev 3.937

PM7_Global_Softness_ev 0.254000508001016

PM7_Chemical_Potential_ev -5.645

PM7_Electronigativity_ev 5.645

PM7_Back_Donation_Energy_ev -0.98425

PM7_Electrophilicity_ev 4.0469932689865376

OPENEYE_Name (2~{S})-4-imino-2-(3-methoxypropyl)-1,1-dioxo-3~{H}-thieno[3,2-e]thiazine-6-sulfonamide

SMILES c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(CC2=N)CCCOC

Canonical_SMILES COCCCN1CC(=N)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/h5,11H,2-4,6H2,1H3,(H2,12,14,15)/f/h12H2

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/h5,11H,2-4,6H2,1H3,(H2,12,14,15)/b11-8+

AuxInfo 1/1/N:7,8,9,10,1,6,2,5,4,3,11,13,12,16,17,14,15,18,19,21,20/E:(14,15)(16,17)/F:m/E:m/CRV:20.6,21.6/rA:36cCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHH/rB:s1;d2;d1;s2;s5;;;s8;s8;w5;s6s9;;;;;;s7s10;s3s4;s3s12d14d15;s4s13d16d17;s1;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;.868,.5079,0;;-4.3266,-3.5119,0;-1.7306,-2.0082,0;-.8653,-1.507,0;-2.596,-2.5094,0;.868,1.5079,0;0,-1.0058,0;4.2857,.4965,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;-3.4613,-3.0107,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;-4.5772,-3.0792,0;-4.076,-3.9445,0;-4.7593,-3.7625,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;.435,1.7579,0;3.8527,.7464,0;4.7187,.7465,0;

Duplicates ChEBI43411_p0_t1;ChEBI43411_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t1.sdf

Formula	C₁₀H₁₅N₃O₅S₃
MW	353.43
InChIKey	ULNCANXYZCWLKY-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	2.7037
PSA	175.62
MR	81.9741
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.88331
PM7_Total_Energy_ev	-3994.52961
PM7_Electronic_Energy_ev	-27190.6115
PM7_Dipole_Debye	5.93993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-1.708
PM7_COSMO_Area_square_ang	322.44
PM7_COSMO_Volue_cubic_ang	362.91
PM7_Electron_Affinity_ev	1.708
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	7.874
PM7_Global_Hardness_ev	3.937
PM7_Global_Softness_ev	0.254000508001016
PM7_Chemical_Potential_ev	-5.645
PM7_Electronigativity_ev	5.645
PM7_Back_Donation_Energy_ev	-0.98425
PM7_Electrophilicity_ev	4.0469932689865376
OPENEYE_Name	(2~{S})-4-imino-2-(3-methoxypropyl)-1,1-dioxo-3~{H}-thieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(CC2=N)CCCOC
Canonical_SMILES	COCCCN1CC(=N)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/h5,11H,2-4,6H2,1H3,(H2,12,14,15)/f/h12H2
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/h5,11H,2-4,6H2,1H3,(H2,12,14,15)/b11-8+
AuxInfo	1/1/N:7,8,9,10,1,6,2,5,4,3,11,13,12,16,17,14,15,18,19,21,20/E:(14,15)(16,17)/F:m/E:m/CRV:20.6,21.6/rA:36cCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHH/rB:s1;d2;d1;s2;s5;;;s8;s8;w5;s6s9;;;;;;s7s10;s3s4;s3s12d14d15;s4s13d16d17;s1;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;.868,.5079,0;;-4.3266,-3.5119,0;-1.7306,-2.0082,0;-.8653,-1.507,0;-2.596,-2.5094,0;.868,1.5079,0;0,-1.0058,0;4.2857,.4965,0;1.5095,-2.2708,0;.2256,-2.2701,0;5.2858,-.5035,0;4.2859,-1.5035,0;-3.4613,-3.0107,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;2.8483,.7865,0;-.4922,-.0878,0;-.1728,.4692,0;-4.5772,-3.0792,0;-4.076,-3.9445,0;-4.7593,-3.7625,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;.435,1.7579,0;3.8527,.7464,0;4.7187,.7465,0;
Duplicates	ChEBI43411_p0_t1;ChEBI43411_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t1.sdf