CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43411_p0_t0 (13232)

Formula C₁₀H₁₅N₃O₅S₃

MW 353.43

InChIKey JWGVKMKDRPFFRV-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 2

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 3.1935

PSA 177.79

MR 81.4088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.50184

PM7_Total_Energy_ev -3994.92807

PM7_Electronic_Energy_ev -27250.43965

PM7_Dipole_Debye 6.09773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -1.453

PM7_COSMO_Area_square_ang 322.25

PM7_COSMO_Volue_cubic_ang 359.7

PM7_Electron_Affinity_ev 1.453

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 6.57

PM7_Global_Hardness_ev 3.285

PM7_Global_Softness_ev 0.30441400304414

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -0.82125

PM7_Electrophilicity_ev 3.416840791476408

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

SMILES c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(C=C2N)CCCOC

Canonical_SMILES COCCCN1C=C(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/h5-6H,2-4,11H2,1H3,(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/h5-6H,2-4,11H2,1H3,(H2,12,14,15)

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:36cCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHH/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;/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;.4343,-1.7477,0;1.3003,-1.7481,0;3.8527,1.7522,0;4.7187,1.7523,0;

Duplicates ChEBI43411_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t0.sdf

Formula	C₁₀H₁₅N₃O₅S₃
MW	353.43
InChIKey	JWGVKMKDRPFFRV-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	2
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	3.1935
PSA	177.79
MR	81.4088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.50184
PM7_Total_Energy_ev	-3994.92807
PM7_Electronic_Energy_ev	-27250.43965
PM7_Dipole_Debye	6.09773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-1.453
PM7_COSMO_Area_square_ang	322.25
PM7_COSMO_Volue_cubic_ang	359.7
PM7_Electron_Affinity_ev	1.453
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	6.57
PM7_Global_Hardness_ev	3.285
PM7_Global_Softness_ev	0.30441400304414
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-0.82125
PM7_Electrophilicity_ev	3.416840791476408
OPENEYE_Name	(2~{S})-4-amino-2-(3-methoxypropyl)-1,1-dioxo-thieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(C=C2N)CCCOC
Canonical_SMILES	COCCCN1C=C(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/h5-6H,2-4,11H2,1H3,(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/h5-6H,2-4,11H2,1H3,(H2,12,14,15)
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:36cCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHH/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;/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;.4343,-1.7477,0;1.3003,-1.7481,0;3.8527,1.7522,0;4.7187,1.7523,0;
Duplicates	ChEBI43411_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043250-0000043499/ChEBI43411_p0_t0.sdf