CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3176_p0 (1076)

Formula C₁₂H₂₁N₃O₅S₃

MW 383.5

InChIKey HCRKCZRJWPKOAR-DLGLGFIGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 8

HB_Donor 2

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 0.41

logP 3.2776

PSA 163.8

MR 90.7991

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.02198

PM7_Total_Energy_ev -4321.89421

PM7_Electronic_Energy_ev -32904.45517

PM7_Dipole_Debye 5.69016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev -1.274

PM7_COSMO_Area_square_ang 351.3

PM7_COSMO_Volue_cubic_ang 418.44

PM7_Electron_Affinity_ev 1.274

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.48250246105919

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

SMILES c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(CC2NCC)CCCOC

Canonical_SMILES COCCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N

InChI 1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/f/h13H2

InChI_3D 1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1

AuxInfo 1/1/N:7,8,11,9,10,12,1,5,2,6,4,3,14,15,13,18,19,16,17,20,21,23,22/E:(16,17)(18,19)/F:m/E:m/CRV:22.6,23.6/rA:44cCCCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;;;;s9;s7;s9;s5s10;;s6s11;;;;;s8s12;s3s4;s3s13d16d17;s4s14d18d19;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;.4209,3.727,0;-4.3266,-3.5119,0;-1.7306,-2.0082,0;-.8653,-1.507,0;.0807,2.7866,0;-2.596,-2.5094,0;0,-1.0058,0;4.2857,.4965,0;-.2595,1.8463,0;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;1.1901,.8903,0;-.0493,3.8971,0;.8911,3.5569,0;.591,4.1972,0;-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;-.3895,2.9567,0;.5509,2.6165,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;3.8527,.7464,0;4.7187,.7465,0;-.7517,1.7585,0;

Duplicates ChEBI3176_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p0.sdf

Formula	C₁₂H₂₁N₃O₅S₃
MW	383.5
InChIKey	HCRKCZRJWPKOAR-DLGLGFIGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	8
HB_Donor	2
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	0.41
logP	3.2776
PSA	163.8
MR	90.7991
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.02198
PM7_Total_Energy_ev	-4321.89421
PM7_Electronic_Energy_ev	-32904.45517
PM7_Dipole_Debye	5.69016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	-1.274
PM7_COSMO_Area_square_ang	351.3
PM7_COSMO_Volue_cubic_ang	418.44
PM7_Electron_Affinity_ev	1.274
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.48250246105919
OPENEYE_Name	(2~{S},4~{R})-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)N(CC2NCC)CCCOC
Canonical_SMILES	COCCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N
InChI	1/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/f/h13H2
InChI_3D	1S/C12H21N3O5S3/c1-3-14-10-8-15(5-4-6-20-2)23(18,19)12-9(10)7-11(21-12)22(13,16)17/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
AuxInfo	1/1/N:7,8,11,9,10,12,1,5,2,6,4,3,14,15,13,18,19,16,17,20,21,23,22/E:(16,17)(18,19)/F:m/E:m/CRV:22.6,23.6/rA:44cCCCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;;;;s9;s7;s9;s5s10;;s6s11;;;;;s8s12;s3s4;s3s13d16d17;s4s14d18d19;s1;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;.4209,3.727,0;-4.3266,-3.5119,0;-1.7306,-2.0082,0;-.8653,-1.507,0;.0807,2.7866,0;-2.596,-2.5094,0;0,-1.0058,0;4.2857,.4965,0;-.2595,1.8463,0;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;1.1901,.8903,0;-.0493,3.8971,0;.8911,3.5569,0;.591,4.1972,0;-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;-.3895,2.9567,0;.5509,2.6165,0;-2.3454,-2.9421,0;-2.8466,-2.0768,0;3.8527,.7464,0;4.7187,.7465,0;-.7517,1.7585,0;
Duplicates	ChEBI3176_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3176_p0.sdf