CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00869_p0 (999)

Formula C₁₀H₁₆N₂O₄S₃

MW 324.43

InChIKey IAVUPMFITXYVAF-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 3.8648

PSA 151.33

MR 73.2891

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.80935

PM7_Total_Energy_ev -3527.72363

PM7_Electronic_Energy_ev -24002.31789

PM7_Dipole_Debye 8.4392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 299.29

PM7_COSMO_Volue_cubic_ang 338.86

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -5.215

PM7_Electronigativity_ev 5.215

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 3.3784130434782607

OPENEYE_Name (4~{S},6~{S})-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4~{H}-thieno[2,3-b]thiopyran-2-sulfonamide

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

Canonical_SMILES CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N

InChI 1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/f/h11H2

InChI_3D 1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1

AuxInfo 1/1/N:9,8,10,5,1,7,2,6,4,3,11,12,13,14,15,16,17,18,19/E:(13,14)(15,16)/F:m/E:m/CRV:18.6,19.6/rA:35cCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;s5;s7;;s9;;s6s10;;;;;s3s4;s3s7d13d14;s4s11d15d16;s1;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;0,-1.0058,0;-.5955,-2.6514,0;.4209,3.727,0;.0807,2.7866,0;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;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;-.4925,-.9194,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;-.0493,3.8971,0;.8911,3.5569,0;.591,4.1972,0;-.3895,2.9567,0;.5509,2.6165,0;3.8527,.7464,0;4.7187,.7465,0;-.7517,1.7585,0;

Duplicates DB00869_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p0.sdf

Formula	C₁₀H₁₆N₂O₄S₃
MW	324.43
InChIKey	IAVUPMFITXYVAF-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	3.8648
PSA	151.33
MR	73.2891
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.80935
PM7_Total_Energy_ev	-3527.72363
PM7_Electronic_Energy_ev	-24002.31789
PM7_Dipole_Debye	8.4392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	299.29
PM7_COSMO_Volue_cubic_ang	338.86
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-5.215
PM7_Electronigativity_ev	5.215
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	3.3784130434782607
OPENEYE_Name	(4~{S},6~{S})-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4~{H}-thieno[2,3-b]thiopyran-2-sulfonamide
SMILES	c1c2c(sc1S(=O)(=O)N)S(=O)(=O)C(CC2NCC)C
Canonical_SMILES	CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
InChI	1/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/f/h11H2
InChI_3D	1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)/t6-,8-/m0/s1
AuxInfo	1/1/N:9,8,10,5,1,7,2,6,4,3,11,12,13,14,15,16,17,18,19/E:(13,14)(15,16)/F:m/E:m/CRV:18.6,19.6/rA:35cCCCCCCCCCCNNOOOOSSSHHHHHHHHHHHHHHHH/rB:s1;d2;d1;;s2s5;s5;s7;;s9;;s6s10;;;;;s3s4;s3s7d13d14;s4s11d15d16;s1;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;/rC:2.6938,.311,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;0,-1.0058,0;-.5955,-2.6514,0;.4209,3.727,0;.0807,2.7866,0;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;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;-.4925,-.9194,0;-.1253,-2.8215,0;-.7656,-3.1215,0;-1.0656,-2.4812,0;-.0493,3.8971,0;.8911,3.5569,0;.591,4.1972,0;-.3895,2.9567,0;.5509,2.6165,0;3.8527,.7464,0;4.7187,.7465,0;-.7517,1.7585,0;
Duplicates	DB00869_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00869_p0.sdf