CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04089 (4385)

Formula C₁₁H₁₂N₂O₅S₄

MW 380.47

InChIKey HHPUQNGRNUOYCD-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP 3.4947

PSA 191.01

MR 86.4032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.03498

PM7_Total_Energy_ev -4067.84738

PM7_Electronic_Energy_ev -28095.337

PM7_Dipole_Debye 4.82269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.176

PM7_LUMO_Energy_ev -1.472

PM7_COSMO_Area_square_ang 320.87

PM7_COSMO_Volue_cubic_ang 375.57

PM7_Electron_Affinity_ev 1.472

PM7_Ionization_Energy_ev 9.176

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.6792544132917966

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

SMILES c1cc(sc1)CN2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O

Canonical_SMILES O[C@H]1CN(Cc2cccs2)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N

InChI 1/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/f/h12H2

InChI_3D 1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1

AuxInfo 1/1/N:1,2,4,3,11,9,6,5,10,8,7,13,12,18,16,17,14,15,19,20,22,21/E:(15,16)(17,18)/F:m/E:m/CRV:21.6,22.6/rA:34cCCCCCCCCCCCNNOOOOOSSSSHHHHHHHHHHHH/rB:s1;;d1;s3;d2;d5;d3;;s5s9;s6;s9s11;;;;;;s10;s4s6;s7s8;s7s12d14d15;s8s13d16d17;s1;s2;s3;s4;s9;s9;s10;s11;s11;s13;s13;s18;/rC:-3.463,-3.5912,0;-2.4839,-3.3803,0;2.6938,.311,0;-3.9631,-2.7254,0;1.736,0,0;-2.3796,-2.3841,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;-1.5143,-1.8829,0;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;-.2595,1.8463,0;-3.2984,-1.9778,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;-3.6657,-4.0483,0;-2.1118,-3.7142,0;2.8483,.7865,0;-4.4605,-2.6747,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;-1.7649,-1.4503,0;-1.2637,-2.3156,0;3.8527,.7464,0;4.7187,.7465,0;-.0894,2.3165,0;

Duplicates DB04089

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04089.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04089.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04089.sdf

Formula	C₁₁H₁₂N₂O₅S₄
MW	380.47
InChIKey	HHPUQNGRNUOYCD-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	3.4947
PSA	191.01
MR	86.4032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.03498
PM7_Total_Energy_ev	-4067.84738
PM7_Electronic_Energy_ev	-28095.337
PM7_Dipole_Debye	4.82269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.176
PM7_LUMO_Energy_ev	-1.472
PM7_COSMO_Area_square_ang	320.87
PM7_COSMO_Volue_cubic_ang	375.57
PM7_Electron_Affinity_ev	1.472
PM7_Ionization_Energy_ev	9.176
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.6792544132917966
OPENEYE_Name	(2~{R},4~{R})-4-hydroxy-1,1-dioxo-2-(2-thienylmethyl)-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
SMILES	c1cc(sc1)CN2CC(c3cc(sc3S2(=O)=O)S(=O)(=O)N)O
Canonical_SMILES	O[C@H]1CN(Cc2cccs2)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N
InChI	1/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/f/h12H2
InChI_3D	1S/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1
AuxInfo	1/1/N:1,2,4,3,11,9,6,5,10,8,7,13,12,18,16,17,14,15,19,20,22,21/E:(15,16)(17,18)/F:m/E:m/CRV:21.6,22.6/rA:34cCCCCCCCCCCCNNOOOOOSSSSHHHHHHHHHHHH/rB:s1;;d1;s3;d2;d5;d3;;s5s9;s6;s9s11;;;;;;s10;s4s6;s7s8;s7s12d14d15;s8s13d16d17;s1;s2;s3;s4;s9;s9;s10;s11;s11;s13;s13;s18;/rC:-3.463,-3.5912,0;-2.4839,-3.3803,0;2.6938,.311,0;-3.9631,-2.7254,0;1.736,0,0;-2.3796,-2.3841,0;1.736,-1.0071,0;3.2858,-.5036,0;;.868,.5079,0;-1.5143,-1.8829,0;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;-.2595,1.8463,0;-3.2984,-1.9778,0;2.6938,-1.3184,0;.868,-1.5037,0;4.2858,-.5035,0;-3.6657,-4.0483,0;-2.1118,-3.7142,0;2.8483,.7865,0;-4.4605,-2.6747,0;-.4922,-.0878,0;-.1728,.4692,0;1.1901,.8903,0;-1.7649,-1.4503,0;-1.2637,-2.3156,0;3.8527,.7464,0;4.7187,.7465,0;-.0894,2.3165,0;
Duplicates	DB04089
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04089.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04089.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04089.sdf