CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11164_p0 (9048)

Formula C₁₂H₂₄N₂O₄S₂

MW 324.45

InChIKey RZQNBTMGBODDSK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 0.6704

PSA 154.26

MR 83.8294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.23057

PM7_Total_Energy_ev -3704.82222

PM7_Electronic_Energy_ev -25721.53261

PM7_Dipole_Debye 6.24078

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -0.171

PM7_COSMO_Area_square_ang 371.4

PM7_COSMO_Volue_cubic_ang 400.01

PM7_Electron_Affinity_ev 0.171

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.4855

PM7_Electronigativity_ev 4.4855

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.3316386893035115

OPENEYE_Name ethyl (2~{R})-2-[2-[[(1~{R})-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]ethylamino]-3-sulfanyl-propanoate

SMILES C(=O)(C(CS)NCCNC(C(=O)OCC)CS)OCC

Canonical_SMILES SC[C@@H](C(=O)OCC)NCCN[C@H](C(=O)OCC)CS

InChI 1/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3

InChI_3D 1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1

AuxInfo 1/0/N:3,4,7,8,5,6,9,10,11,12,1,2,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:44cCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;;s1s9;s2s10;s5s11;s6s12;d1;d2;s1s7;s2s8;s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s20;/rC:;.7321,-5.7321,0;.5,2.5981,0;.2321,-8.3301,0;.366,-2.366,0;.366,-3.366,0;0,1.7321,0;.7321,-7.4641,0;-1.366,-.366,0;2.0981,-5.366,0;-.5,-.866,0;1.2321,-4.866,0;.366,-1.366,0;.366,-4.366,0;1,0,0;-.2679,-5.7321,0;-.5,.866,0;1.2321,-6.5981,0;-2.2321,.134,0;2.9641,-5.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.6651,-8.5801,0;-.201,-8.0801,0;-.0179,-8.7631,0;-.134,-2.366,0;.866,-2.366,0;.866,-3.366,0;-.134,-3.366,0;.433,1.4821,0;-.433,1.9821,0;.299,-7.2141,0;1.1651,-7.7141,0;-1.616,-.799,0;-1.116,.067,0;2.3481,-4.933,0;1.8481,-5.799,0;-.75,-1.299,0;1.4821,-4.433,0;.799,-1.116,0;-.067,-4.616,0;-2.6651,-.116,0;3.3971,-5.616,0;

Duplicates DB11164_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p0.sdf

Formula	C₁₂H₂₄N₂O₄S₂
MW	324.45
InChIKey	RZQNBTMGBODDSK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	0.6704
PSA	154.26
MR	83.8294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.23057
PM7_Total_Energy_ev	-3704.82222
PM7_Electronic_Energy_ev	-25721.53261
PM7_Dipole_Debye	6.24078
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-0.171
PM7_COSMO_Area_square_ang	371.4
PM7_COSMO_Volue_cubic_ang	400.01
PM7_Electron_Affinity_ev	0.171
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.4855
PM7_Electronigativity_ev	4.4855
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.3316386893035115
OPENEYE_Name	ethyl (2~{R})-2-[2-[[(1~{R})-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]ethylamino]-3-sulfanyl-propanoate
SMILES	C(=O)(C(CS)NCCNC(C(=O)OCC)CS)OCC
Canonical_SMILES	SC[C@@H](C(=O)OCC)NCCN[C@H](C(=O)OCC)CS
InChI	1/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3
InChI_3D	1S/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m0/s1
AuxInfo	1/0/N:3,4,7,8,5,6,9,10,11,12,1,2,13,14,15,16,17,18,19,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:44cCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;;s1s9;s2s10;s5s11;s6s12;d1;d2;s1s7;s2s8;s9;s10;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s20;/rC:;.7321,-5.7321,0;.5,2.5981,0;.2321,-8.3301,0;.366,-2.366,0;.366,-3.366,0;0,1.7321,0;.7321,-7.4641,0;-1.366,-.366,0;2.0981,-5.366,0;-.5,-.866,0;1.2321,-4.866,0;.366,-1.366,0;.366,-4.366,0;1,0,0;-.2679,-5.7321,0;-.5,.866,0;1.2321,-6.5981,0;-2.2321,.134,0;2.9641,-5.866,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;.6651,-8.5801,0;-.201,-8.0801,0;-.0179,-8.7631,0;-.134,-2.366,0;.866,-2.366,0;.866,-3.366,0;-.134,-3.366,0;.433,1.4821,0;-.433,1.9821,0;.299,-7.2141,0;1.1651,-7.7141,0;-1.616,-.799,0;-1.116,.067,0;2.3481,-4.933,0;1.8481,-5.799,0;-.75,-1.299,0;1.4821,-4.433,0;.799,-1.116,0;-.067,-4.616,0;-2.6651,-.116,0;3.3971,-5.616,0;
Duplicates	DB11164_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p0.sdf