CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11164_p7 (9049)

Formula C₁₂H₂₅N₂O₄S₂

MW 325.46

InChIKey RZQNBTMGBODDSK-QNANNNPWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP -0.7467

PSA 158.84

MR 85.0871

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.31276

PM7_Total_Energy_ev -3712.77493

PM7_Electronic_Energy_ev -28591.1762

PM7_Dipole_Debye 6.38007

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.68

PM7_LUMO_Energy_ev -3.89

PM7_COSMO_Area_square_ang 328.11

PM7_COSMO_Volue_cubic_ang 395.53

PM7_Electron_Affinity_ev 3.89

PM7_Ionization_Energy_ev 11.68

PM7_Energy_Gap_ev 7.79

PM7_Global_Hardness_ev 3.895

PM7_Global_Softness_ev 0.25673940949935814

PM7_Chemical_Potential_ev -7.785

PM7_Electronigativity_ev 7.785

PM7_Back_Donation_Energy_ev -0.97375

PM7_Electrophilicity_ev 7.780003209242619

OPENEYE_Name [(1~{R})-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]-[2-[[(1~{R})-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]ethyl]ammonium

SMILES C(=O)(C(CS)NCC[NH2+]C(C(=O)OCC)CS)OCC

Canonical_SMILES CCOC(=O)[C@@H](NCC[NH2+][C@H](C(=O)OCC)CS)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/p+1/fC12H25N2O4S2/h13H/q+1

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/p+1/t9-,10-/m0/s1

AuxInfo 1/1/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)/F:4,3,8,7,6,5,10,9,12,11,2,1,14,13,16,15,18,17,20,19/rA:45cCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;1.366,-5.366,0;.5,2.5981,0;3.866,-6.2321,0;.366,-2.366,0;.366,-3.366,0;0,1.7321,0;2.866,-6.2321,0;-1.366,-.366,0;.366,-6.366,0;-.5,-.866,0;.366,-5.366,0;.366,-1.366,0;.366,-4.366,0;1,0,0;1.866,-4.5,0;-.5,.866,0;1.866,-6.2321,0;-2.2321,.134,0;.366,-7.366,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;3.866,-6.7321,0;3.866,-5.7321,0;4.366,-6.2321,0;-.134,-2.366,0;.866,-2.366,0;.866,-3.366,0;-.134,-3.366,0;.433,1.4821,0;-.433,1.9821,0;2.866,-5.7321,0;2.866,-6.7321,0;-1.616,-.799,0;-1.116,.067,0;.866,-6.366,0;-.134,-6.366,0;-.75,-1.299,0;-.134,-5.366,0;.799,-1.116,0;.866,-4.366,0;-2.6651,-.116,0;.799,-7.616,0;-.134,-4.366,0;

Duplicates DB11164_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p7.sdf

Formula	C₁₂H₂₅N₂O₄S₂
MW	325.46
InChIKey	RZQNBTMGBODDSK-QNANNNPWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	-0.7467
PSA	158.84
MR	85.0871
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.31276
PM7_Total_Energy_ev	-3712.77493
PM7_Electronic_Energy_ev	-28591.1762
PM7_Dipole_Debye	6.38007
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.68
PM7_LUMO_Energy_ev	-3.89
PM7_COSMO_Area_square_ang	328.11
PM7_COSMO_Volue_cubic_ang	395.53
PM7_Electron_Affinity_ev	3.89
PM7_Ionization_Energy_ev	11.68
PM7_Energy_Gap_ev	7.79
PM7_Global_Hardness_ev	3.895
PM7_Global_Softness_ev	0.25673940949935814
PM7_Chemical_Potential_ev	-7.785
PM7_Electronigativity_ev	7.785
PM7_Back_Donation_Energy_ev	-0.97375
PM7_Electrophilicity_ev	7.780003209242619
OPENEYE_Name	[(1~{R})-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]-[2-[[(1~{R})-2-ethoxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]ethyl]ammonium
SMILES	C(=O)(C(CS)NCC[NH2+]C(C(=O)OCC)CS)OCC
Canonical_SMILES	CCOC(=O)[C@@H](NCC[NH2+][C@H](C(=O)OCC)CS)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/p+1/fC12H25N2O4S2/h13H/q+1
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/p+1/t9-,10-/m0/s1
AuxInfo	1/1/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)/F:4,3,8,7,6,5,10,9,12,11,2,1,14,13,16,15,18,17,20,19/rA:45cCCCCCCCCCCCCNN+OOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/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;s14;/rC:;1.366,-5.366,0;.5,2.5981,0;3.866,-6.2321,0;.366,-2.366,0;.366,-3.366,0;0,1.7321,0;2.866,-6.2321,0;-1.366,-.366,0;.366,-6.366,0;-.5,-.866,0;.366,-5.366,0;.366,-1.366,0;.366,-4.366,0;1,0,0;1.866,-4.5,0;-.5,.866,0;1.866,-6.2321,0;-2.2321,.134,0;.366,-7.366,0;.067,2.8481,0;.933,2.3481,0;.75,3.0311,0;3.866,-6.7321,0;3.866,-5.7321,0;4.366,-6.2321,0;-.134,-2.366,0;.866,-2.366,0;.866,-3.366,0;-.134,-3.366,0;.433,1.4821,0;-.433,1.9821,0;2.866,-5.7321,0;2.866,-6.7321,0;-1.616,-.799,0;-1.116,.067,0;.866,-6.366,0;-.134,-6.366,0;-.75,-1.299,0;-.134,-5.366,0;.799,-1.116,0;.866,-4.366,0;-2.6651,-.116,0;.799,-7.616,0;-.134,-4.366,0;
Duplicates	DB11164_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11164_p7.sdf