CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03813 (4100)

Formula C₁₄H₂₅NO₂S

MW 271.42

InChIKey HYDKTIAWESXLEF-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 3.6899

PSA 71.47

MR 79.7307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.6484

PM7_Total_Energy_ev -3011.64842

PM7_Electronic_Energy_ev -21794.03667

PM7_Dipole_Debye 3.95566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 310.15

PM7_COSMO_Volue_cubic_ang 375.87

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.495

PM7_Global_Hardness_ev 4.2475

PM7_Global_Softness_ev 0.23543260741612712

PM7_Chemical_Potential_ev -4.9115

PM7_Electronigativity_ev 4.9115

PM7_Back_Donation_Energy_ev -1.061875

PM7_Electrophilicity_ev 2.8396506474396705

OPENEYE_Name ~{S}-(2-acetamidoethyl) (~{Z})-dec-2-enethioate

SMILES C(=CCCCCCCC)C(=O)SCCNC(=O)C

Canonical_SMILES CCCCCCC/C=CC(=O)SCCNC(=O)C

InChI 1/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-

AuxInfo 1/1/N:6,5,8,10,12,11,9,7,2,1,13,14,4,3,15,17,16,18/F:m/rA:43nCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;;s2;s6;s7;s8;s9;s10s11;;s13;s4s13;d3;d4;s3s14;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-3,5.1962,0;3,-6.9282,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;2,-5.1962,0;1,-3.4641,0;1.5,-4.3301,0;-2.5,2.5981,0;-2,1.7321,0;-3,3.4641,0;0,1.7321,0;-1.5,4.3301,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.433,1.4821,0;-1.567,1.9821,0;-3.5,3.4641,0;

Duplicates DB03813

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03813.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03813.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03813.sdf

Formula	C₁₄H₂₅NO₂S
MW	271.42
InChIKey	HYDKTIAWESXLEF-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	3.6899
PSA	71.47
MR	79.7307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.6484
PM7_Total_Energy_ev	-3011.64842
PM7_Electronic_Energy_ev	-21794.03667
PM7_Dipole_Debye	3.95566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	310.15
PM7_COSMO_Volue_cubic_ang	375.87
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.495
PM7_Global_Hardness_ev	4.2475
PM7_Global_Softness_ev	0.23543260741612712
PM7_Chemical_Potential_ev	-4.9115
PM7_Electronigativity_ev	4.9115
PM7_Back_Donation_Energy_ev	-1.061875
PM7_Electrophilicity_ev	2.8396506474396705
OPENEYE_Name	~{S}-(2-acetamidoethyl) (~{Z})-dec-2-enethioate
SMILES	C(=CCCCCCCC)C(=O)SCCNC(=O)C
Canonical_SMILES	CCCCCCC/C=CC(=O)SCCNC(=O)C
InChI	1/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H25NO2S/c1-3-4-5-6-7-8-9-10-14(17)18-12-11-15-13(2)16/h9-10H,3-8,11-12H2,1-2H3,(H,15,16)/b10-9-
AuxInfo	1/1/N:6,5,8,10,12,11,9,7,2,1,13,14,4,3,15,17,16,18/F:m/rA:43nCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;;s2;s6;s7;s8;s9;s10s11;;s13;s4s13;d3;d4;s3s14;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-3,5.1962,0;3,-6.9282,0;0,-1.7321,0;2.5,-6.0622,0;.5,-2.5981,0;2,-5.1962,0;1,-3.4641,0;1.5,-4.3301,0;-2.5,2.5981,0;-2,1.7321,0;-3,3.4641,0;0,1.7321,0;-1.5,4.3301,0;-1.5,.866,0;.5,0,0;-1,-.866,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;3.433,-6.6782,0;2.567,-7.1782,0;3.25,-7.3612,0;.433,-1.4821,0;-.433,-1.9821,0;2.067,-6.3122,0;2.933,-5.8122,0;.933,-2.3481,0;.067,-2.8481,0;1.567,-5.4462,0;2.433,-4.9462,0;1.433,-3.2141,0;.567,-3.7141,0;1.067,-4.5801,0;1.933,-4.0801,0;-2.067,2.8481,0;-2.933,2.3481,0;-2.433,1.4821,0;-1.567,1.9821,0;-3.5,3.4641,0;
Duplicates	DB03813
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03813.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03813.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03813.sdf