CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09204_s0_p7 (8856)

Formula C₁₅H₂₂N₃O₂S₃

MW 372.54

InChIKey BHIAIPWSVYSKJS-DNYFMAMMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.4857

PSA 174.6

MR 99.3441

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 87.02924

PM7_Total_Energy_ev -3813.25418

PM7_Electronic_Energy_ev -30503.44929

PM7_Dipole_Debye 4.21866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.522

PM7_LUMO_Energy_ev -4.093

PM7_COSMO_Area_square_ang 350.14

PM7_COSMO_Volue_cubic_ang 436.48

PM7_Electron_Affinity_ev 4.093

PM7_Ionization_Energy_ev 11.522

PM7_Energy_Gap_ev 7.429

PM7_Global_Hardness_ev 3.7145

PM7_Global_Softness_ev 0.26921523758244714

PM7_Chemical_Potential_ev -7.8075

PM7_Electronigativity_ev 7.8075

PM7_Back_Donation_Energy_ev -0.928625

PM7_Electrophilicity_ev 8.205284190335172

OPENEYE_Name ~{tert}-butyl-[(2~{R})-3-[4-(5-carbamoyl-2-thienyl)thiazol-2-yl]sulfanyl-2-hydroxy-propyl]ammonium

SMILES c1cc(sc1c2csc(n2)SCC(C[NH2+]C(C)(C)C)O)C(=O)N

Canonical_SMILES O[C@H](C[NH2+]C(C)(C)C)CSc1scc(n1)c1ccc(s1)C(=O)N

InChI 1/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/p+1/fC15H22N3O2S3/h17H,16H2/q+1

InChI_3D 1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/p+1/t9-/m1/s1

AuxInfo 1/1/N:9,10,11,1,2,12,13,3,14,4,5,6,8,7,15,17,18,16,20,19,23,21,22/E:(1,2,3)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNN+OOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;d1s4;d2;;s6;;;;;;s12s13;s9s10s11;s4d7;s8;s12s15;d8;s14;s3s7;s5s6;s7s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;s17;s18;s20;s18;/rC:-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-1.0952,-3.3479,0;3.5198,7.1269,0;4.2885,5.9398,0;2.3327,6.3582,0;2.8922,4.1933,0;2.4738,2.2375,0;2.683,3.2154,0;3.3106,6.149,0;1.0014,0,0;-.2308,-3.8506,0;3.1014,5.1711,0;-1.9628,-3.8452,0;3.6609,3.0062,0;.5007,1.5426,0;-.2781,-1.7591,0;2.2646,1.2597,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;3.0309,7.2315,0;4.0088,7.0223,0;3.6244,7.6158,0;4.3931,6.4287,0;4.1839,5.4509,0;4.7774,5.8352,0;2.2281,5.8693,0;2.4373,6.8472,0;1.8438,6.4628,0;2.4033,4.2979,0;3.3811,4.0887,0;2.9627,2.1329,0;1.9848,2.3421,0;2.1941,3.32,0;.203,-3.602,0;-.2323,-4.3506,0;2.6125,5.2757,0;3.9959,3.3773,0;3.5903,5.0665,0;

Duplicates DB09204_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09204_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09204_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09204_s0_p7.sdf

Formula	C₁₅H₂₂N₃O₂S₃
MW	372.54
InChIKey	BHIAIPWSVYSKJS-DNYFMAMMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.4857
PSA	174.6
MR	99.3441
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	87.02924
PM7_Total_Energy_ev	-3813.25418
PM7_Electronic_Energy_ev	-30503.44929
PM7_Dipole_Debye	4.21866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.522
PM7_LUMO_Energy_ev	-4.093
PM7_COSMO_Area_square_ang	350.14
PM7_COSMO_Volue_cubic_ang	436.48
PM7_Electron_Affinity_ev	4.093
PM7_Ionization_Energy_ev	11.522
PM7_Energy_Gap_ev	7.429
PM7_Global_Hardness_ev	3.7145
PM7_Global_Softness_ev	0.26921523758244714
PM7_Chemical_Potential_ev	-7.8075
PM7_Electronigativity_ev	7.8075
PM7_Back_Donation_Energy_ev	-0.928625
PM7_Electrophilicity_ev	8.205284190335172
OPENEYE_Name	~{tert}-butyl-[(2~{R})-3-[4-(5-carbamoyl-2-thienyl)thiazol-2-yl]sulfanyl-2-hydroxy-propyl]ammonium
SMILES	c1cc(sc1c2csc(n2)SCC(C[NH2+]C(C)(C)C)O)C(=O)N
Canonical_SMILES	O[C@H](C[NH2+]C(C)(C)C)CSc1scc(n1)c1ccc(s1)C(=O)N
InChI	1/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/p+1/fC15H22N3O2S3/h17H,16H2/q+1
InChI_3D	1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/p+1/t9-/m1/s1
AuxInfo	1/1/N:9,10,11,1,2,12,13,3,14,4,5,6,8,7,15,17,18,16,20,19,23,21,22/E:(1,2,3)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCNNN+OOSSSHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;d1s4;d2;;s6;;;;;;s12s13;s9s10s11;s4d7;s8;s12s15;d8;s14;s3s7;s5s6;s7s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;s17;s18;s20;s18;/rC:-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-1.0952,-3.3479,0;3.5198,7.1269,0;4.2885,5.9398,0;2.3327,6.3582,0;2.8922,4.1933,0;2.4738,2.2375,0;2.683,3.2154,0;3.3106,6.149,0;1.0014,0,0;-.2308,-3.8506,0;3.1014,5.1711,0;-1.9628,-3.8452,0;3.6609,3.0062,0;.5007,1.5426,0;-.2781,-1.7591,0;2.2646,1.2597,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;3.0309,7.2315,0;4.0088,7.0223,0;3.6244,7.6158,0;4.3931,6.4287,0;4.1839,5.4509,0;4.7774,5.8352,0;2.2281,5.8693,0;2.4373,6.8472,0;1.8438,6.4628,0;2.4033,4.2979,0;3.3811,4.0887,0;2.9627,2.1329,0;1.9848,2.3421,0;2.1941,3.32,0;.203,-3.602,0;-.2323,-4.3506,0;2.6125,5.2757,0;3.9959,3.3773,0;3.5903,5.0665,0;
Duplicates	DB09204_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09204_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09204_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09204_s0_p7.sdf