CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03549_t0 (3829)

Formula C₁₆H₂₀N₄O₄S

MW 364.42

InChIKey PORZMUYPQKOFQY-CQIYTRNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 3.4043

PSA 145.19

MR 103.838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.79433

PM7_Total_Energy_ev -4336.08418

PM7_Electronic_Energy_ev -30489.09535

PM7_Dipole_Debye 10.0143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -1.337

PM7_COSMO_Area_square_ang 376.66

PM7_COSMO_Volue_cubic_ang 413.94

PM7_Electron_Affinity_ev 1.337

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 7.602

PM7_Global_Hardness_ev 3.801

PM7_Global_Softness_ev 0.26308866087871613

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -0.95025

PM7_Electrophilicity_ev 3.472644567219153

OPENEYE_Name 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(4-nitrophenyl)pentanamide

SMILES c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N+](=O)[O-]

Canonical_SMILES O=C(Nc1ccc(cc1)[N](=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2

InChI 1/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/f/h17-19H

InChI_3D 1S/C16H21N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H,23,24)(H2,18,19,22)/t12-,13-,15-/m0/s1

AuxInfo 1/1/N:16,15,14,13,1,2,3,4,9,5,6,10,12,8,11,7,19,17,18,20,23,22,21,24,25/E:(5,6)(7,8)(23,24)/F:m/E:m/CRV:20.5/rA:45cCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s10;s11;s8;s12;s13;s14s15;s7s10;s7s11;s5s8;s6;s20;d7;d8;d20;s9s12;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:10.0553,-3.234,0;9.1801,-4.7321,0;10.9233,-3.7411,0;10.048,-5.2392,0;9.1881,-3.7321,0;10.924,-4.7462,0;;7.4561,-3.7232,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;.5916,.8063,0;.5842,-.8118,0;8.3247,-3.2277,0;11.7875,-5.2507,0;12.656,-4.7551,0;-1,.0046,0;7.451,-4.7232,0;11.7823,-6.2507,0;3.0866,-.0122,0;10.0572,-2.734,0;8.7455,-4.9793,0;11.3568,-3.492,0;10.044,-5.7392,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;6.3405,-3.6505,0;6.8449,-2.7871,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;.4393,1.2825,0;.4275,-1.2866,0;8.3273,-2.7277,0;

Duplicates DB03549_t0;DB03549_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03549_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03549_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03549_t0.sdf

Formula	C₁₆H₂₀N₄O₄S
MW	364.42
InChIKey	PORZMUYPQKOFQY-CQIYTRNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	3.4043
PSA	145.19
MR	103.838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.79433
PM7_Total_Energy_ev	-4336.08418
PM7_Electronic_Energy_ev	-30489.09535
PM7_Dipole_Debye	10.0143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-1.337
PM7_COSMO_Area_square_ang	376.66
PM7_COSMO_Volue_cubic_ang	413.94
PM7_Electron_Affinity_ev	1.337
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	7.602
PM7_Global_Hardness_ev	3.801
PM7_Global_Softness_ev	0.26308866087871613
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-0.95025
PM7_Electrophilicity_ev	3.472644567219153
OPENEYE_Name	5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-(4-nitrophenyl)pentanamide
SMILES	c1cc(ccc1NC(=O)CCCCC2C3C(CS2)NC(=O)N3)[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1ccc(cc1)[N](=O)O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
InChI	1/C16H20N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H2,18,19,22)/f/h17-19H
InChI_3D	1S/C16H21N4O4S/c21-14(17-10-5-7-11(8-6-10)20(23)24)4-2-1-3-13-15-12(9-25-13)18-16(22)19-15/h5-8,12-13,15H,1-4,9H2,(H,17,21)(H,23,24)(H2,18,19,22)/t12-,13-,15-/m0/s1
AuxInfo	1/1/N:16,15,14,13,1,2,3,4,9,5,6,10,12,8,11,7,19,17,18,20,23,22,21,24,25/E:(5,6)(7,8)(23,24)/F:m/E:m/CRV:20.5/rA:45cCCCCCCCCCCCCCCCCNNNN+O-OOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s9;s10;s11;s8;s12;s13;s14s15;s7s10;s7s11;s5s8;s6;s20;d7;d8;d20;s9s12;s1;s2;s3;s4;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;/rC:10.0553,-3.234,0;9.1801,-4.7321,0;10.9233,-3.7411,0;10.048,-5.2392,0;9.1881,-3.7321,0;10.924,-4.7462,0;;7.4561,-3.7232,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;.5916,.8063,0;.5842,-.8118,0;8.3247,-3.2277,0;11.7875,-5.2507,0;12.656,-4.7551,0;-1,.0046,0;7.451,-4.7232,0;11.7823,-6.2507,0;3.0866,-.0122,0;10.0572,-2.734,0;8.7455,-4.9793,0;11.3568,-3.492,0;10.044,-5.7392,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;6.3405,-3.6505,0;6.8449,-2.7871,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;.4393,1.2825,0;.4275,-1.2866,0;8.3273,-2.7277,0;
Duplicates	DB03549_t0;DB03549_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03549_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03549_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03549_t0.sdf