CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04132_p7 (4431)

Formula C₁₆H₂₈N₃O₆S

MW 390.47

InChIKey HXJDWCWJDCOHDG-ZIYDUINYNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 19

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP 0.2426

PSA 185.74

MR 100.129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.6004

PM7_Total_Energy_ev -4853.92024

PM7_Electronic_Energy_ev -37223.95292

PM7_Dipole_Debye 14.75409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.507

PM7_LUMO_Energy_ev 1.918

PM7_COSMO_Area_square_ang 411.9

PM7_COSMO_Volue_cubic_ang 480.94

PM7_Electron_Affinity_ev -1.918

PM7_Ionization_Energy_ev 5.507

PM7_Energy_Gap_ev 7.425

PM7_Global_Hardness_ev 3.7125

PM7_Global_Softness_ev 0.26936026936026936

PM7_Chemical_Potential_ev -1.7945

PM7_Electronigativity_ev 1.7945

PM7_Back_Donation_Energy_ev -0.928125

PM7_Electrophilicity_ev 0.4337010437710438

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSCCCCCC

Canonical_SMILES CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-1/fC16H28N3O6S/h17-19H/q-1

InChI_3D 1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1

AuxInfo 1/1/N:5,8,10,11,12,9,6,13,7,14,16,15,1,3,2,4,17,18,19,20,22,24,21,23,25,26/E:(21,22)(24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s8;s10;s11;s12;;s2s14;s4s9;s16;s2s7;s1s15;d1;d2;d3;d4;s3;s4;s13s14;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s17;/rC:;-.866,2.2321,0;-3.4641,2.7321,0;-.634,-3.0981,0;4,8.6603,0;-.5,-.866,0;-2.5981,2.2321,0;3.5,7.7942,0;-1,-1.7321,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-1.7321,1.7321,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-4.3301,2.2321,0;-.634,-4.0981,0;1,3.4641,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-2.8481,1.799,0;3.933,7.5442,0;3.067,8.0442,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.7321,1.2321,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates DB04132_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p7.sdf

Formula	C₁₆H₂₈N₃O₆S
MW	390.47
InChIKey	HXJDWCWJDCOHDG-ZIYDUINYNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	19
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	0.2426
PSA	185.74
MR	100.129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.6004
PM7_Total_Energy_ev	-4853.92024
PM7_Electronic_Energy_ev	-37223.95292
PM7_Dipole_Debye	14.75409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.507
PM7_LUMO_Energy_ev	1.918
PM7_COSMO_Area_square_ang	411.9
PM7_COSMO_Volue_cubic_ang	480.94
PM7_Electron_Affinity_ev	-1.918
PM7_Ionization_Energy_ev	5.507
PM7_Energy_Gap_ev	7.425
PM7_Global_Hardness_ev	3.7125
PM7_Global_Softness_ev	0.26936026936026936
PM7_Chemical_Potential_ev	-1.7945
PM7_Electronigativity_ev	1.7945
PM7_Back_Donation_Energy_ev	-0.928125
PM7_Electrophilicity_ev	0.4337010437710438
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(hexylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSCCCCCC
Canonical_SMILES	CCCCCCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p-1/fC16H28N3O6S/h17-19H/q-1
InChI_3D	1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
AuxInfo	1/1/N:5,8,10,11,12,9,6,13,7,14,16,15,1,3,2,4,17,18,19,20,22,24,21,23,25,26/E:(21,22)(24,25)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s3;s5;s6;s8;s10;s11;s12;;s2s14;s4s9;s16;s2s7;s1s15;d1;d2;d3;d4;s3;s4;s13s14;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s17;/rC:;-.866,2.2321,0;-3.4641,2.7321,0;-.634,-3.0981,0;4,8.6603,0;-.5,-.866,0;-2.5981,2.2321,0;3.5,7.7942,0;-1,-1.7321,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-1.7321,1.7321,0;-.5,.866,0;1,0,0;-.866,3.2321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-4.3301,2.2321,0;-.634,-4.0981,0;1,3.4641,0;4.433,8.4103,0;3.567,8.9103,0;4.25,9.0933,0;-.933,-.616,0;-.067,-1.116,0;-2.3481,2.6651,0;-2.8481,1.799,0;3.933,7.5442,0;3.067,8.0442,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.7321,1.2321,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	DB04132_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04132_p7.sdf