CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03602_p7 (3884)

Formula C₁₇H₂₂N₃O₆S

MW 396.44

InChIKey XYJWEQWNNKNSFU-HWMOJSRINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 3

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 -2.53

logP -0.1375

PSA 185.74

MR 100.581

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.38731

PM7_Total_Energy_ev -4894.7742

PM7_Electronic_Energy_ev -37347.53808

PM7_Dipole_Debye 15.74105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.468

PM7_LUMO_Energy_ev 1.924

PM7_COSMO_Area_square_ang 387.91

PM7_COSMO_Volue_cubic_ang 468.09

PM7_Electron_Affinity_ev -1.924

PM7_Ionization_Energy_ev 5.468

PM7_Energy_Gap_ev 7.392

PM7_Global_Hardness_ev 3.696

PM7_Global_Softness_ev 0.27056277056277056

PM7_Chemical_Potential_ev -1.772

PM7_Electronigativity_ev 1.772

PM7_Back_Donation_Energy_ev -0.924

PM7_Electrophilicity_ev 0.42478138528138526

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

SMILES c1ccc(cc1)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p-1/fC17H22N3O6S/h18-20H/q-1

InChI_3D 1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,14,12,13,11,15,6,17,16,7,9,8,10,18,19,20,21,23,25,22,24,26,27/E:(2,3)(4,5)(22,23)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;s9;s12;;s8s15;s10s14;s17;s8s13;s7s16;d7;d8;d9;d10;s9;s10;s11s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.1444,0;0,7.0104,0;-.866,9.5104,0;4.5,6.1444,0;0,3.0104,0;2.5,5.1444,0;-.866,8.5104,0;3.5,5.1444,0;0,5.0104,0;0,6.0104,0;4.5,5.1444,0;5.5,5.1444,0;-.866,7.5104,0;1,6.0104,0;1,4.2783,0;.866,7.5104,0;0,10.0104,0;3.634,6.6444,0;-1.7321,10.0104,0;5.366,6.6444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;2.5,4.6444,0;2.5,5.6444,0;-.366,8.5104,0;-1.366,8.5104,0;3.5,4.6444,0;3.5,5.6444,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;4.5,4.6444,0;5.5,4.6444,0;5.5,5.6444,0;-1.299,7.2604,0;1.25,6.4434,0;6,5.1444,0;

Duplicates DB03602_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03602_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03602_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03602_p7.sdf

Formula	C₁₇H₂₂N₃O₆S
MW	396.44
InChIKey	XYJWEQWNNKNSFU-HWMOJSRINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	3
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	-2.53
logP	-0.1375
PSA	185.74
MR	100.581
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.38731
PM7_Total_Energy_ev	-4894.7742
PM7_Electronic_Energy_ev	-37347.53808
PM7_Dipole_Debye	15.74105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.468
PM7_LUMO_Energy_ev	1.924
PM7_COSMO_Area_square_ang	387.91
PM7_COSMO_Volue_cubic_ang	468.09
PM7_Electron_Affinity_ev	-1.924
PM7_Ionization_Energy_ev	5.468
PM7_Energy_Gap_ev	7.392
PM7_Global_Hardness_ev	3.696
PM7_Global_Softness_ev	0.27056277056277056
PM7_Chemical_Potential_ev	-1.772
PM7_Electronigativity_ev	1.772
PM7_Back_Donation_Energy_ev	-0.924
PM7_Electrophilicity_ev	0.42478138528138526
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-1-(benzylsulfanylmethyl)-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccccc1)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p-1/fC17H22N3O6S/h18-20H/q-1
InChI_3D	1S/C17H23N3O6S/c18-12(17(25)26)6-7-14(21)20-13(16(24)19-8-15(22)23)10-27-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,14,12,13,11,15,6,17,16,7,9,8,10,18,19,20,21,23,25,22,24,26,27/E:(2,3)(4,5)(22,23)(25,26)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCN+NNOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s7;s9;s12;;s8s15;s10s14;s17;s8s13;s7s16;d7;d8;d9;d10;s9;s10;s11s15;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,5.1444,0;0,7.0104,0;-.866,9.5104,0;4.5,6.1444,0;0,3.0104,0;2.5,5.1444,0;-.866,8.5104,0;3.5,5.1444,0;0,5.0104,0;0,6.0104,0;4.5,5.1444,0;5.5,5.1444,0;-.866,7.5104,0;1,6.0104,0;1,4.2783,0;.866,7.5104,0;0,10.0104,0;3.634,6.6444,0;-1.7321,10.0104,0;5.366,6.6444,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;2.5,4.6444,0;2.5,5.6444,0;-.366,8.5104,0;-1.366,8.5104,0;3.5,4.6444,0;3.5,5.6444,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;4.5,4.6444,0;5.5,4.6444,0;5.5,5.6444,0;-1.299,7.2604,0;1.25,6.4434,0;6,5.1444,0;
Duplicates	DB03602_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03602_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03602_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03602_p7.sdf