CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02458_p7 (2727)

Formula C₁₆H₁₈N₅O₁₀S

MW 472.41

InChIKey FXEUKVKGTKDDIQ-NVUIJBKINA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 15

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 15

Lipinski_Violations 1

XLogP3 0

XLogP -2.76

logP 0.5842

PSA 277.38

MR 112.582

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.2884

PM7_Total_Energy_ev -6265.69895

PM7_Electronic_Energy_ev -50254.12396

PM7_Dipole_Debye 19.59915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.697

PM7_LUMO_Energy_ev 0.821

PM7_COSMO_Area_square_ang 408.67

PM7_COSMO_Volue_cubic_ang 504.47

PM7_Electron_Affinity_ev -0.821

PM7_Ionization_Energy_ev 5.697

PM7_Energy_Gap_ev 6.518

PM7_Global_Hardness_ev 3.259

PM7_Global_Softness_ev 0.3068425897514575

PM7_Chemical_Potential_ev -2.438

PM7_Electronigativity_ev 2.438

PM7_Back_Donation_Energy_ev -0.81475

PM7_Electrophilicity_ev 0.911912243019331

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/fC16H18N5O10S/h17-19H/q-1

InChI_3D 1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,22,24,30,23,25,31,26,27,28,29,32/E:(23,24)(26,27)(28,29)(30,31)/F:m/E:m/CRV:20.5,21.5/rA:50cCCCCCCCCCCCCCCCCN+NNNNOOOOOOOOO-O-SHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;s9;s11;;s8s14;s10s13;s16;s8s12;s7s15;s4;s5;d7;d8;d9;d10;d20;d20;d21;d21;s9;s10;s6s14;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;.4019,7.9745,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;1.7679,8.3405,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-.4641,7.4745,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-6.0622,4.5104,0;.4019,8.9745,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;1.701,7.2245,0;1.3349,8.5905,0;2.201,8.0905,0;-3.4641,3.5104,0;-1.4821,5.3094,0;2.0179,8.7735,0;

Duplicates DB02458_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p7.sdf

Formula	C₁₆H₁₈N₅O₁₀S
MW	472.41
InChIKey	FXEUKVKGTKDDIQ-NVUIJBKINA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	15
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	15
Lipinski_Violations	1
XLogP3	0
XLogP	-2.76
logP	0.5842
PSA	277.38
MR	112.582
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.2884
PM7_Total_Energy_ev	-6265.69895
PM7_Electronic_Energy_ev	-50254.12396
PM7_Dipole_Debye	19.59915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.697
PM7_LUMO_Energy_ev	0.821
PM7_COSMO_Area_square_ang	408.67
PM7_COSMO_Volue_cubic_ang	504.47
PM7_Electron_Affinity_ev	-0.821
PM7_Ionization_Energy_ev	5.697
PM7_Energy_Gap_ev	6.518
PM7_Global_Hardness_ev	3.259
PM7_Global_Softness_ev	0.3068425897514575
PM7_Chemical_Potential_ev	-2.438
PM7_Electronigativity_ev	2.438
PM7_Back_Donation_Energy_ev	-0.81475
PM7_Electrophilicity_ev	0.911912243019331
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[(2,4-dinitrophenyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(c(cc1N(=O)=O)N(=O)=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSc1ccc(cc1N(=O)=O)N(=O)=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p-1/fC16H18N5O10S/h17-19H/q-1
InChI_3D	1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:1,13,2,11,3,12,14,4,16,15,5,6,7,9,8,10,17,18,19,20,21,22,24,30,23,25,31,26,27,28,29,32/E:(23,24)(26,27)(28,29)(30,31)/F:m/E:m/CRV:20.5,21.5/rA:50cCCCCCCCCCCCCCCCCN+NNNNOOOOOOOOO-O-SHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s7;s9;s11;;s8s14;s10s13;s16;s8s12;s7s15;s4;s5;d7;d8;d9;d10;d20;d20;d21;d21;s9;s10;s6s14;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;s17;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;.4019,7.9745,0;.2679,5.7425,0;-4.3301,4.5104,0;.7679,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;1.2679,7.4745,0;1.7679,8.3405,0;-3.4641,4.0104,0;-1.2321,4.8764,0;0,-1,0;1.735,2.0001,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-.4641,7.4745,0;.866,-1.5,0;-.866,-1.5,0;1.7379,3.0001,0;2.5995,1.4976,0;-6.0622,4.5104,0;.4019,8.9745,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;1.701,7.2245,0;1.3349,8.5905,0;2.201,8.0905,0;-3.4641,3.5104,0;-1.4821,5.3094,0;2.0179,8.7735,0;
Duplicates	DB02458_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02458_p7.sdf