CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03686_p0_t1 (3973)

Formula C₁₇H₂₁N₄O₈S

MW 441.44

InChIKey OAWORKDPTSAMBZ-NTASNNCTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -2.61

logP 0.2939

PSA 231.56

MR 109.403

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.35053

PM7_Total_Energy_ev -5655.6534

PM7_Electronic_Energy_ev -45202.95619

PM7_Dipole_Debye 12.2632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.735

PM7_LUMO_Energy_ev 1.349

PM7_COSMO_Area_square_ang 396.41

PM7_COSMO_Volue_cubic_ang 499.6

PM7_Electron_Affinity_ev -1.349

PM7_Ionization_Energy_ev 5.735

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -2.193

PM7_Electronigativity_ev 2.193

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 0.6788889045736872

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

SMILES c1cc(ccc1CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])N(=O)=O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)N(=O)=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/fC17H21N4O8S/h18-20H/q-1

InChI_3D 1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,12,13,11,15,5,6,17,16,7,9,8,10,21,18,19,20,24,22,26,25,23,27,28,29,30/E:(1,2)(3,4)(23,24)(26,27)(28,29)/F:m/E:m/CRV:21.5/rA:51cCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s9;s12;;s8s15;s10s14;s8s13;s7s16;s6;s17;s9;s10;d7;d8;d9;d10;d20;d20;s11s15;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.134,0;0,-5,0;.866,-7.5,0;-4.5,-4.134,0;0,-1,0;-2.5,-3.134,0;.866,-6.5,0;-3.5,-3.134,0;0,-3,0;0,-4,0;-4.5,-3.134,0;.866,-5.5,0;-1,-4,0;0,3.0104,0;-5.5,-3.134,0;1.7321,-8,0;-5.366,-4.634,0;-1,-2.2679,0;-.866,-5.5,0;0,-8,0;-3.634,-4.634,0;-.866,3.5104,0;.866,3.5104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-2.5,-2.634,0;-2.5,-3.634,0;.366,-6.5,0;1.366,-6.5,0;-3.5,-2.634,0;-3.5,-3.634,0;-.5,-3,0;.5,-3,0;.5,-4,0;-4.5,-2.634,0;1.299,-5.25,0;-1.25,-4.433,0;-5.5,-2.634,0;-5.5,-3.634,0;-6,-3.134,0;

Duplicates DB03686_p0_t1;DB03686_p7_t0;DB03686_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03686_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03686_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03686_p0_t1.sdf

Formula	C₁₇H₂₁N₄O₈S
MW	441.44
InChIKey	OAWORKDPTSAMBZ-NTASNNCTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-2.61
logP	0.2939
PSA	231.56
MR	109.403
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.35053
PM7_Total_Energy_ev	-5655.6534
PM7_Electronic_Energy_ev	-45202.95619
PM7_Dipole_Debye	12.2632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.735
PM7_LUMO_Energy_ev	1.349
PM7_COSMO_Area_square_ang	396.41
PM7_COSMO_Volue_cubic_ang	499.6
PM7_Electron_Affinity_ev	-1.349
PM7_Ionization_Energy_ev	5.735
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-2.193
PM7_Electronigativity_ev	2.193
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	0.6788889045736872
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[(4-nitrophenyl)methylsulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1CSCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])N(=O)=O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSCc1ccc(cc1)N(=O)=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/fC17H21N4O8S/h18-20H/q-1
InChI_3D	1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p+1/t12-,13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,12,13,11,15,5,6,17,16,7,9,8,10,21,18,19,20,24,22,26,25,23,27,28,29,30/E:(1,2)(3,4)(23,24)(26,27)(28,29)/F:m/E:m/CRV:21.5/rA:51cCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5;s7;s9;s12;;s8s15;s10s14;s8s13;s7s16;s6;s17;s9;s10;d7;d8;d9;d10;d20;d20;s11s15;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s21;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-3.134,0;0,-5,0;.866,-7.5,0;-4.5,-4.134,0;0,-1,0;-2.5,-3.134,0;.866,-6.5,0;-3.5,-3.134,0;0,-3,0;0,-4,0;-4.5,-3.134,0;.866,-5.5,0;-1,-4,0;0,3.0104,0;-5.5,-3.134,0;1.7321,-8,0;-5.366,-4.634,0;-1,-2.2679,0;-.866,-5.5,0;0,-8,0;-3.634,-4.634,0;-.866,3.5104,0;.866,3.5104,0;0,-2,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-2.5,-2.634,0;-2.5,-3.634,0;.366,-6.5,0;1.366,-6.5,0;-3.5,-2.634,0;-3.5,-3.634,0;-.5,-3,0;.5,-3,0;.5,-4,0;-4.5,-2.634,0;1.299,-5.25,0;-1.25,-4.433,0;-5.5,-2.634,0;-5.5,-3.634,0;-6,-3.134,0;
Duplicates	DB03686_p0_t1;DB03686_p7_t0;DB03686_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03686_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03686_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03686_p0_t1.sdf