CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03820 (4109)

Formula C₁₇H₂₅N₄O₇S

MW 429.47

InChIKey LDJWRKFRKCXUDO-QVDQKAOQNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.52

logP -1.2905

PSA 206.05

MR 107.757

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.90757

PM7_Total_Energy_ev -5416.91581

PM7_Electronic_Energy_ev -47440.23613

PM7_Dipole_Debye 9.52979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.826

PM7_LUMO_Energy_ev 1.618

PM7_COSMO_Area_square_ang 372.01

PM7_COSMO_Volue_cubic_ang 493.56

PM7_Electron_Affinity_ev -1.618

PM7_Ionization_Energy_ev 5.826

PM7_Energy_Gap_ev 7.444

PM7_Global_Hardness_ev 3.722

PM7_Global_Softness_ev 0.2686727565824825

PM7_Chemical_Potential_ev -2.104

PM7_Electronigativity_ev 2.104

PM7_Back_Donation_Energy_ev -0.9305

PM7_Electrophilicity_ev 0.5946824288017195

OPENEYE_Name (2~{S},5~{R},6~{R})-6-[[(6~{S})-6-[(2-azaniumylacetyl)amino]-6-carboxylato-hexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

SMILES C1(=O)C(C2N1C(C(S2)(C)C)C(=O)[O-])NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]

Canonical_SMILES [NH3+]CC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C

InChI 1/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/fC17H25N4O7S/h18-20H/q-1

InChI_3D 1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p+1/t8-,11+,12-,14+/m0/s1

AuxInfo 1/1/N:10,11,15,14,16,12,13,17,3,4,6,7,1,8,5,2,9,21,20,19,18,26,27,24,23,28,22,25,29/E:(1,2)(25,26)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s9;s9;s3;s4;s12;s14;s15;s5s16;s1s7s8;s3s6;s4s17;s13;s2;s5;d1;d2;d3;d4;d5;s8s9;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;s21;s21;s21;/rC:0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-7,1,0;-5.5,2.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;-8,1,0;-3.5,.866,0;-4.5,.866,0;-5.5,.866,0;-5.5,1.866,0;1,-1.0001,0;-1,0,0;-6.5,1.866,0;-9,1,0;2.1318,-3.0319,0;-4.634,3.366,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-6.5,.134,0;-6.366,3.366,0;1.9514,.3089,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-2.5,1.366,0;-2.5,.366,0;-8,.5,0;-8,1.5,0;-3.5,1.366,0;-3.5,.366,0;-4.5,1.366,0;-4.5,.366,0;-5.5,.366,0;-6,.866,0;-5,1.866,0;-1.25,-.433,0;-6.75,2.299,0;-9,.5,0;-9,1.5,0;-9.5,1,0;

Duplicates DB03820

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03820.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03820.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03820.sdf

Formula	C₁₇H₂₅N₄O₇S
MW	429.47
InChIKey	LDJWRKFRKCXUDO-QVDQKAOQNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.52
logP	-1.2905
PSA	206.05
MR	107.757
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.90757
PM7_Total_Energy_ev	-5416.91581
PM7_Electronic_Energy_ev	-47440.23613
PM7_Dipole_Debye	9.52979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.826
PM7_LUMO_Energy_ev	1.618
PM7_COSMO_Area_square_ang	372.01
PM7_COSMO_Volue_cubic_ang	493.56
PM7_Electron_Affinity_ev	-1.618
PM7_Ionization_Energy_ev	5.826
PM7_Energy_Gap_ev	7.444
PM7_Global_Hardness_ev	3.722
PM7_Global_Softness_ev	0.2686727565824825
PM7_Chemical_Potential_ev	-2.104
PM7_Electronigativity_ev	2.104
PM7_Back_Donation_Energy_ev	-0.9305
PM7_Electrophilicity_ev	0.5946824288017195
OPENEYE_Name	(2~{S},5~{R},6~{R})-6-[[(6~{S})-6-[(2-azaniumylacetyl)amino]-6-carboxylato-hexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES	C1(=O)C(C2N1C(C(S2)(C)C)C(=O)[O-])NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+]
Canonical_SMILES	[NH3+]CC(=O)N[C@H](C(=O)O)CCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
InChI	1/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/fC17H25N4O7S/h18-20H/q-1
InChI_3D	1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p+1/t8-,11+,12-,14+/m0/s1
AuxInfo	1/1/N:10,11,15,14,16,12,13,17,3,4,6,7,1,8,5,2,9,21,20,19,18,26,27,24,23,28,22,25,29/E:(1,2)(25,26)(27,28)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCNNNN+O-O-OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s9;s9;s3;s4;s12;s14;s15;s5s16;s1s7s8;s3s6;s4s17;s13;s2;s5;d1;d2;d3;d4;d5;s8s9;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s19;s20;s21;s21;s21;/rC:0,-1.0001,0;1.5442,-2.2228,0;-1.5,.866,0;-7,1,0;-5.5,2.866,0;;1.9511,-1.3093,0;1.0001,0,0;2.5392,-.5002,0;3.8398,.6707,0;3.2822,-1.1694,0;-2.5,.866,0;-8,1,0;-3.5,.866,0;-4.5,.866,0;-5.5,.866,0;-5.5,1.866,0;1,-1.0001,0;-1,0,0;-6.5,1.866,0;-9,1,0;2.1318,-3.0319,0;-4.634,3.366,0;-.7071,-1.7072,0;.5497,-2.3271,0;-1,1.7321,0;-6.5,.134,0;-6.366,3.366,0;1.9514,.3089,0;0,.5,0;2.3841,-1.5594,0;.9219,.4939,0;4.1743,.2991,0;3.5053,1.0423,0;4.2114,1.0052,0;3.6169,-.7979,0;2.9476,-1.541,0;3.6538,-1.5041,0;-2.5,1.366,0;-2.5,.366,0;-8,.5,0;-8,1.5,0;-3.5,1.366,0;-3.5,.366,0;-4.5,1.366,0;-4.5,.366,0;-5.5,.366,0;-6,.866,0;-5,1.866,0;-1.25,-.433,0;-6.75,2.299,0;-9,.5,0;-9,1.5,0;-9.5,1,0;
Duplicates	DB03820
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03820.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03820.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03820.sdf