CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04671_p0 (4989)

Formula C₉H₁₉N₄O₄S

MW 279.33

InChIKey FBDBZWJNHYXEKT-LABWONOGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -7.74

logP -0.6779

PSA 191.94

MR 69.5765

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.23693

PM7_Total_Energy_ev -3459.28365

PM7_Electronic_Energy_ev -23451.13791

PM7_Dipole_Debye 4.92422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.535

PM7_LUMO_Energy_ev -4.029

PM7_COSMO_Area_square_ang 277.93

PM7_COSMO_Volue_cubic_ang 326.4

PM7_Electron_Affinity_ev 4.029

PM7_Ionization_Energy_ev 12.535

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -8.282

PM7_Electronigativity_ev 8.282

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 8.063898894897719

OPENEYE_Name [(1~{S})-4-[(~{E})-[amino-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-methylene]amino]-1-carboxy-butyl]ammonium

SMILES C(=O)(C(CSC(=NCCCC(C(=O)O)[NH3+])N)N)O

Canonical_SMILES N/C(=NCCC[C@@H](C(=O)O)[NH3+])/SC[C@@H](C(=O)O)N

InChI 1/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/fC9H19N4O4S/h10,14,16H,12H2/q+1

InChI_3D 1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,9,8,2,1,3,13,12,11,10,15,17,14,16,18/E:(14,15)(16,17)/F:4,5,6,7,9,8,2,1,3,13,12,11,10,17,15,16,14,18/rA:37cCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s7;s2s5;w3s6;s3;s8;s9;d1;d2;s1;s2;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s16;s17;/rC:;2.866,-6.4282,0;-1,-3.4641,0;1,-5.1962,0;1.5,-6.0622,0;.5,-4.3301,0;-1,-1.7321,0;-.5,-.866,0;2,-6.9282,0;0,-3.4641,0;-1.5,-4.3301,0;.366,-1.366,0;2.5,-7.7942,0;1,0,0;2.866,-5.4282,0;-.5,.866,0;3.7321,-6.9282,0;-1.5,-2.5981,0;1.433,-4.9462,0;.567,-5.4462,0;1.067,-6.3122,0;1.933,-5.8122,0;.933,-4.0801,0;.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;1.567,-7.1782,0;-1.25,-4.7631,0;-2,-4.3301,0;.799,-1.116,0;.366,-1.866,0;2.067,-8.0442,0;2.933,-7.5442,0;2.75,-8.2272,0;-.25,1.299,0;4.1651,-6.6782,0;

Duplicates DB04671_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04671_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04671_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04671_p0.sdf

Formula	C₉H₁₉N₄O₄S
MW	279.33
InChIKey	FBDBZWJNHYXEKT-LABWONOGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-7.74
logP	-0.6779
PSA	191.94
MR	69.5765
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.23693
PM7_Total_Energy_ev	-3459.28365
PM7_Electronic_Energy_ev	-23451.13791
PM7_Dipole_Debye	4.92422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.535
PM7_LUMO_Energy_ev	-4.029
PM7_COSMO_Area_square_ang	277.93
PM7_COSMO_Volue_cubic_ang	326.4
PM7_Electron_Affinity_ev	4.029
PM7_Ionization_Energy_ev	12.535
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-8.282
PM7_Electronigativity_ev	8.282
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	8.063898894897719
OPENEYE_Name	[(1~{S})-4-[(~{E})-[amino-[(2~{R})-2-amino-2-carboxy-ethyl]sulfanyl-methylene]amino]-1-carboxy-butyl]ammonium
SMILES	C(=O)(C(CSC(=NCCCC(C(=O)O)[NH3+])N)N)O
Canonical_SMILES	N/C(=NCCC[C@@H](C(=O)O)[NH3+])/SC[C@@H](C(=O)O)N
InChI	1/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/fC9H19N4O4S/h10,14,16H,12H2/q+1
InChI_3D	1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/p+1/t5-,6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,9,8,2,1,3,13,12,11,10,15,17,14,16,18/E:(14,15)(16,17)/F:4,5,6,7,9,8,2,1,3,13,12,11,10,17,15,16,14,18/rA:37cCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;;s1s7;s2s5;w3s6;s3;s8;s9;d1;d2;s1;s2;s3s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s13;s13;s16;s17;/rC:;2.866,-6.4282,0;-1,-3.4641,0;1,-5.1962,0;1.5,-6.0622,0;.5,-4.3301,0;-1,-1.7321,0;-.5,-.866,0;2,-6.9282,0;0,-3.4641,0;-1.5,-4.3301,0;.366,-1.366,0;2.5,-7.7942,0;1,0,0;2.866,-5.4282,0;-.5,.866,0;3.7321,-6.9282,0;-1.5,-2.5981,0;1.433,-4.9462,0;.567,-5.4462,0;1.067,-6.3122,0;1.933,-5.8122,0;.933,-4.0801,0;.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;1.567,-7.1782,0;-1.25,-4.7631,0;-2,-4.3301,0;.799,-1.116,0;.366,-1.866,0;2.067,-8.0442,0;2.933,-7.5442,0;2.75,-8.2272,0;-.25,1.299,0;4.1651,-6.6782,0;
Duplicates	DB04671_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04671_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04671_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04671_p0.sdf