CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04323_p7 (4634)

Formula C₈H₁₅N₃O₅S

MW 265.28

InChIKey YLODKYYPRFTBNK-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.5

logP -2.9418

PSA 176.44

MR 65.3225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.44983

PM7_Total_Energy_ev -3395.09889

PM7_Electronic_Energy_ev -22663.62723

PM7_Dipole_Debye 17.20491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -1.51

PM7_COSMO_Area_square_ang 237.16

PM7_COSMO_Volue_cubic_ang 278.57

PM7_Electron_Affinity_ev 1.51

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 7.353

PM7_Global_Hardness_ev 3.6765

PM7_Global_Softness_ev 0.27199782401740785

PM7_Chemical_Potential_ev -5.1865

PM7_Electronigativity_ev 5.1865

PM7_Back_Donation_Energy_ev -0.919125

PM7_Electrophilicity_ev 3.658341119271046

OPENEYE_Name (2~{R})-2-azaniumyl-3-[(3~{R},5~{R})-5-[(~{S})-azaniumyl(carboxylato)methyl]isoxazolidin-3-yl]sulfanyl-propanoate

SMILES C(=O)(C(C1CC(NO1)SCC(C(=O)[O-])[NH3+])[NH3+])[O-]

Canonical_SMILES OC(=O)[C@H](CS[C@H]1NO[C@H](C1)[C@@H](C(=O)O)[NH3+])[NH3+]

InChI 1/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/f/h9-10H

InChI_3D 1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/p+2/t3-,4+,5+,6-/m0/s1

AuxInfo 1/1/N:3,6,8,4,5,7,2,1,11,10,9,13,16,12,15,14,17/E:(12,13)(14,15)/F:m/E:m/rA:32cCCCCCCCCNN+N+OOOO-O-SHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4;s2s6;s5;s7;s8;d1;d2;s4s9;s1;s2;s5s6;s3;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s10;s11;/rC:-2.3118,1.1548,0;4.1444,.3494,0;;-.3065,.9518,0;1.0015,0,0;2.9571,-.419,0;-1.9056,.241,0;3.1666,.5588,0;1.3133,.9518,0;-2.8194,-.1652,0;3.3761,1.5367,0;-1.7235,1.9634,0;4.4519,-.6022,0;.5008,1.5426,0;-3.3063,1.2599,0;4.8147,1.0914,0;1.9793,-.2095,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;.9488,-.4972,0;2.8524,-.9079,0;3.446,-.5237,0;-1.7025,-.2159,0;2.6777,.6636,0;1.789,1.1056,0;-2.6163,-.6221,0;-3.0225,.2917,0;2.8872,1.6414,0;3.865,1.4319,0;-3.2763,-.3683,0;3.4808,2.0256,0;

Duplicates DB04323_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p7.sdf

Formula	C₈H₁₅N₃O₅S
MW	265.28
InChIKey	YLODKYYPRFTBNK-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.5
logP	-2.9418
PSA	176.44
MR	65.3225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.44983
PM7_Total_Energy_ev	-3395.09889
PM7_Electronic_Energy_ev	-22663.62723
PM7_Dipole_Debye	17.20491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-1.51
PM7_COSMO_Area_square_ang	237.16
PM7_COSMO_Volue_cubic_ang	278.57
PM7_Electron_Affinity_ev	1.51
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	7.353
PM7_Global_Hardness_ev	3.6765
PM7_Global_Softness_ev	0.27199782401740785
PM7_Chemical_Potential_ev	-5.1865
PM7_Electronigativity_ev	5.1865
PM7_Back_Donation_Energy_ev	-0.919125
PM7_Electrophilicity_ev	3.658341119271046
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[(3~{R},5~{R})-5-[(~{S})-azaniumyl(carboxylato)methyl]isoxazolidin-3-yl]sulfanyl-propanoate
SMILES	C(=O)(C(C1CC(NO1)SCC(C(=O)[O-])[NH3+])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@H](CS[C@H]1NO[C@H](C1)[C@@H](C(=O)O)[NH3+])[NH3+]
InChI	1/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/f/h9-10H
InChI_3D	1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/p+2/t3-,4+,5+,6-/m0/s1
AuxInfo	1/1/N:3,6,8,4,5,7,2,1,11,10,9,13,16,12,15,14,17/E:(12,13)(14,15)/F:m/E:m/rA:32cCCCCCCCCNN+N+OOOO-O-SHHHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4;s2s6;s5;s7;s8;d1;d2;s4s9;s1;s2;s5s6;s3;s3;s4;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s10;s11;/rC:-2.3118,1.1548,0;4.1444,.3494,0;;-.3065,.9518,0;1.0015,0,0;2.9571,-.419,0;-1.9056,.241,0;3.1666,.5588,0;1.3133,.9518,0;-2.8194,-.1652,0;3.3761,1.5367,0;-1.7235,1.9634,0;4.4519,-.6022,0;.5008,1.5426,0;-3.3063,1.2599,0;4.8147,1.0914,0;1.9793,-.2095,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;.9488,-.4972,0;2.8524,-.9079,0;3.446,-.5237,0;-1.7025,-.2159,0;2.6777,.6636,0;1.789,1.1056,0;-2.6163,-.6221,0;-3.0225,.2917,0;2.8872,1.6414,0;3.865,1.4319,0;-3.2763,-.3683,0;3.4808,2.0256,0;
Duplicates	DB04323_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p7.sdf