CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04323_p0 (4633)

Formula C₈H₁₅N₃O₅S

MW 265.28

InChIKey YLODKYYPRFTBNK-ROUYVKNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

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 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -7.92

logP -0.1076

PSA 173.2

MR 62.8071

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.56913

PM7_Total_Energy_ev -3395.95006

PM7_Electronic_Energy_ev -20497.53817

PM7_Dipole_Debye 2.86901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.678

PM7_COSMO_Area_square_ang 270.87

PM7_COSMO_Volue_cubic_ang 296.13

PM7_Electron_Affinity_ev 0.678

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.9475

PM7_Electronigativity_ev 4.9475

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.8665834699613537

OPENEYE_Name (2~{R})-2-amino-3-[(3~{R},5~{R})-5-[(~{S})-amino(carboxy)methyl]isoxazolidin-3-yl]sulfanyl-propanoic acid

SMILES C(=O)(C(C1CC(NO1)SCC(C(=O)O)N)N)O

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

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/h12,14H

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)/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:3,6,8,4,5,7,2,1,11,10,9,16,13,15,12,14,17/rA:32cCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/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;s15;s16;/rC:-2.3118,1.1548,0;4.9127,-.8379,0;;-.3065,.9518,0;1.0015,0,0;2.9571,-.419,0;-1.9056,.241,0;3.9349,-.6285,0;1.3133,.9518,0;-2.8194,-.1652,0;3.7255,-1.6063,0;-1.7235,1.9634,0;5.2202,-1.7895,0;.5008,1.5426,0;-3.3063,1.2599,0;5.5831,-.0959,0;1.9793,-.2095,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;.9488,-.4972,0;2.8524,-.9079,0;3.0619,.0699,0;-1.7025,-.2159,0;4.0397,-.1396,0;1.789,1.1056,0;-2.872,-.6624,0;-3.2238,.1289,0;4.0965,-1.9414,0;3.2497,-1.76,0;-3.5094,1.7168,0;6.072,-.2006,0;

Duplicates DB04323_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p0.sdf

Formula	C₈H₁₅N₃O₅S
MW	265.28
InChIKey	YLODKYYPRFTBNK-ROUYVKNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
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	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-7.92
logP	-0.1076
PSA	173.2
MR	62.8071
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.56913
PM7_Total_Energy_ev	-3395.95006
PM7_Electronic_Energy_ev	-20497.53817
PM7_Dipole_Debye	2.86901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.678
PM7_COSMO_Area_square_ang	270.87
PM7_COSMO_Volue_cubic_ang	296.13
PM7_Electron_Affinity_ev	0.678
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.9475
PM7_Electronigativity_ev	4.9475
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.8665834699613537
OPENEYE_Name	(2~{R})-2-amino-3-[(3~{R},5~{R})-5-[(~{S})-amino(carboxy)methyl]isoxazolidin-3-yl]sulfanyl-propanoic acid
SMILES	C(=O)(C(C1CC(NO1)SCC(C(=O)O)N)N)O
Canonical_SMILES	OC(=O)[C@H](CS[C@H]1NO[C@H](C1)[C@@H](C(=O)O)N)N
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/h12,14H
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)/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:3,6,8,4,5,7,2,1,11,10,9,16,13,15,12,14,17/rA:32cCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHH/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;s15;s16;/rC:-2.3118,1.1548,0;4.9127,-.8379,0;;-.3065,.9518,0;1.0015,0,0;2.9571,-.419,0;-1.9056,.241,0;3.9349,-.6285,0;1.3133,.9518,0;-2.8194,-.1652,0;3.7255,-1.6063,0;-1.7235,1.9634,0;5.2202,-1.7895,0;.5008,1.5426,0;-3.3063,1.2599,0;5.5831,-.0959,0;1.9793,-.2095,0;.0518,-.4973,0;-.4893,-.1031,0;-.5571,1.3845,0;.9488,-.4972,0;2.8524,-.9079,0;3.0619,.0699,0;-1.7025,-.2159,0;4.0397,-.1396,0;1.789,1.1056,0;-2.872,-.6624,0;-3.2238,.1289,0;4.0965,-1.9414,0;3.2497,-1.76,0;-3.5094,1.7168,0;6.072,-.2006,0;
Duplicates	DB04323_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04323_p0.sdf