CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01974_p7 (2222)

Formula C₈H₁₃N₃O₅S

MW 263.27

InChIKey BKLXHXYNMPKLBR-XMBMESGPNA-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 3

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -6.23

logP -2.8166

PSA 176.44

MR 64.8485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.17438

PM7_Total_Energy_ev -3366.32586

PM7_Electronic_Energy_ev -19650.31118

PM7_Dipole_Debye 13.23233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev -1.259

PM7_COSMO_Area_square_ang 265.08

PM7_COSMO_Volue_cubic_ang 282.94

PM7_Electron_Affinity_ev 1.259

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 8.291

PM7_Global_Hardness_ev 4.1455

PM7_Global_Softness_ev 0.24122542515981185

PM7_Chemical_Potential_ev -5.4045

PM7_Electronigativity_ev 5.4045

PM7_Back_Donation_Energy_ev -1.036375

PM7_Electrophilicity_ev 3.52293091906887

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

SMILES C1=C(ONC1SCC(C(=O)[O-])[NH3+])C(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CS[C@H]1NOC(=C1)[C@@H](C(=O)O)[NH3+])[NH3+]

InChI 1/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/f/h9-10H

InChI_3D 1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/p+2/t3-,5+,6-/m0/s1

AuxInfo 1/1/N:1,6,8,2,5,7,4,3,11,10,9,13,16,12,15,14,17/E:(12,13)(14,15)/F:m/E:m/rA:30cCCCCCCCCNN+N+OOOO-O-SHHHHHHHHHHHHH/rB:d1;;;s1;;s2s3;s4s6;s5;s7;s8;d3;d4;s2s9;s3;s4;s5s6;s1;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s10;s11;/rC:;-.3065,.9518,0;-2.2089,1.5691,0;4.1444,.3494,0;1.0015,0,0;2.9571,-.419,0;-1.2577,1.2604,0;3.1666,.5588,0;1.3133,.9518,0;-.9491,2.2116,0;3.3761,1.5367,0;-2.4172,2.5471,0;4.4519,-.6022,0;.5008,1.5426,0;-2.9517,.8996,0;4.8147,1.0914,0;1.9793,-.2095,0;-.2944,-.4041,0;.9488,-.4972,0;2.8524,-.9079,0;3.446,-.5237,0;-1.412,.7848,0;2.6777,.6636,0;1.789,1.1056,0;-1.4247,2.3659,0;-.4735,2.0573,0;2.8872,1.6414,0;3.865,1.4319,0;-.7947,2.6872,0;3.4808,2.0256,0;

Duplicates DB01974_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p7.sdf

Formula	C₈H₁₃N₃O₅S
MW	263.27
InChIKey	BKLXHXYNMPKLBR-XMBMESGPNA-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	3
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-6.23
logP	-2.8166
PSA	176.44
MR	64.8485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.17438
PM7_Total_Energy_ev	-3366.32586
PM7_Electronic_Energy_ev	-19650.31118
PM7_Dipole_Debye	13.23233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	-1.259
PM7_COSMO_Area_square_ang	265.08
PM7_COSMO_Volue_cubic_ang	282.94
PM7_Electron_Affinity_ev	1.259
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	8.291
PM7_Global_Hardness_ev	4.1455
PM7_Global_Softness_ev	0.24122542515981185
PM7_Chemical_Potential_ev	-5.4045
PM7_Electronigativity_ev	5.4045
PM7_Back_Donation_Energy_ev	-1.036375
PM7_Electrophilicity_ev	3.52293091906887
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[[(3~{R})-5-[(~{S})-azaniumyl(carboxylato)methyl]-2,3-dihydroisoxazol-3-yl]sulfanyl]propanoate
SMILES	C1=C(ONC1SCC(C(=O)[O-])[NH3+])C(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CS[C@H]1NOC(=C1)[C@@H](C(=O)O)[NH3+])[NH3+]
InChI	1/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/f/h9-10H
InChI_3D	1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/p+2/t3-,5+,6-/m0/s1
AuxInfo	1/1/N:1,6,8,2,5,7,4,3,11,10,9,13,16,12,15,14,17/E:(12,13)(14,15)/F:m/E:m/rA:30cCCCCCCCCNN+N+OOOO-O-SHHHHHHHHHHHHH/rB:d1;;;s1;;s2s3;s4s6;s5;s7;s8;d3;d4;s2s9;s3;s4;s5s6;s1;s5;s6;s6;s7;s8;s9;s10;s10;s11;s11;s10;s11;/rC:;-.3065,.9518,0;-2.2089,1.5691,0;4.1444,.3494,0;1.0015,0,0;2.9571,-.419,0;-1.2577,1.2604,0;3.1666,.5588,0;1.3133,.9518,0;-.9491,2.2116,0;3.3761,1.5367,0;-2.4172,2.5471,0;4.4519,-.6022,0;.5008,1.5426,0;-2.9517,.8996,0;4.8147,1.0914,0;1.9793,-.2095,0;-.2944,-.4041,0;.9488,-.4972,0;2.8524,-.9079,0;3.446,-.5237,0;-1.412,.7848,0;2.6777,.6636,0;1.789,1.1056,0;-1.4247,2.3659,0;-.4735,2.0573,0;2.8872,1.6414,0;3.865,1.4319,0;-.7947,2.6872,0;3.4808,2.0256,0;
Duplicates	DB01974_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01974_p7.sdf