CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03371_p7 (3657)

Formula C₁₀H₁₆FNO₈

MW 297.24

InChIKey DAZJIIGIBQQBAL-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.99

logP -3.2589

PSA 161.16

MR 59.7513

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -374.84275

PM7_Total_Energy_ev -4458.1803

PM7_Electronic_Energy_ev -29205.39339

PM7_Dipole_Debye 15.33784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.146

PM7_LUMO_Energy_ev -0.339

PM7_COSMO_Area_square_ang 276.37

PM7_COSMO_Volue_cubic_ang 310.25

PM7_Electron_Affinity_ev 0.339

PM7_Ionization_Energy_ev 9.146

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 2.5537988247984558

OPENEYE_Name (2~{S})-2-azaniumyl-5-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])OC1C(C(C(O1)CO)O)(O)F

Canonical_SMILES OC[C@H]1O[C@@H]([C@@]([C@@H]1O)(O)F)OC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C10H16FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-5,7,9,13,15,18H,1-3,12H2,(H,16,17)/f/h12H

InChI_3D 1S/C10H16FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-5,7,9,13,15,18H,1-3,12H2,(H,16,17)/p+1/t4-,5+,7+,9+,10+/m0/s1

AuxInfo 1/1/N:9,7,8,10,4,1,3,2,5,6,20,11,18,12,16,13,15,17,14,19/E:(16,17)/F:m/E:m/rA:36cCCCCCCCCCCN+OOOO-OOOOFHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1;s4;s7;s2s9;s10;d1;d2;s4s5;s2;s3;s6;s8;s1s5;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s16;s17;s18;s11;/rC:3.7208,.8236,0;6.051,-1.3142,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.6336,.4153,0;-1.1837,2.4661,0;5.5465,.007,0;6.4593,-.4014,0;7.3722,-.8097,0;3.618,1.8183,0;5.0563,-1.417,0;.5008,1.5426,0;6.6374,-2.1242,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.9108,.2372,0;.8962,-.9944,0;-.4893,-.1031,0;-.7634,.7487,0;1.5638,1.3845,0;4.8378,.8717,0;4.4295,-.0411,0;-1.6163,2.2155,0;-.751,2.7167,0;5.7506,.4634,0;5.3423,-.4495,0;6.6635,.0551,0;7.5763,-.3533,0;7.168,-1.2661,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;7.8286,-1.0139,0;

Duplicates DB03371_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p7.sdf

Formula	C₁₀H₁₆FNO₈
MW	297.24
InChIKey	DAZJIIGIBQQBAL-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.99
logP	-3.2589
PSA	161.16
MR	59.7513
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-374.84275
PM7_Total_Energy_ev	-4458.1803
PM7_Electronic_Energy_ev	-29205.39339
PM7_Dipole_Debye	15.33784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.146
PM7_LUMO_Energy_ev	-0.339
PM7_COSMO_Area_square_ang	276.37
PM7_COSMO_Volue_cubic_ang	310.25
PM7_Electron_Affinity_ev	0.339
PM7_Ionization_Energy_ev	9.146
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	2.5537988247984558
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])OC1C(C(C(O1)CO)O)(O)F
Canonical_SMILES	OC[C@H]1O[C@@H]([C@@]([C@@H]1O)(O)F)OC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C10H16FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-5,7,9,13,15,18H,1-3,12H2,(H,16,17)/f/h12H
InChI_3D	1S/C10H16FNO8/c11-10(18)7(15)5(3-13)19-9(10)20-6(14)2-1-4(12)8(16)17/h4-5,7,9,13,15,18H,1-3,12H2,(H,16,17)/p+1/t4-,5+,7+,9+,10+/m0/s1
AuxInfo	1/1/N:9,7,8,10,4,1,3,2,5,6,20,11,18,12,16,13,15,17,14,19/E:(16,17)/F:m/E:m/rA:36cCCCCCCCCCCN+OOOO-OOOOFHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1;s4;s7;s2s9;s10;d1;d2;s4s5;s2;s3;s6;s8;s1s5;s6;s3;s4;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s16;s17;s18;s11;/rC:3.7208,.8236,0;6.051,-1.3142,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;4.6336,.4153,0;-1.1837,2.4661,0;5.5465,.007,0;6.4593,-.4014,0;7.3722,-.8097,0;3.618,1.8183,0;5.0563,-1.417,0;.5008,1.5426,0;6.6374,-2.1242,0;.1814,-1.7406,0;1.9793,-.2095,0;-1.6849,3.3314,0;2.9108,.2372,0;.8962,-.9944,0;-.4893,-.1031,0;-.7634,.7487,0;1.5638,1.3845,0;4.8378,.8717,0;4.4295,-.0411,0;-1.6163,2.2155,0;-.751,2.7167,0;5.7506,.4634,0;5.3423,-.4495,0;6.6635,.0551,0;7.5763,-.3533,0;7.168,-1.2661,0;-.2234,-2.0341,0;2.1331,-.6853,0;-2.1849,3.3307,0;7.8286,-1.0139,0;
Duplicates	DB03371_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p7.sdf