CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03371_p0 (3656)

Formula C₁₀H₁₆FNO₈

MW 297.24

InChIKey DAZJIIGIBQQBAL-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 36

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 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -4.7

logP -1.8418

PSA 159.54

MR 58.4936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.49348

PM7_Total_Energy_ev -4458.99161

PM7_Electronic_Energy_ev -28984.03283

PM7_Dipole_Debye 1.1229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.396

PM7_LUMO_Energy_ev 0.356

PM7_COSMO_Area_square_ang 282.03

PM7_COSMO_Volue_cubic_ang 324.91

PM7_Electron_Affinity_ev -0.356

PM7_Ionization_Energy_ev 10.396

PM7_Energy_Gap_ev 10.752

PM7_Global_Hardness_ev 5.376

PM7_Global_Softness_ev 0.18601190476190477

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -1.344

PM7_Electrophilicity_ev 2.3437872023809523

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

SMILES C(=O)(CCC(C(=O)O)N)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)N

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/h16H

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)/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:9,7,8,10,4,1,3,2,5,6,20,11,18,12,16,15,13,17,14,19/rA:36cCCCCCCCCCCNOOOOOOOOFHHHHHHHHHHHHHHHH/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;s15;s16;s17;s18;/rC:1.3151,2.6838,0;3.3188,6.1458,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.8161,3.5493,0;-1.1837,2.4661,0;2.317,4.4148,0;2.8179,5.2803,0;3.6834,4.7794,0;.3151,2.6849,0;4.3188,6.1448,0;.5008,1.5426,0;2.8198,7.0124,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;1.8142,1.8173,0;.8962,-.9944,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;1.3833,3.7998,0;2.2488,3.2989,0;-1.6163,2.2155,0;-.751,2.7167,0;1.8842,4.6653,0;2.7497,4.1644,0;2.3852,5.5308,0;4.1167,5.0289,0;3.6829,4.2794,0;3.0702,7.4451,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;

Duplicates DB03371_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p0.sdf

Formula	C₁₀H₁₆FNO₈
MW	297.24
InChIKey	DAZJIIGIBQQBAL-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	36
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	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-4.7
logP	-1.8418
PSA	159.54
MR	58.4936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.49348
PM7_Total_Energy_ev	-4458.99161
PM7_Electronic_Energy_ev	-28984.03283
PM7_Dipole_Debye	1.1229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.396
PM7_LUMO_Energy_ev	0.356
PM7_COSMO_Area_square_ang	282.03
PM7_COSMO_Volue_cubic_ang	324.91
PM7_Electron_Affinity_ev	-0.356
PM7_Ionization_Energy_ev	10.396
PM7_Energy_Gap_ev	10.752
PM7_Global_Hardness_ev	5.376
PM7_Global_Softness_ev	0.18601190476190477
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-1.344
PM7_Electrophilicity_ev	2.3437872023809523
OPENEYE_Name	(2~{S})-2-amino-5-[(2~{R},3~{S},4~{R},5~{R})-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-5-oxo-pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)N)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)N
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/h16H
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)/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:9,7,8,10,4,1,3,2,5,6,20,11,18,12,16,15,13,17,14,19/rA:36cCCCCCCCCCCNOOOOOOOOFHHHHHHHHHHHHHHHH/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;s15;s16;s17;s18;/rC:1.3151,2.6838,0;3.3188,6.1458,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.8161,3.5493,0;-1.1837,2.4661,0;2.317,4.4148,0;2.8179,5.2803,0;3.6834,4.7794,0;.3151,2.6849,0;4.3188,6.1448,0;.5008,1.5426,0;2.8198,7.0124,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6849,3.3314,0;1.8142,1.8173,0;.8962,-.9944,0;-.4893,-.1031,0;-.7634,.7487,0;1.7697,.7476,0;1.3833,3.7998,0;2.2488,3.2989,0;-1.6163,2.2155,0;-.751,2.7167,0;1.8842,4.6653,0;2.7497,4.1644,0;2.3852,5.5308,0;4.1167,5.0289,0;3.6829,4.2794,0;3.0702,7.4451,0;-.2234,-2.0341,0;2.8664,-.8424,0;-2.1849,3.3307,0;
Duplicates	DB03371_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03371_p0.sdf