CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04211 (4520)

Formula C₁₁H₁₈FNO₉

MW 327.26

InChIKey ALJLGESFXXDPKH-QIQWJDNKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -4

logP -3.5329

PSA 176.78

MR 64.6335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.47631

PM7_Total_Energy_ev -4904.37141

PM7_Electronic_Energy_ev -34611.20249

PM7_Dipole_Debye 3.67463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -0.236

PM7_COSMO_Area_square_ang 299.41

PM7_COSMO_Volue_cubic_ang 347.71

PM7_Electron_Affinity_ev 0.236

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 10.051

PM7_Global_Hardness_ev 5.0255

PM7_Global_Softness_ev 0.19898517560441747

PM7_Chemical_Potential_ev -5.2615

PM7_Electronigativity_ev 5.2615

PM7_Back_Donation_Energy_ev -1.256375

PM7_Electrophilicity_ev 2.7542913391702317

OPENEYE_Name (2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1(C(C(C(C(O1)C(C(CO)O)O)NC(=O)C)O)F)O)O

Canonical_SMILES OC[C@H]([C@H]([C@@H]1O[C@](O)(C(=O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O)F)O)O

InChI 1/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/f/h13,19H

InChI_3D 1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1

AuxInfo 1/1/N:8,9,2,11,3,10,4,6,5,1,7,22,12,19,14,21,20,17,13,16,18,15/E:(19,20)/F:8,9,2,11,3,10,4,6,5,1,7,22,12,19,14,21,20,17,16,13,18,15/rA:40cCCCCCCCCCCCNOOOOOOOOOFHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s2;;s6;s9s10;s2s3;d1;d2;s6s7;s1;s4;s7;s9;s10;s11;s5;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;/rC:1.2132,2.441,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0916,-.5589,0;-2.9415,3.1644,0;-2.5903,1.1954,0;-2.7659,2.1799,0;-1.4629,-1.1481,0;2.1987,2.6108,0;-2.7875,-2.264,0;0,2.0104,0;.5734,3.2096,0;1.1236,-1.3417,0;2.5903,1.1954,0;-3.1171,4.1488,0;-3.5748,1.0198,0;-1.7814,2.3555,0;1.8525,.6702,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-3.4337,3.0766,0;-2.4493,3.2521,0;-2.5025,.7032,0;-3.2581,2.0921,0;-1.1407,-1.5305,0;.7463,3.6788,0;.9521,-1.8113,0;2.9125,1.5778,0;-3.5872,4.3189,0;-3.8969,1.4022,0;-1.6113,2.8257,0;

Duplicates DB04211

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04211.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04211.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04211.sdf

Formula	C₁₁H₁₈FNO₉
MW	327.26
InChIKey	ALJLGESFXXDPKH-QIQWJDNKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-4
logP	-3.5329
PSA	176.78
MR	64.6335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.47631
PM7_Total_Energy_ev	-4904.37141
PM7_Electronic_Energy_ev	-34611.20249
PM7_Dipole_Debye	3.67463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-0.236
PM7_COSMO_Area_square_ang	299.41
PM7_COSMO_Volue_cubic_ang	347.71
PM7_Electron_Affinity_ev	0.236
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	10.051
PM7_Global_Hardness_ev	5.0255
PM7_Global_Softness_ev	0.19898517560441747
PM7_Chemical_Potential_ev	-5.2615
PM7_Electronigativity_ev	5.2615
PM7_Back_Donation_Energy_ev	-1.256375
PM7_Electrophilicity_ev	2.7542913391702317
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1~{R},2~{R})-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1(C(C(C(C(O1)C(C(CO)O)O)NC(=O)C)O)F)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H]1O[C@](O)(C(=O)O)[C@@H]([C@@H]([C@H]1NC(=O)C)O)F)O)O
InChI	1/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/f/h13,19H
InChI_3D	1S/C11H18FNO9/c1-3(15)13-5-7(18)9(12)11(21,10(19)20)22-8(5)6(17)4(16)2-14/h4-9,14,16-18,21H,2H2,1H3,(H,13,15)(H,19,20)/t4-,5-,6-,7-,8-,9-,11+/m1/s1
AuxInfo	1/1/N:8,9,2,11,3,10,4,6,5,1,7,22,12,19,14,21,20,17,13,16,18,15/E:(19,20)/F:8,9,2,11,3,10,4,6,5,1,7,22,12,19,14,21,20,17,16,13,18,15/rA:40cCCCCCCCCCCCNOOOOOOOOOFHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s2;;s6;s9s10;s2s3;d1;d2;s6s7;s1;s4;s7;s9;s10;s11;s5;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s11;s12;s16;s17;s18;s19;s20;s21;/rC:1.2132,2.441,0;-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.0916,-.5589,0;-2.9415,3.1644,0;-2.5903,1.1954,0;-2.7659,2.1799,0;-1.4629,-1.1481,0;2.1987,2.6108,0;-2.7875,-2.264,0;0,2.0104,0;.5734,3.2096,0;1.1236,-1.3417,0;2.5903,1.1954,0;-3.1171,4.1488,0;-3.5748,1.0198,0;-1.7814,2.3555,0;1.8525,.6702,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-3.4337,3.0766,0;-2.4493,3.2521,0;-2.5025,.7032,0;-3.2581,2.0921,0;-1.1407,-1.5305,0;.7463,3.6788,0;.9521,-1.8113,0;2.9125,1.5778,0;-3.5872,4.3189,0;-3.8969,1.4022,0;-1.6113,2.8257,0;
Duplicates	DB04211
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04211.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04211.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04211.sdf