CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188224 (2530181)

Formula C₁₂H₂₁FO₁₀

MW 344.29

InChIKey NFLGFYKQVSDQKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.3

logP -4.42

PSA 169.3

MR 67.0086

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -479.49482

PM7_Total_Energy_ev -5175.97399

PM7_Electronic_Energy_ev -38168.84862

PM7_Dipole_Debye 3.546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.691

PM7_LUMO_Energy_ev 0.755

PM7_COSMO_Area_square_ang 302.08

PM7_COSMO_Volue_cubic_ang 361.49

PM7_Electron_Affinity_ev -0.755

PM7_Ionization_Energy_ev 10.691

PM7_Energy_Gap_ev 11.446

PM7_Global_Hardness_ev 5.723

PM7_Global_Softness_ev 0.17473353136466888

PM7_Chemical_Potential_ev -4.968

PM7_Electronigativity_ev 4.968

PM7_Back_Donation_Energy_ev -1.43075

PM7_Electrophilicity_ev 2.1563012406080726

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoromethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC2C(C(C(C(O2)CF)O)O)O)CO)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[C@H]2O[C@H](CF)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H21FO10/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-12,14-20H,1-2H2

InChI_3D 1S/C12H21FO10/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-12,14-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

AuxInfo 1/0/N:12,11,8,7,4,3,2,1,6,5,10,9,23,21,18,17,16,15,20,19,14,13,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s6;s11;s9s10;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.8989,1.7373,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;1.2132,2.441,0;4.2446,.7989,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;

Duplicates CHEMBL5188224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188224.sdf

Formula	C₁₂H₂₁FO₁₀
MW	344.29
InChIKey	NFLGFYKQVSDQKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.3
logP	-4.42
PSA	169.3
MR	67.0086
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-479.49482
PM7_Total_Energy_ev	-5175.97399
PM7_Electronic_Energy_ev	-38168.84862
PM7_Dipole_Debye	3.546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.691
PM7_LUMO_Energy_ev	0.755
PM7_COSMO_Area_square_ang	302.08
PM7_COSMO_Volue_cubic_ang	361.49
PM7_Electron_Affinity_ev	-0.755
PM7_Ionization_Energy_ev	10.691
PM7_Energy_Gap_ev	11.446
PM7_Global_Hardness_ev	5.723
PM7_Global_Softness_ev	0.17473353136466888
PM7_Chemical_Potential_ev	-4.968
PM7_Electronigativity_ev	4.968
PM7_Back_Donation_Energy_ev	-1.43075
PM7_Electrophilicity_ev	2.1563012406080726
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{S},5~{S},6~{S})-6-(fluoromethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC2C(C(C(C(O2)CF)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[C@H]2O[C@H](CF)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H21FO10/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-12,14-20H,1-2H2
InChI_3D	1S/C12H21FO10/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-12,14-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
AuxInfo	1/0/N:12,11,8,7,4,3,2,1,6,5,10,9,23,21,18,17,16,15,20,19,14,13,22/rA:44cCCCCCCCCCCCCOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s7s9;s8s10;s1;s2;s3;s4;s5;s6;s11;s9s10;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;2.4264,4.8821,0;-.8675,.4975,0;3.2939,4.3846,0;.8675,.4975,0;1.5589,4.3846,0;-.8675,1.5027,0;3.2939,3.3794,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;3.8989,1.7373,0;0,2.0104,0;2.4264,2.8717,0;1.1236,-1.3417,0;1.3028,6.2237,0;-1.4629,-1.1481,0;3.8893,6.0302,0;2.5912,.7997,0;-.1648,4.0824,0;-1.8182,4.0831,0;1.2132,2.441,0;4.2446,.7989,0;-.321,-.3833,0;2.7475,5.2654,0;-1.36,.5838,0;3.7864,4.2982,0;1.0376,.0273,0;1.3888,4.8548,0;-1.3597,1.4149,0;3.7862,3.4672,0;1.3597,1.4149,0;1.0667,3.4672,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.3681,1.9101,0;3.4298,1.5644,0;.9521,-1.8113,0;1.4743,6.6934,0;-1.9551,-1.2359,0;4.3815,6.118,0;2.9122,.4164,0;-.4858,4.4657,0;-2.311,4.168,0;
Duplicates	CHEMBL5188224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188224.sdf