CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105203_s0 (5396)

Formula C₉H₁₄F₃NO₆

MW 289.21

InChIKey LXPINBJVPAUTCY-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -2.1018

PSA 119.25

MR 52.1879

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.28306

PM7_Total_Energy_ev -4650.10227

PM7_Electronic_Energy_ev -27788.36741

PM7_Dipole_Debye 6.1564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev 0.573

PM7_COSMO_Area_square_ang 263.48

PM7_COSMO_Volue_cubic_ang 298.03

PM7_Electron_Affinity_ev -0.573

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 10.739

PM7_Global_Hardness_ev 5.3695

PM7_Global_Softness_ev 0.1862370798025887

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.342375

PM7_Electrophilicity_ev 2.142323517087252

OPENEYE_Name (2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)-~{N}-(2,2,2-trifluoroethyl)tetrahydropyran-2-carboxamide

SMILES C(=O)(C1C(C(C(C(O1)CO)O)O)O)NCC(F)(F)F

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

InChI 1/C9H14F3NO6/c10-9(11,12)2-13-8(18)7-6(17)5(16)4(15)3(1-14)19-7/h3-7,14-17H,1-2H2,(H,13,18)/f/h13H

InChI_3D 1S/C9H14F3NO6/c10-9(11,12)2-13-8(18)7-6(17)5(16)4(15)3(1-14)19-7/h3-7,14-17H,1-2H2,(H,13,18)/t3-,4+,5+,6+,7+/m0/s1

AuxInfo 1/1/N:7,8,6,5,4,3,2,1,9,17,18,19,10,16,15,14,13,11,12/E:(10,11,12)/F:m/E:m/rA:33cCCCCCCCCCNOOOOOOFFFHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;s8;s1s8;d1;s2s6;s3;s4;s5;s7;s9;s9;s9;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s13;s14;s15;s16;/rC:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-4.2191,1.7846,0;-5.2035,1.609,0;-3.2346,1.9602,0;-2.9305,.2551,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-5.3791,2.5935,0;-5.0279,.6246,0;-6.188,1.4335,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.1313,1.2924,0;-4.3069,2.2769,0;-3.0645,2.4304,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates CHEMBL105203_s0;CHEMBL132199;CHEMBL3351146

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105203_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105203_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105203_s0.sdf

Formula	C₉H₁₄F₃NO₆
MW	289.21
InChIKey	LXPINBJVPAUTCY-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-2.1018
PSA	119.25
MR	52.1879
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.28306
PM7_Total_Energy_ev	-4650.10227
PM7_Electronic_Energy_ev	-27788.36741
PM7_Dipole_Debye	6.1564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	0.573
PM7_COSMO_Area_square_ang	263.48
PM7_COSMO_Volue_cubic_ang	298.03
PM7_Electron_Affinity_ev	-0.573
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	10.739
PM7_Global_Hardness_ev	5.3695
PM7_Global_Softness_ev	0.1862370798025887
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.342375
PM7_Electrophilicity_ev	2.142323517087252
OPENEYE_Name	(2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)-~{N}-(2,2,2-trifluoroethyl)tetrahydropyran-2-carboxamide
SMILES	C(=O)(C1C(C(C(C(O1)CO)O)O)O)NCC(F)(F)F
Canonical_SMILES	OC[C@@H]1O[C@@H](C(=O)NCC(F)(F)F)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C9H14F3NO6/c10-9(11,12)2-13-8(18)7-6(17)5(16)4(15)3(1-14)19-7/h3-7,14-17H,1-2H2,(H,13,18)/f/h13H
InChI_3D	1S/C9H14F3NO6/c10-9(11,12)2-13-8(18)7-6(17)5(16)4(15)3(1-14)19-7/h3-7,14-17H,1-2H2,(H,13,18)/t3-,4+,5+,6+,7+/m0/s1
AuxInfo	1/1/N:7,8,6,5,4,3,2,1,9,17,18,19,10,16,15,14,13,11,12/E:(10,11,12)/F:m/E:m/rA:33cCCCCCCCCCNOOOOOOFFFHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;;s8;s1s8;d1;s2s6;s3;s4;s5;s7;s9;s9;s9;s2;s3;s4;s5;s6;s7;s7;s8;s8;s10;s13;s14;s15;s16;/rC:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;-4.2191,1.7846,0;-5.2035,1.609,0;-3.2346,1.9602,0;-2.9305,.2551,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-5.3791,2.5935,0;-5.0279,.6246,0;-6.188,1.4335,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.1313,1.2924,0;-4.3069,2.2769,0;-3.0645,2.4304,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	CHEMBL105203_s0;CHEMBL132199;CHEMBL3351146
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105203_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105203_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105203_s0.sdf