CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196218_p0 (2538975)

Formula C₁₁H₁₀F₅NO₃

MW 299.2

InChIKey XZLYKPOZRXVJSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 0.2235

PSA 72.72

MR 58.3971

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.3851

PM7_Total_Energy_ev -4884.99106

PM7_Electronic_Energy_ev -28729.01723

PM7_Dipole_Debye 3.7056

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.947

PM7_LUMO_Energy_ev -1.255

PM7_COSMO_Area_square_ang 253.07

PM7_COSMO_Volue_cubic_ang 290.1

PM7_Electron_Affinity_ev 1.255

PM7_Ionization_Energy_ev 9.947

PM7_Energy_Gap_ev 8.692

PM7_Global_Hardness_ev 4.346

PM7_Global_Softness_ev 0.2300966405890474

PM7_Chemical_Potential_ev -5.601

PM7_Electronigativity_ev 5.601

PM7_Back_Donation_Energy_ev -1.0865

PM7_Electrophilicity_ev 3.6092039806718823

OPENEYE_Name (2~{S},3~{S},4~{S})-2-(hydroxymethyl)-2-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-3,4-diol

SMILES c1(c(c(c(c(c1F)F)F)F)F)C2(C(C(CN2)O)O)CO

Canonical_SMILES OC[C@@]1(NC[C@@H]([C@H]1O)O)c1c(F)c(F)c(c(c1F)F)F

InChI 1/C11H10F5NO3/c12-5-4(6(13)8(15)9(16)7(5)14)11(2-18)10(20)3(19)1-17-11/h3,10,17-20H,1-2H2

InChI_3D 1S/C11H10F5NO3/c12-5-4(6(13)8(15)9(16)7(5)14)11(2-18)10(20)3(19)1-17-11/h3,10,17-20H,1-2H2/t3-,10+,11+/m0/s1

AuxInfo 1/0/N:7,11,8,1,2,3,4,5,6,9,10,16,17,18,19,20,12,15,13,14/E:(5,6)(7,8)(12,13)(14,15)/rA:30cCCCCCCCCCCCNOOOFFFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s1s9;s10;s7s10;s8;s9;s11;s2;s3;s4;s5;s6;s7;s7;s8;s9;s11;s11;s12;s13;s14;s15;/rC:2.1899,2.4664,0;1.6883,3.3315,0;3.1899,2.4624,0;2.1918,4.2015,0;3.6935,3.3324,0;3.197,4.2064,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;.6883,3.3312,0;3.6878,1.5952,0;1.6902,5.0666,0;4.6935,3.3284,0;3.6979,5.0719,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;2.7066,-.2192,0;3.1149,.6937,0;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.875,-.6684,0;

Duplicates CHEMBL5196218_p0;CHEMBL5197560_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p0.sdf

Formula	C₁₁H₁₀F₅NO₃
MW	299.2
InChIKey	XZLYKPOZRXVJSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	0.2235
PSA	72.72
MR	58.3971
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.3851
PM7_Total_Energy_ev	-4884.99106
PM7_Electronic_Energy_ev	-28729.01723
PM7_Dipole_Debye	3.7056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.947
PM7_LUMO_Energy_ev	-1.255
PM7_COSMO_Area_square_ang	253.07
PM7_COSMO_Volue_cubic_ang	290.1
PM7_Electron_Affinity_ev	1.255
PM7_Ionization_Energy_ev	9.947
PM7_Energy_Gap_ev	8.692
PM7_Global_Hardness_ev	4.346
PM7_Global_Softness_ev	0.2300966405890474
PM7_Chemical_Potential_ev	-5.601
PM7_Electronigativity_ev	5.601
PM7_Back_Donation_Energy_ev	-1.0865
PM7_Electrophilicity_ev	3.6092039806718823
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-(hydroxymethyl)-2-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-3,4-diol
SMILES	c1(c(c(c(c(c1F)F)F)F)F)C2(C(C(CN2)O)O)CO
Canonical_SMILES	OC[C@@]1(NC[C@@H]([C@H]1O)O)c1c(F)c(F)c(c(c1F)F)F
InChI	1/C11H10F5NO3/c12-5-4(6(13)8(15)9(16)7(5)14)11(2-18)10(20)3(19)1-17-11/h3,10,17-20H,1-2H2
InChI_3D	1S/C11H10F5NO3/c12-5-4(6(13)8(15)9(16)7(5)14)11(2-18)10(20)3(19)1-17-11/h3,10,17-20H,1-2H2/t3-,10+,11+/m0/s1
AuxInfo	1/0/N:7,11,8,1,2,3,4,5,6,9,10,16,17,18,19,20,12,15,13,14/E:(5,6)(7,8)(12,13)(14,15)/rA:30cCCCCCCCCCCCNOOOFFFFFHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s1s9;s10;s7s10;s8;s9;s11;s2;s3;s4;s5;s6;s7;s7;s8;s9;s11;s11;s12;s13;s14;s15;/rC:2.1899,2.4664,0;1.6883,3.3315,0;3.1899,2.4624,0;2.1918,4.2015,0;3.6935,3.3324,0;3.197,4.2064,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.9108,.2372,0;.5008,1.5426,0;.1814,-1.7406,0;1.9793,-.2095,0;3.8236,-.1711,0;.6883,3.3312,0;3.6878,1.5952,0;1.6902,5.0666,0;4.6935,3.3284,0;3.6979,5.0719,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;2.7066,-.2192,0;3.1149,.6937,0;.5,2.0426,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.875,-.6684,0;
Duplicates	CHEMBL5196218_p0;CHEMBL5197560_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p0.sdf