CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196218_p7 (2538976)

Formula C₁₁H₁₁F₅NO₃

MW 300.21

InChIKey XZLYKPOZRXVJSZ-MGLKLRBNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.18

logP 0.4377

PSA 77.3

MR 59.3598

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.21012

PM7_Total_Energy_ev -4891.79464

PM7_Electronic_Energy_ev -29251.33041

PM7_Dipole_Debye 10.6123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.962

PM7_LUMO_Energy_ev -4.795

PM7_COSMO_Area_square_ang 254.15

PM7_COSMO_Volue_cubic_ang 292.74

PM7_Electron_Affinity_ev 4.795

PM7_Ionization_Energy_ev 13.962

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -9.3785

PM7_Electronigativity_ev 9.3785

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 9.594879704374387

OPENEYE_Name (2~{S},3~{S},4~{S})-2-(hydroxymethyl)-2-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-1-ium-3,4-diol

SMILES c1(c(c(c(c(c1F)F)F)F)F)C2(C(C(C[NH2+]2)O)O)CO

Canonical_SMILES OC[C@@]1([NH2+]C[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/p+1/fC11H11F5NO3/h17H/q+1

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/p+1/t3-,10+,11+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:31cCCCCCCCCCCCN+OOOFFFFFHHHHHHHHHHH/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;s12;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.875,-.6684,0;.835,1.9145,0;

Duplicates CHEMBL5196218_p7;CHEMBL5197560_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p7.sdf

Formula	C₁₁H₁₁F₅NO₃
MW	300.21
InChIKey	XZLYKPOZRXVJSZ-MGLKLRBNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.18
logP	0.4377
PSA	77.3
MR	59.3598
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.21012
PM7_Total_Energy_ev	-4891.79464
PM7_Electronic_Energy_ev	-29251.33041
PM7_Dipole_Debye	10.6123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.962
PM7_LUMO_Energy_ev	-4.795
PM7_COSMO_Area_square_ang	254.15
PM7_COSMO_Volue_cubic_ang	292.74
PM7_Electron_Affinity_ev	4.795
PM7_Ionization_Energy_ev	13.962
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-9.3785
PM7_Electronigativity_ev	9.3785
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	9.594879704374387
OPENEYE_Name	(2~{S},3~{S},4~{S})-2-(hydroxymethyl)-2-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-1-ium-3,4-diol
SMILES	c1(c(c(c(c(c1F)F)F)F)F)C2(C(C(C[NH2+]2)O)O)CO
Canonical_SMILES	OC[C@@]1([NH2+]C[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/p+1/fC11H11F5NO3/h17H/q+1
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/p+1/t3-,10+,11+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:31cCCCCCCCCCCCN+OOOFFFFFHHHHHHHHHHH/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;s12;/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;.1654,1.9134,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.875,-.6684,0;.835,1.9145,0;
Duplicates	CHEMBL5196218_p7;CHEMBL5197560_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196218_p7.sdf