CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5104 (2153)

Formula C₂₁H₂₃ClFNO₅

MW 423.87

InChIKey IRECWLYBCAZIJM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.4001

PSA 72.91

MR 109.711

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.67356

PM7_Total_Energy_ev -5284.67293

PM7_Electronic_Energy_ev -40295.95665

PM7_Dipole_Debye 6.66086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -1.501

PM7_COSMO_Area_square_ang 434.27

PM7_COSMO_Volue_cubic_ang 474.64

PM7_Electron_Affinity_ev 1.501

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 7.766

PM7_Global_Hardness_ev 3.883

PM7_Global_Softness_ev 0.25753283543651817

PM7_Chemical_Potential_ev -5.384

PM7_Electronigativity_ev 5.384

PM7_Back_Donation_Energy_ev -0.97075

PM7_Electrophilicity_ev 3.7326108678856555

OPENEYE_Name pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-phenoxy]acetate

SMILES c1c(c(cc(c1OCC(=O)OCCCCC)Cl)F)N2C(=O)C3=C(C2=O)CCCC3

Canonical_SMILES CCCCCOC(=O)COc1cc(c(cc1Cl)F)N1C(=O)C2=C(C1=O)CCCC2

InChI 1/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3

InChI_3D 1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3

AuxInfo 1/0/N:16,18,19,14,15,20,12,13,21,2,1,17,7,8,6,5,3,4,11,9,10,29,28,22,25,23,24,27,26/E:(4,5)(7,8)(13,14)(20,21)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;d7;s7;s8;;s7;s8;s12;s13s14;;s11;s16;s18;s19;s20;s3s9s10;d9;d10;d11;s4s17;s11s21;s5;s6;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.7832,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;5.7884,.364,0;4.7834,-1.371,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;8.2858,1.2376,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;13.7884,.3881,0;7.2858,1.2346,0;12.7884,.3851,0;11.7884,.3821,0;10.7884,.3791,0;9.7884,.3761,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7832,2.1051,0;6.2858,1.2316,0;8.7884,.3731,0;4.2821,-2.2363,0;7.2962,-.5034,0;4.5326,.7966,0;6.0373,-1.8047,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;13.7899,-.1119,0;13.7869,.8881,0;14.2884,.3896,0;7.2843,1.7346,0;7.2873,.7346,0;12.7869,.8851,0;12.7899,-.1149,0;11.7869,.8821,0;11.7899,-.1179,0;10.7869,.8791,0;10.7899,-.1209,0;9.7869,.8761,0;9.7899,-.1239,0;

Duplicates ChEBI5104

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5104.sdf

Formula	C₂₁H₂₃ClFNO₅
MW	423.87
InChIKey	IRECWLYBCAZIJM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.4001
PSA	72.91
MR	109.711
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.67356
PM7_Total_Energy_ev	-5284.67293
PM7_Electronic_Energy_ev	-40295.95665
PM7_Dipole_Debye	6.66086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-1.501
PM7_COSMO_Area_square_ang	434.27
PM7_COSMO_Volue_cubic_ang	474.64
PM7_Electron_Affinity_ev	1.501
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	7.766
PM7_Global_Hardness_ev	3.883
PM7_Global_Softness_ev	0.25753283543651817
PM7_Chemical_Potential_ev	-5.384
PM7_Electronigativity_ev	5.384
PM7_Back_Donation_Energy_ev	-0.97075
PM7_Electrophilicity_ev	3.7326108678856555
OPENEYE_Name	pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-phenoxy]acetate
SMILES	c1c(c(cc(c1OCC(=O)OCCCCC)Cl)F)N2C(=O)C3=C(C2=O)CCCC3
Canonical_SMILES	CCCCCOC(=O)COc1cc(c(cc1Cl)F)N1C(=O)C2=C(C1=O)CCCC2
InChI	1/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3
InChI_3D	1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3
AuxInfo	1/0/N:16,18,19,14,15,20,12,13,21,2,1,17,7,8,6,5,3,4,11,9,10,29,28,22,25,23,24,27,26/E:(4,5)(7,8)(13,14)(20,21)(26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCNOOOOOFClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;d7;s7;s8;;s7;s8;s12;s13s14;;s11;s16;s18;s19;s20;s3s9s10;d9;d10;d11;s4s17;s11s21;s5;s6;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:4.7832,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;5.7884,.364,0;4.7834,-1.371,0;6.2962,-.5034,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;8.2858,1.2376,0;.868,.5079,0;.868,-1.5037,0;;0,-1.0058,0;13.7884,.3881,0;7.2858,1.2346,0;12.7884,.3851,0;11.7884,.3821,0;10.7884,.3791,0;9.7884,.3761,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7832,2.1051,0;6.2858,1.2316,0;8.7884,.3731,0;4.2821,-2.2363,0;7.2962,-.5034,0;4.5326,.7966,0;6.0373,-1.8047,0;.5459,.8903,0;1.1901,.8903,0;1.1887,-1.8873,0;.5468,-1.8869,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.476,0;-.4925,-.9194,0;13.7899,-.1119,0;13.7869,.8881,0;14.2884,.3896,0;7.2843,1.7346,0;7.2873,.7346,0;12.7869,.8851,0;12.7899,-.1149,0;11.7869,.8821,0;11.7899,-.1179,0;10.7869,.8791,0;10.7899,-.1209,0;9.7869,.8761,0;9.7899,-.1239,0;
Duplicates	ChEBI5104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/ChEBI5104.sdf