CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181268 (96882)

Formula C₂₁H₂₂FN₃O₄

MW 399.42

InChIKey UVDYUDNYSNKZRV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.8072

PSA 82.11

MR 112.009

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.62182

PM7_Total_Energy_ev -5080.46796

PM7_Electronic_Energy_ev -39394.36713

PM7_Dipole_Debye 6.59437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.341

PM7_LUMO_Energy_ev -1.745

PM7_COSMO_Area_square_ang 399.15

PM7_COSMO_Volue_cubic_ang 457.54

PM7_Electron_Affinity_ev 1.745

PM7_Ionization_Energy_ev 7.341

PM7_Energy_Gap_ev 5.596

PM7_Global_Hardness_ev 2.798

PM7_Global_Softness_ev 0.35739814152966404

PM7_Chemical_Potential_ev -4.543

PM7_Electronigativity_ev 4.543

PM7_Back_Donation_Energy_ev -0.6995

PM7_Electrophilicity_ev 3.6881431379556826

OPENEYE_Name 2-[(2~{R})-3-(3-fluoro-4-morpholino-anilino)-2-hydroxy-propyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)CC(CNc3ccc(c(c3)F)N4CCOCC4)O

Canonical_SMILES O[C@@H](CN1C(=O)c2c(C1=O)cccc2)CNc1ccc(c(c1)F)N1CCOCC1

InChI 1/C21H22FN3O4/c22-18-11-14(5-6-19(18)24-7-9-29-10-8-24)23-12-15(26)13-25-20(27)16-3-1-2-4-17(16)21(25)28/h1-6,11,15,23,26H,7-10,12-13H2

InChI_3D 1S/C21H22FN3O4/c22-18-11-14(5-6-19(18)24-7-9-29-10-8-24)23-12-15(26)13-25-20(27)16-3-1-2-4-17(16)21(25)28/h1-6,11,15,23,26H,7-10,12-13H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,15,16,17,18,7,20,19,11,21,8,9,12,10,13,14,29,24,22,23,28,25,26,27/E:(1,2)(3,4)(7,8)(9,10)(16,17)(20,21)(27,28)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;s8;s9;;;s15;s16;;;s19s20;s10s15s16;s13s14s19;s11s20;d13;d14;s17s18;s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s28;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;9.2897,-2.2346,0;8.7859,-1.3708,0;7.2846,-2.2406,0;1.736,0,0;1.736,-1.0071,0;8.7884,-3.1059,0;7.7859,-1.3694,0;7.7833,-3.1133,0;2.6938,.311,0;2.6938,-1.3184,0;10.2923,-3.9623,0;8.7936,-4.8365,0;10.7988,-4.8306,0;9.3001,-5.7048,0;4.2858,-.5035,0;6.2858,-.5034,0;5.2858,-.5035,0;9.2923,-3.9697,0;3.2858,-.5036,0;7.2858,-.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;10.3052,-5.7062,0;5.2857,.4965,0;7.2846,-3.9801,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;9.7897,-2.2331,0;9.0352,-.9374,0;6.7846,-2.2399,0;10.2023,-3.4705,0;10.7612,-3.7887,0;8.4117,-5.1592,0;8.4098,-4.5161,0;11.1797,-4.5067,0;11.1845,-5.1488,0;9.3872,-6.1971,0;8.8307,-5.877,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-1.0035,0;7.5358,-.0703,0;4.8527,.7465,0;

Duplicates ChEBI181268

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181268.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181268.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181268.sdf

Formula	C₂₁H₂₂FN₃O₄
MW	399.42
InChIKey	UVDYUDNYSNKZRV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.8072
PSA	82.11
MR	112.009
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.62182
PM7_Total_Energy_ev	-5080.46796
PM7_Electronic_Energy_ev	-39394.36713
PM7_Dipole_Debye	6.59437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.341
PM7_LUMO_Energy_ev	-1.745
PM7_COSMO_Area_square_ang	399.15
PM7_COSMO_Volue_cubic_ang	457.54
PM7_Electron_Affinity_ev	1.745
PM7_Ionization_Energy_ev	7.341
PM7_Energy_Gap_ev	5.596
PM7_Global_Hardness_ev	2.798
PM7_Global_Softness_ev	0.35739814152966404
PM7_Chemical_Potential_ev	-4.543
PM7_Electronigativity_ev	4.543
PM7_Back_Donation_Energy_ev	-0.6995
PM7_Electrophilicity_ev	3.6881431379556826
OPENEYE_Name	2-[(2~{R})-3-(3-fluoro-4-morpholino-anilino)-2-hydroxy-propyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)CC(CNc3ccc(c(c3)F)N4CCOCC4)O
Canonical_SMILES	O[C@@H](CN1C(=O)c2c(C1=O)cccc2)CNc1ccc(c(c1)F)N1CCOCC1
InChI	1/C21H22FN3O4/c22-18-11-14(5-6-19(18)24-7-9-29-10-8-24)23-12-15(26)13-25-20(27)16-3-1-2-4-17(16)21(25)28/h1-6,11,15,23,26H,7-10,12-13H2
InChI_3D	1S/C21H22FN3O4/c22-18-11-14(5-6-19(18)24-7-9-29-10-8-24)23-12-15(26)13-25-20(27)16-3-1-2-4-17(16)21(25)28/h1-6,11,15,23,26H,7-10,12-13H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,15,16,17,18,7,20,19,11,21,8,9,12,10,13,14,29,24,22,23,28,25,26,27/E:(1,2)(3,4)(7,8)(9,10)(16,17)(20,21)(27,28)/rA:51cCCCCCCCCCCCCCCCCCCCCCNNNOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s6d7;s7d10;s8;s9;;;s15;s16;;;s19s20;s10s15s16;s13s14s19;s11s20;d13;d14;s17s18;s21;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;s28;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;9.2897,-2.2346,0;8.7859,-1.3708,0;7.2846,-2.2406,0;1.736,0,0;1.736,-1.0071,0;8.7884,-3.1059,0;7.7859,-1.3694,0;7.7833,-3.1133,0;2.6938,.311,0;2.6938,-1.3184,0;10.2923,-3.9623,0;8.7936,-4.8365,0;10.7988,-4.8306,0;9.3001,-5.7048,0;4.2858,-.5035,0;6.2858,-.5034,0;5.2858,-.5035,0;9.2923,-3.9697,0;3.2858,-.5036,0;7.2858,-.5034,0;3.0029,1.262,0;3.0028,-2.2695,0;10.3052,-5.7062,0;5.2857,.4965,0;7.2846,-3.9801,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;9.7897,-2.2331,0;9.0352,-.9374,0;6.7846,-2.2399,0;10.2023,-3.4705,0;10.7612,-3.7887,0;8.4117,-5.1592,0;8.4098,-4.5161,0;11.1797,-4.5067,0;11.1845,-5.1488,0;9.3872,-6.1971,0;8.8307,-5.877,0;4.2858,-1.0035,0;4.2858,-.0035,0;6.2858,-.0034,0;6.2858,-1.0034,0;5.2858,-1.0035,0;7.5358,-.0703,0;4.8527,.7465,0;
Duplicates	ChEBI181268
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181268.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181268.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181268.sdf