CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103899 (4019)

Formula C₁₈H₂₂F₂N₄O₄

MW 396.4

InChIKey WPARTNAOUNGZRW-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.28

logP 0.0642

PSA 94.47

MR 106.772

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.80065

PM7_Total_Energy_ev -5363.5748

PM7_Electronic_Energy_ev -39185.65645

PM7_Dipole_Debye 4.13837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.773

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 396.32

PM7_COSMO_Volue_cubic_ang 441.3

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 8.773

PM7_Energy_Gap_ev 7.669

PM7_Global_Hardness_ev 3.8345

PM7_Global_Softness_ev 0.26079019428869477

PM7_Chemical_Potential_ev -4.9385

PM7_Electronigativity_ev 4.9385

PM7_Back_Donation_Energy_ev -0.958625

PM7_Electrophilicity_ev 3.1801776307210847

OPENEYE_Name ~{N}-[[(5~{R})-3-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1c(cc(c(c1F)N2CCN(CC2)C(=O)CO)F)C3=NOC(C3)CNC(=O)C

Canonical_SMILES OCC(=O)N1CCN(CC1)c1c(F)cc(cc1F)C1=NO[C@H](C1)CNC(=O)C

InChI 1/C18H22F2N4O4/c1-11(26)21-9-13-8-16(22-28-13)12-6-14(19)18(15(20)7-12)24-4-2-23(3-5-24)17(27)10-25/h6-7,13,25H,2-5,8-10H2,1H3,(H,21,26)/f/h21H

InChI_3D 1S/C18H22F2N4O4/c1-11(26)21-9-13-8-16(22-28-13)12-6-14(19)18(15(20)7-12)24-4-2-23(3-5-24)17(27)10-25/h6-7,13,25H,2-5,8-10H2,1H3,(H,21,26)/t13-/m1/s1

AuxInfo 1/1/N:16,13,14,11,12,1,2,10,18,17,9,3,15,5,6,7,8,4,27,28,22,19,21,20,26,24,23,25/E:(2,3)(4,5)(6,7)(14,15)(19,20)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;;s7;;;s11;s12;s10;s9;s8;s15;d7;s4s11s12;s8s13s14;s9s18;d8;d9;s15s19;s17;s5;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s26;/rC:1.7395,-2.9977,0;.0043,-3.0027,0;.8763,-3.5027,0;.8674,-1.4976,0;1.7394,-1.9976,0;-.0046,-1.9976,0;.8807,-4.5027,0;.8674,2.5126,0;1.933,-9.3577,0;1.6943,-5.0868,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.3881,-6.0388,0;2.8437,-8.9446,0;1.7334,3.0126,0;1.2174,-7.7804,0;.0723,-5.094,0;.8674,-.4976,0;.8674,1.5126,0;1.1199,-8.7756,0;.0014,3.0126,0;1.8355,-10.353,0;.3878,-6.0478,0;2.5995,3.5126,0;2.6047,-1.4963,0;-.8721,-1.5002,0;2.1732,-3.2464,0;-.4272,-3.2553,0;1.9422,-4.6526,0;2.1518,-5.2884,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8777,-6.1403,0;3.0503,-9.3999,0;2.6371,-8.4892,0;3.299,-8.738,0;1.4834,3.4456,0;1.9834,2.5796,0;1.715,-7.8292,0;.7198,-7.7316,0;.6646,-8.9822,0;2.5995,4.0126,0;

Duplicates CHEMBL103899

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103899.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103899.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103899.sdf

Formula	C₁₈H₂₂F₂N₄O₄
MW	396.4
InChIKey	WPARTNAOUNGZRW-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.28
logP	0.0642
PSA	94.47
MR	106.772
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.80065
PM7_Total_Energy_ev	-5363.5748
PM7_Electronic_Energy_ev	-39185.65645
PM7_Dipole_Debye	4.13837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.773
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	396.32
PM7_COSMO_Volue_cubic_ang	441.3
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	8.773
PM7_Energy_Gap_ev	7.669
PM7_Global_Hardness_ev	3.8345
PM7_Global_Softness_ev	0.26079019428869477
PM7_Chemical_Potential_ev	-4.9385
PM7_Electronigativity_ev	4.9385
PM7_Back_Donation_Energy_ev	-0.958625
PM7_Electrophilicity_ev	3.1801776307210847
OPENEYE_Name	~{N}-[[(5~{R})-3-[3,5-difluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1c(cc(c(c1F)N2CCN(CC2)C(=O)CO)F)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	OCC(=O)N1CCN(CC1)c1c(F)cc(cc1F)C1=NO[C@H](C1)CNC(=O)C
InChI	1/C18H22F2N4O4/c1-11(26)21-9-13-8-16(22-28-13)12-6-14(19)18(15(20)7-12)24-4-2-23(3-5-24)17(27)10-25/h6-7,13,25H,2-5,8-10H2,1H3,(H,21,26)/f/h21H
InChI_3D	1S/C18H22F2N4O4/c1-11(26)21-9-13-8-16(22-28-13)12-6-14(19)18(15(20)7-12)24-4-2-23(3-5-24)17(27)10-25/h6-7,13,25H,2-5,8-10H2,1H3,(H,21,26)/t13-/m1/s1
AuxInfo	1/1/N:16,13,14,11,12,1,2,10,18,17,9,3,15,5,6,7,8,4,27,28,22,19,21,20,26,24,23,25/E:(2,3)(4,5)(6,7)(14,15)(19,20)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOOFFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;;s7;;;s11;s12;s10;s9;s8;s15;d7;s4s11s12;s8s13s14;s9s18;d8;d9;s15s19;s17;s5;s6;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s26;/rC:1.7395,-2.9977,0;.0043,-3.0027,0;.8763,-3.5027,0;.8674,-1.4976,0;1.7394,-1.9976,0;-.0046,-1.9976,0;.8807,-4.5027,0;.8674,2.5126,0;1.933,-9.3577,0;1.6943,-5.0868,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.3881,-6.0388,0;2.8437,-8.9446,0;1.7334,3.0126,0;1.2174,-7.7804,0;.0723,-5.094,0;.8674,-.4976,0;.8674,1.5126,0;1.1199,-8.7756,0;.0014,3.0126,0;1.8355,-10.353,0;.3878,-6.0478,0;2.5995,3.5126,0;2.6047,-1.4963,0;-.8721,-1.5002,0;2.1732,-3.2464,0;-.4272,-3.2553,0;1.9422,-4.6526,0;2.1518,-5.2884,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.8777,-6.1403,0;3.0503,-9.3999,0;2.6371,-8.4892,0;3.299,-8.738,0;1.4834,3.4456,0;1.9834,2.5796,0;1.715,-7.8292,0;.7198,-7.7316,0;.6646,-8.9822,0;2.5995,4.0126,0;
Duplicates	CHEMBL103899
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103899.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103899.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103899.sdf