CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103795_s0 (3905)

Formula C₁₈H₂₃FN₄O₄

MW 378.4

InChIKey RFKHLOXCTWUEKQ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 27

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 0.14

logP -0.0749

PSA 94.47

MR 106.813

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.26057

PM7_Total_Energy_ev -4911.5273

PM7_Electronic_Energy_ev -36077.83509

PM7_Dipole_Debye 3.37249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.514

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 393.42

PM7_COSMO_Volue_cubic_ang 433.1

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.514

PM7_Energy_Gap_ev 7.845

PM7_Global_Hardness_ev 3.9225

PM7_Global_Softness_ev 0.25493945188017847

PM7_Chemical_Potential_ev -4.5915

PM7_Electronigativity_ev 4.5915

PM7_Back_Donation_Energy_ev -0.980625

PM7_Electrophilicity_ev 2.687300478011472

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

SMILES c1cc(c(cc1C2=NOC(C2)CNC(=O)C)F)N3CCN(CC3)C(=O)CO

Canonical_SMILES OCC(=O)N1CCN(CC1)c1ccc(cc1F)C1=NO[C@@H](C1)CNC(=O)C

InChI 1/C18H23FN4O4/c1-12(25)20-10-14-9-16(21-27-14)13-2-3-17(15(19)8-13)22-4-6-23(7-5-22)18(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/f/h20H

InChI_3D 1S/C18H23FN4O4/c1-12(25)20-10-14-9-16(21-27-14)13-2-3-17(15(19)8-13)22-4-6-23(7-5-22)18(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/t14-/m0/s1

AuxInfo 1/1/N:16,1,2,11,12,13,14,3,10,18,17,9,4,15,6,7,5,8,27,22,19,20,21,26,24,23,25/E:(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s7;;;s11;s12;s10;s9;s8;s15;d7;s5s11s12;s8s13s14;s9s18;d8;d9;s15s19;s17;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s26;/rC:-.0047,-2.9977,0;-.0046,-1.9976,0;1.7305,-3.0027,0;.8585,-3.5027,0;.8674,-1.4976,0;1.7394,-1.9976,0;.8508,-5.2527,0;.8674,2.5126,0;4.7042,-6.6345,0;1.6591,-5.844,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.3446,-6.7932,0;4.3988,-5.6823,0;1.7334,3.0126,0;3.0549,-7.1635,0;.0372,-5.8369,0;.8674,-.4976,0;.8674,1.5126,0;4.0323,-7.3751,0;.0014,3.0126,0;5.6816,-6.8461,0;.3442,-6.7934,0;2.5995,3.5126,0;2.6069,-1.5002,0;-.4384,-3.2464,0;-.4372,-1.747,0;2.162,-3.2553,0;1.9109,-5.412,0;2.1149,-6.0496,0;-.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;1.2914,-7.2903,0;4.8749,-5.5296,0;3.9227,-5.835,0;4.2461,-5.2062,0;1.4834,3.4456,0;1.9834,2.5796,0;3.1607,-6.6748,0;2.9491,-7.6522,0;4.185,-7.8512,0;2.5995,4.0126,0;

Duplicates CHEMBL103795_s0;CHEMBL318095;CHEMBL421208

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103795_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103795_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103795_s0.sdf

Formula	C₁₈H₂₃FN₄O₄
MW	378.4
InChIKey	RFKHLOXCTWUEKQ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	27
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	0.14
logP	-0.0749
PSA	94.47
MR	106.813
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.26057
PM7_Total_Energy_ev	-4911.5273
PM7_Electronic_Energy_ev	-36077.83509
PM7_Dipole_Debye	3.37249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.514
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	393.42
PM7_COSMO_Volue_cubic_ang	433.1
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.514
PM7_Energy_Gap_ev	7.845
PM7_Global_Hardness_ev	3.9225
PM7_Global_Softness_ev	0.25493945188017847
PM7_Chemical_Potential_ev	-4.5915
PM7_Electronigativity_ev	4.5915
PM7_Back_Donation_Energy_ev	-0.980625
PM7_Electrophilicity_ev	2.687300478011472
OPENEYE_Name	~{N}-[[(5~{S})-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1cc(c(cc1C2=NOC(C2)CNC(=O)C)F)N3CCN(CC3)C(=O)CO
Canonical_SMILES	OCC(=O)N1CCN(CC1)c1ccc(cc1F)C1=NO[C@@H](C1)CNC(=O)C
InChI	1/C18H23FN4O4/c1-12(25)20-10-14-9-16(21-27-14)13-2-3-17(15(19)8-13)22-4-6-23(7-5-22)18(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/f/h20H
InChI_3D	1S/C18H23FN4O4/c1-12(25)20-10-14-9-16(21-27-14)13-2-3-17(15(19)8-13)22-4-6-23(7-5-22)18(26)11-24/h2-3,8,14,24H,4-7,9-11H2,1H3,(H,20,25)/t14-/m0/s1
AuxInfo	1/1/N:16,1,2,11,12,13,14,3,10,18,17,9,4,15,6,7,5,8,27,22,19,20,21,26,24,23,25/E:(4,5)(6,7)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCNNNNOOOOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s7;;;s11;s12;s10;s9;s8;s15;d7;s5s11s12;s8s13s14;s9s18;d8;d9;s15s19;s17;s6;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s18;s18;s22;s26;/rC:-.0047,-2.9977,0;-.0046,-1.9976,0;1.7305,-3.0027,0;.8585,-3.5027,0;.8674,-1.4976,0;1.7394,-1.9976,0;.8508,-5.2527,0;.8674,2.5126,0;4.7042,-6.6345,0;1.6591,-5.844,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.3446,-6.7932,0;4.3988,-5.6823,0;1.7334,3.0126,0;3.0549,-7.1635,0;.0372,-5.8369,0;.8674,-.4976,0;.8674,1.5126,0;4.0323,-7.3751,0;.0014,3.0126,0;5.6816,-6.8461,0;.3442,-6.7934,0;2.5995,3.5126,0;2.6069,-1.5002,0;-.4384,-3.2464,0;-.4372,-1.747,0;2.162,-3.2553,0;1.9109,-5.412,0;2.1149,-6.0496,0;-.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;1.2914,-7.2903,0;4.8749,-5.5296,0;3.9227,-5.835,0;4.2461,-5.2062,0;1.4834,3.4456,0;1.9834,2.5796,0;3.1607,-6.6748,0;2.9491,-7.6522,0;4.185,-7.8512,0;2.5995,4.0126,0;
Duplicates	CHEMBL103795_s0;CHEMBL318095;CHEMBL421208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103795_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103795_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103795_s0.sdf