CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103958_s0 (4081)

Formula C₁₆H₁₉F₂N₃O₃

MW 339.34

InChIKey CYYHRXRIXCOJRE-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.322

PSA 63.16

MR 90.0697

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.70793

PM7_Total_Energy_ev -4595.58185

PM7_Electronic_Energy_ev -31451.24342

PM7_Dipole_Debye 1.74153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 345.13

PM7_COSMO_Volue_cubic_ang 379.57

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 2.9336575508864082

OPENEYE_Name ~{N}-[[(5~{S})-3-(3,5-difluoro-4-morpholino-phenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide

SMILES c1c(cc(c(c1F)N2CCOCC2)F)C3=NOC(C3)CNC(=O)C

Canonical_SMILES CC(=O)NC[C@H]1ON=C(C1)c1cc(F)c(c(c1)F)N1CCOCC1

InChI 1/C16H19F2N3O3/c1-10(22)19-9-12-8-15(20-24-12)11-6-13(17)16(14(18)7-11)21-2-4-23-5-3-21/h6-7,12H,2-5,8-9H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C16H19F2N3O3/c1-10(22)19-9-12-8-15(20-24-12)11-6-13(17)16(14(18)7-11)21-2-4-23-5-3-21/h6-7,12H,2-5,8-9H2,1H3,(H,19,22)/t12-/m0/s1

AuxInfo 1/1/N:15,10,11,12,13,1,2,9,16,8,3,14,5,6,7,4,23,24,19,17,18,20,21,22/E:(2,3)(4,5)(6,7)(13,14)(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;s7;;;s10;s11;s9;s8;s14;d7;s4s10s11;s8s16;d8;s12s13;s14s17;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:1.7396,-2.9976,0;.0044,-3.0026,0;.8764,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;-.0045,-1.9975,0;.8809,-4.5026,0;1.5936,-9.1826,0;.0725,-5.0939,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.387,-6.0431,0;1.6999,-10.1769,0;.573,-7.7831,0;1.6944,-5.0868,0;.8675,-.4975,0;.6793,-8.7775,0;2.4016,-8.5934,0;.8675,1.5129,0;1.3874,-6.0433,0;2.6048,-1.4962,0;-.872,-1.5001,0;2.1733,-3.2463,0;-.4271,-3.2552,0;-.1793,-4.6619,0;-.3833,-5.2995,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.1016,-6.1489,0;2.1971,-10.1238,0;1.2027,-10.2301,0;1.753,-10.6741,0;.0759,-7.8363,0;1.0702,-7.73,0;.2753,-9.0721,0;

Duplicates CHEMBL103958_s0;CHEMBL317247;CHEMBL422069

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103958_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103958_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103958_s0.sdf

Formula	C₁₆H₁₉F₂N₃O₃
MW	339.34
InChIKey	CYYHRXRIXCOJRE-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.322
PSA	63.16
MR	90.0697
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.70793
PM7_Total_Energy_ev	-4595.58185
PM7_Electronic_Energy_ev	-31451.24342
PM7_Dipole_Debye	1.74153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	345.13
PM7_COSMO_Volue_cubic_ang	379.57
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	2.9336575508864082
OPENEYE_Name	~{N}-[[(5~{S})-3-(3,5-difluoro-4-morpholino-phenyl)-4,5-dihydroisoxazol-5-yl]methyl]acetamide
SMILES	c1c(cc(c(c1F)N2CCOCC2)F)C3=NOC(C3)CNC(=O)C
Canonical_SMILES	CC(=O)NC[C@H]1ON=C(C1)c1cc(F)c(c(c1)F)N1CCOCC1
InChI	1/C16H19F2N3O3/c1-10(22)19-9-12-8-15(20-24-12)11-6-13(17)16(14(18)7-11)21-2-4-23-5-3-21/h6-7,12H,2-5,8-9H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C16H19F2N3O3/c1-10(22)19-9-12-8-15(20-24-12)11-6-13(17)16(14(18)7-11)21-2-4-23-5-3-21/h6-7,12H,2-5,8-9H2,1H3,(H,19,22)/t12-/m0/s1
AuxInfo	1/1/N:15,10,11,12,13,1,2,9,16,8,3,14,5,6,7,4,23,24,19,17,18,20,21,22/E:(2,3)(4,5)(6,7)(13,14)(17,18)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCNNNOOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;s3;;s7;;;s10;s11;s9;s8;s14;d7;s4s10s11;s8s16;d8;s12s13;s14s17;s5;s6;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s19;/rC:1.7396,-2.9976,0;.0044,-3.0026,0;.8764,-3.5026,0;.8675,-1.4975,0;1.7395,-1.9975,0;-.0045,-1.9975,0;.8809,-4.5026,0;1.5936,-9.1826,0;.0725,-5.0939,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.387,-6.0431,0;1.6999,-10.1769,0;.573,-7.7831,0;1.6944,-5.0868,0;.8675,-.4975,0;.6793,-8.7775,0;2.4016,-8.5934,0;.8675,1.5129,0;1.3874,-6.0433,0;2.6048,-1.4962,0;-.872,-1.5001,0;2.1733,-3.2463,0;-.4271,-3.2552,0;-.1793,-4.6619,0;-.3833,-5.2995,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-.1016,-6.1489,0;2.1971,-10.1238,0;1.2027,-10.2301,0;1.753,-10.6741,0;.0759,-7.8363,0;1.0702,-7.73,0;.2753,-9.0721,0;
Duplicates	CHEMBL103958_s0;CHEMBL317247;CHEMBL422069
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103958_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103958_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103958_s0.sdf