CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103165 (3277)

Formula C₁₇H₂₄F₂N₂O₃

MW 342.39

InChIKey GAYKSSWIJAMYBH-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 48

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.4611

PSA 78.43

MR 86.5592

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.15544

PM7_Total_Energy_ev -4603.00719

PM7_Electronic_Energy_ev -34243.98511

PM7_Dipole_Debye 4.01563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.758

PM7_LUMO_Energy_ev -0.446

PM7_COSMO_Area_square_ang 347.6

PM7_COSMO_Volue_cubic_ang 435.83

PM7_Electron_Affinity_ev 0.446

PM7_Ionization_Energy_ev 9.758

PM7_Energy_Gap_ev 9.312

PM7_Global_Hardness_ev 4.656

PM7_Global_Softness_ev 0.21477663230240548

PM7_Chemical_Potential_ev -5.102

PM7_Electronigativity_ev 5.102

PM7_Back_Donation_Energy_ev -1.164

PM7_Electrophilicity_ev 2.795361254295533

OPENEYE_Name (2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{S})-1-(hydroxymethyl)pentyl]propanamide

SMILES c1c(cc(cc1F)F)CC(=O)NC(C(=O)NC(CCCC)CO)C

Canonical_SMILES CCCC[C@H](NC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C)CO

InChI 1/C17H24F2N2O3/c1-3-4-5-15(10-22)21-17(24)11(2)20-16(23)8-12-6-13(18)9-14(19)7-12/h6-7,9,11,15,22H,3-5,8,10H2,1-2H3,(H,20,23)(H,21,24)/f/h20-21H

InChI_3D 1S/C17H24F2N2O3/c1-3-4-5-15(10-22)21-17(24)11(2)20-16(23)8-12-6-13(18)9-14(19)7-12/h6-7,9,11,15,22H,3-5,8,10H2,1-2H3,(H,20,23)(H,21,24)/t11-,15-/m0/s1

AuxInfo 1/1/N:9,10,12,13,14,1,2,11,3,15,16,4,5,6,17,7,8,23,24,18,19,22,20,21/E:(6,7)(13,14)(18,19)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s7;s9;s12;s13;;s8s10;s14s15;s7s16;s8s17;d7;d8;s15;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-9.7939,-.7834,0;-3.8289,-1.3728,0;-1.7328,-.0038,0;-8.9286,-.2821,0;-8.0633,.2191,0;-7.198,.7204,0;-5.4674,1.7229,0;-4.3301,-.5075,0;-6.3327,1.2216,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-4.6021,2.2241,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.0445,-.3508,0;-9.5432,-1.2161,0;-10.2265,-1.034,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-1.4822,-.4364,0;-1.9834,.4289,0;-9.1792,.1505,0;-8.6779,-.7148,0;-8.3139,.6518,0;-7.8126,-.2135,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;

Duplicates CHEMBL103165;CHEMBL323576

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103165.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103165.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103165.sdf

Formula	C₁₇H₂₄F₂N₂O₃
MW	342.39
InChIKey	GAYKSSWIJAMYBH-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	48
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.4611
PSA	78.43
MR	86.5592
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.15544
PM7_Total_Energy_ev	-4603.00719
PM7_Electronic_Energy_ev	-34243.98511
PM7_Dipole_Debye	4.01563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.758
PM7_LUMO_Energy_ev	-0.446
PM7_COSMO_Area_square_ang	347.6
PM7_COSMO_Volue_cubic_ang	435.83
PM7_Electron_Affinity_ev	0.446
PM7_Ionization_Energy_ev	9.758
PM7_Energy_Gap_ev	9.312
PM7_Global_Hardness_ev	4.656
PM7_Global_Softness_ev	0.21477663230240548
PM7_Chemical_Potential_ev	-5.102
PM7_Electronigativity_ev	5.102
PM7_Back_Donation_Energy_ev	-1.164
PM7_Electrophilicity_ev	2.795361254295533
OPENEYE_Name	(2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{S})-1-(hydroxymethyl)pentyl]propanamide
SMILES	c1c(cc(cc1F)F)CC(=O)NC(C(=O)NC(CCCC)CO)C
Canonical_SMILES	CCCC[C@H](NC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C)CO
InChI	1/C17H24F2N2O3/c1-3-4-5-15(10-22)21-17(24)11(2)20-16(23)8-12-6-13(18)9-14(19)7-12/h6-7,9,11,15,22H,3-5,8,10H2,1-2H3,(H,20,23)(H,21,24)/f/h20-21H
InChI_3D	1S/C17H24F2N2O3/c1-3-4-5-15(10-22)21-17(24)11(2)20-16(23)8-12-6-13(18)9-14(19)7-12/h6-7,9,11,15,22H,3-5,8,10H2,1-2H3,(H,20,23)(H,21,24)/t11-,15-/m0/s1
AuxInfo	1/1/N:9,10,12,13,14,1,2,11,3,15,16,4,5,6,17,7,8,23,24,18,19,22,20,21/E:(6,7)(13,14)(18,19)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCNNOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s7;s9;s12;s13;;s8s10;s14s15;s7s16;s8s17;d7;d8;s15;s5;s6;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.5981,-.505,0;-4.8314,.3578,0;-9.7939,-.7834,0;-3.8289,-1.3728,0;-1.7328,-.0038,0;-8.9286,-.2821,0;-8.0633,.2191,0;-7.198,.7204,0;-5.4674,1.7229,0;-4.3301,-.5075,0;-6.3327,1.2216,0;-3.4648,-.0063,0;-5.8314,.3563,0;-2.5966,-1.505,0;-4.3327,1.2245,0;-4.6021,2.2241,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-10.0445,-.3508,0;-9.5432,-1.2161,0;-10.2265,-1.034,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-1.4822,-.4364,0;-1.9834,.4289,0;-9.1792,.1505,0;-8.6779,-.7148,0;-8.3139,.6518,0;-7.8126,-.2135,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;
Duplicates	CHEMBL103165;CHEMBL323576
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103165.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103165.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103165.sdf