CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102439 (2591)

Formula C₁₆H₂₂F₂N₂O₃S

MW 360.42

InChIKey OMWITNSWHHDVOS-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

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 1.37

logP 2.024

PSA 103.73

MR 89.3432

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.25715

PM7_Total_Energy_ev -4629.64304

PM7_Electronic_Energy_ev -34066.06557

PM7_Dipole_Debye 4.75306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.326

PM7_LUMO_Energy_ev -0.513

PM7_COSMO_Area_square_ang 349.63

PM7_COSMO_Volue_cubic_ang 444.17

PM7_Electron_Affinity_ev 0.513

PM7_Ionization_Energy_ev 8.326

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 2.4999334762575196

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

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

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

InChI 1/C16H22F2N2O3S/c1-10(16(23)20-14(9-21)3-4-24-2)19-15(22)7-11-5-12(17)8-13(18)6-11/h5-6,8,10,14,21H,3-4,7,9H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H

InChI_3D 1S/C16H22F2N2O3S/c1-10(16(23)20-14(9-21)3-4-24-2)19-15(22)7-11-5-12(17)8-13(18)6-11/h5-6,8,10,14,21H,3-4,7,9H2,1-2H3,(H,19,22)(H,20,23)/t10-,14-/m0/s1

AuxInfo 1/1/N:9,10,12,14,1,2,11,3,13,15,4,5,6,16,7,8,22,23,17,18,21,19,20,24/E:(5,6)(12,13)(17,18)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s7;;;s12;s8s9;s12s13;s7s15;s8s16;d7;d8;s13;s5;s6;s10s14;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;/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;-3.8289,-1.3728,0;-9.7939,-.7834,0;-1.7328,-.0038,0;-7.198,.7204,0;-5.4674,1.7229,0;-8.0633,.2191,0;-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;-8.9286,-.2821,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-10.0445,-.3508,0;-9.5432,-1.2161,0;-10.2265,-1.034,0;-1.4822,-.4364,0;-1.9834,.4289,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-8.3139,.6518,0;-7.8126,-.2135,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;

Duplicates CHEMBL102439

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102439.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102439.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102439.sdf

Formula	C₁₆H₂₂F₂N₂O₃S
MW	360.42
InChIKey	OMWITNSWHHDVOS-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
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	1.37
logP	2.024
PSA	103.73
MR	89.3432
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.25715
PM7_Total_Energy_ev	-4629.64304
PM7_Electronic_Energy_ev	-34066.06557
PM7_Dipole_Debye	4.75306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.326
PM7_LUMO_Energy_ev	-0.513
PM7_COSMO_Area_square_ang	349.63
PM7_COSMO_Volue_cubic_ang	444.17
PM7_Electron_Affinity_ev	0.513
PM7_Ionization_Energy_ev	8.326
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	2.4999334762575196
OPENEYE_Name	(2~{S})-2-[[2-(3,5-difluorophenyl)acetyl]amino]-~{N}-[(1~{S})-1-(hydroxymethyl)-3-methylsulfanyl-propyl]propanamide
SMILES	c1c(cc(cc1F)F)CC(=O)NC(C(=O)NC(CCSC)CO)C
Canonical_SMILES	CSCC[C@H](NC(=O)[C@@H](NC(=O)Cc1cc(F)cc(c1)F)C)CO
InChI	1/C16H22F2N2O3S/c1-10(16(23)20-14(9-21)3-4-24-2)19-15(22)7-11-5-12(17)8-13(18)6-11/h5-6,8,10,14,21H,3-4,7,9H2,1-2H3,(H,19,22)(H,20,23)/f/h19-20H
InChI_3D	1S/C16H22F2N2O3S/c1-10(16(23)20-14(9-21)3-4-24-2)19-15(22)7-11-5-12(17)8-13(18)6-11/h5-6,8,10,14,21H,3-4,7,9H2,1-2H3,(H,19,22)(H,20,23)/t10-,14-/m0/s1
AuxInfo	1/1/N:9,10,12,14,1,2,11,3,13,15,4,5,6,16,7,8,22,23,17,18,21,19,20,24/E:(5,6)(12,13)(17,18)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s4s7;;;s12;s8s9;s12s13;s7s15;s8s16;d7;d8;s13;s5;s6;s10s14;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s21;/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;-3.8289,-1.3728,0;-9.7939,-.7834,0;-1.7328,-.0038,0;-7.198,.7204,0;-5.4674,1.7229,0;-8.0633,.2191,0;-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;-8.9286,-.2821,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.3962,-1.1222,0;-4.2615,-1.6235,0;-3.5783,-1.8055,0;-10.0445,-.3508,0;-9.5432,-1.2161,0;-10.2265,-1.034,0;-1.4822,-.4364,0;-1.9834,.4289,0;-6.9473,.2877,0;-7.4486,1.153,0;-5.718,2.1555,0;-5.2167,1.2902,0;-8.3139,.6518,0;-7.8126,-.2135,0;-4.7628,-.7582,0;-6.5833,1.6543,0;-3.4656,.4937,0;-6.0808,-.0771,0;-4.6028,2.7241,0;
Duplicates	CHEMBL102439
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102439.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102439.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102439.sdf