CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102596 (2743)

Formula C₂₂H₂₆F₂N₂O₄

MW 420.46

InChIKey WOPSMEQZUKTBIR-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.21

logP 2.7847

PSA 98.66

MR 107.401

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.33461

PM7_Total_Energy_ev -5538.74438

PM7_Electronic_Energy_ev -47241.84956

PM7_Dipole_Debye 5.48811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 388.79

PM7_COSMO_Volue_cubic_ang 516.25

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.9335

PM7_Electronigativity_ev 4.9335

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.7928195352839933

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-~{N}-[(1~{S})-1-(hydroxymethyl)-4-phenyl-butyl]propanamide

SMILES c1ccc(cc1)CCCC(CO)NC(=O)C(C)NC(=O)C(c2cc(cc(c2)F)F)O

Canonical_SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](c1cc(F)cc(c1)F)O)C)CCCc1ccccc1

InChI 1/C22H26F2N2O4/c1-14(25-22(30)20(28)16-10-17(23)12-18(24)11-16)21(29)26-19(13-27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19-20,27-28H,5,8-9,13H2,1H3,(H,25,30)(H,26,29)/f/h25-26H

InChI_3D 1S/C22H26F2N2O4/c1-14(25-22(30)20(28)16-10-17(23)12-18(24)11-16)21(29)26-19(13-27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19-20,27-28H,5,8-9,13H2,1H3,(H,25,30)(H,26,29)/t14-,19-,20-/m0/s1

AuxInfo 1/1/N:15,1,2,3,17,4,5,16,18,6,7,8,19,21,9,10,11,12,22,20,14,13,29,30,23,24,27,28,26,25/E:(3,4)(6,7)(10,11)(17,18)(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s9;s16;s17;;s10s13;s14s15;s18s19;s13s21;s14s22;d13;d14;s19;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8667,12.5117,0;2.6018,12.5143,0;1.7322,14.0156,0;0,2.0104,0;1.732,12.0104,0;.8624,13.5117,0;2.6063,13.5194,0;1.732,10.0104,0;.866,7.5104,0;1.866,8.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,6.0104,0;1.732,11.0104,0;.866,8.5104,0;0,6.0104,0;.866,9.5104,0;0,7.0104,0;2.5981,9.5104,0;1.732,7.0104,0;-2,6.0104,0;2.732,11.0104,0;-.0051,14.0092,0;3.4716,14.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,12.261,0;3.0345,12.2636,0;1.73,14.5156,0;1.866,9.0104,0;1.866,8.0104,0;2.366,8.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1,5.5104,0;-1,6.5104,0;1.232,11.0104,0;.366,8.5104,0;.5,6.0104,0;.433,9.7604,0;-.433,7.2604,0;-2.25,5.5774,0;2.982,10.5774,0;

Duplicates CHEMBL102596

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102596.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102596.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102596.sdf

Formula	C₂₂H₂₆F₂N₂O₄
MW	420.46
InChIKey	WOPSMEQZUKTBIR-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.21
logP	2.7847
PSA	98.66
MR	107.401
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.33461
PM7_Total_Energy_ev	-5538.74438
PM7_Electronic_Energy_ev	-47241.84956
PM7_Dipole_Debye	5.48811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	388.79
PM7_COSMO_Volue_cubic_ang	516.25
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.9335
PM7_Electronigativity_ev	4.9335
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.7928195352839933
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-~{N}-[(1~{S})-1-(hydroxymethyl)-4-phenyl-butyl]propanamide
SMILES	c1ccc(cc1)CCCC(CO)NC(=O)C(C)NC(=O)C(c2cc(cc(c2)F)F)O
Canonical_SMILES	OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](c1cc(F)cc(c1)F)O)C)CCCc1ccccc1
InChI	1/C22H26F2N2O4/c1-14(25-22(30)20(28)16-10-17(23)12-18(24)11-16)21(29)26-19(13-27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19-20,27-28H,5,8-9,13H2,1H3,(H,25,30)(H,26,29)/f/h25-26H
InChI_3D	1S/C22H26F2N2O4/c1-14(25-22(30)20(28)16-10-17(23)12-18(24)11-16)21(29)26-19(13-27)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,14,19-20,27-28H,5,8-9,13H2,1H3,(H,25,30)(H,26,29)/t14-,19-,20-/m0/s1
AuxInfo	1/1/N:15,1,2,3,17,4,5,16,18,6,7,8,19,21,9,10,11,12,22,20,14,13,29,30,23,24,27,28,26,25/E:(3,4)(6,7)(10,11)(17,18)(23,24)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s9;s16;s17;;s10s13;s14s15;s18s19;s13s21;s14s22;d13;d14;s19;s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8667,12.5117,0;2.6018,12.5143,0;1.7322,14.0156,0;0,2.0104,0;1.732,12.0104,0;.8624,13.5117,0;2.6063,13.5194,0;1.732,10.0104,0;.866,7.5104,0;1.866,8.5104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,6.0104,0;1.732,11.0104,0;.866,8.5104,0;0,6.0104,0;.866,9.5104,0;0,7.0104,0;2.5981,9.5104,0;1.732,7.0104,0;-2,6.0104,0;2.732,11.0104,0;-.0051,14.0092,0;3.4716,14.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4341,12.261,0;3.0345,12.2636,0;1.73,14.5156,0;1.866,9.0104,0;1.866,8.0104,0;2.366,8.5104,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,5.0104,0;-.5,5.0104,0;-1,5.5104,0;-1,6.5104,0;1.232,11.0104,0;.366,8.5104,0;.5,6.0104,0;.433,9.7604,0;-.433,7.2604,0;-2.25,5.5774,0;2.982,10.5774,0;
Duplicates	CHEMBL102596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102596.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102596.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102596.sdf