CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102744 (2865)

Formula C₂₁H₂₄F₂N₂O₄

MW 406.43

InChIKey TYFXNQPGNPCSBJ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 13

Unbranched_Chain 2

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 1.72

logP 2.3946

PSA 98.66

MR 102.594

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.4811

PM7_Total_Energy_ev -5388.83592

PM7_Electronic_Energy_ev -43970.83106

PM7_Dipole_Debye 2.28377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.321

PM7_LUMO_Energy_ev -0.994

PM7_COSMO_Area_square_ang 394.06

PM7_COSMO_Volue_cubic_ang 487.77

PM7_Electron_Affinity_ev 0.994

PM7_Ionization_Energy_ev 9.321

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 3.194404497418038

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

SMILES c1ccc(cc1)CCC(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)CCc1ccccc1

InChI 1/C21H24F2N2O4/c1-13(24-21(29)19(27)15-9-16(22)11-17(23)10-15)20(28)25-18(12-26)8-7-14-5-3-2-4-6-14/h2-6,9-11,13,18-19,26-27H,7-8,12H2,1H3,(H,24,29)(H,25,28)/f/h24-25H

InChI_3D 1S/C21H24F2N2O4/c1-13(24-21(29)19(27)15-9-16(22)11-17(23)10-15)20(28)25-18(12-26)8-7-14-5-3-2-4-6-14/h2-6,9-11,13,18-19,26-27H,7-8,12H2,1H3,(H,24,29)(H,25,28)/t13-,18-,19-/m0/s1

AuxInfo 1/1/N:15,1,2,3,4,5,16,17,6,7,8,18,20,9,10,11,12,21,19,14,13,28,29,22,23,26,27,25,24/E:(3,4)(5,6)(9,10)(16,17)(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s9;s16;;s10s13;s14s15;s17s18;s13s20;s14s21;d13;d14;s18;s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8667,11.5117,0;-2.6019,11.5143,0;-1.7322,13.0156,0;0,2.0104,0;-1.7321,11.0104,0;-.8624,12.5117,0;-2.6063,12.5194,0;-1.7321,9.0104,0;-.866,6.5104,0;-1.866,7.5104,0;0,3.0104,0;0,4.0104,0;1,5.0104,0;-1.7321,10.0104,0;-.866,7.5104,0;0,5.0104,0;-.866,8.5104,0;0,6.0104,0;-2.5981,8.5104,0;-1.7321,6.0104,0;2,5.0104,0;-2.7321,10.0104,0;.0051,13.0092,0;-3.4716,13.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,11.261,0;-3.0345,11.2636,0;-1.73,13.5156,0;-1.866,7.0104,0;-1.866,8.0104,0;-2.366,7.5104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1,4.5104,0;1,5.5104,0;-1.2321,10.0104,0;-.366,7.5104,0;-.5,5.0104,0;-.433,8.7604,0;.433,6.2604,0;2.25,4.5774,0;-2.9821,9.5774,0;

Duplicates CHEMBL102744

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102744.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102744.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102744.sdf

Formula	C₂₁H₂₄F₂N₂O₄
MW	406.43
InChIKey	TYFXNQPGNPCSBJ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	13
Unbranched_Chain	2
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	1.72
logP	2.3946
PSA	98.66
MR	102.594
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.4811
PM7_Total_Energy_ev	-5388.83592
PM7_Electronic_Energy_ev	-43970.83106
PM7_Dipole_Debye	2.28377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.321
PM7_LUMO_Energy_ev	-0.994
PM7_COSMO_Area_square_ang	394.06
PM7_COSMO_Volue_cubic_ang	487.77
PM7_Electron_Affinity_ev	0.994
PM7_Ionization_Energy_ev	9.321
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	3.194404497418038
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-(3,5-difluorophenyl)-2-hydroxy-acetyl]amino]-~{N}-[(1~{S})-1-(hydroxymethyl)-3-phenyl-propyl]propanamide
SMILES	c1ccc(cc1)CCC(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)CCc1ccccc1
InChI	1/C21H24F2N2O4/c1-13(24-21(29)19(27)15-9-16(22)11-17(23)10-15)20(28)25-18(12-26)8-7-14-5-3-2-4-6-14/h2-6,9-11,13,18-19,26-27H,7-8,12H2,1H3,(H,24,29)(H,25,28)/f/h24-25H
InChI_3D	1S/C21H24F2N2O4/c1-13(24-21(29)19(27)15-9-16(22)11-17(23)10-15)20(28)25-18(12-26)8-7-14-5-3-2-4-6-14/h2-6,9-11,13,18-19,26-27H,7-8,12H2,1H3,(H,24,29)(H,25,28)/t13-,18-,19-/m0/s1
AuxInfo	1/1/N:15,1,2,3,4,5,16,17,6,7,8,18,20,9,10,11,12,21,19,14,13,28,29,22,23,26,27,25,24/E:(3,4)(5,6)(9,10)(16,17)(22,23)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;;;;s9;s16;;s10s13;s14s15;s17s18;s13s20;s14s21;d13;d14;s18;s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8667,11.5117,0;-2.6019,11.5143,0;-1.7322,13.0156,0;0,2.0104,0;-1.7321,11.0104,0;-.8624,12.5117,0;-2.6063,12.5194,0;-1.7321,9.0104,0;-.866,6.5104,0;-1.866,7.5104,0;0,3.0104,0;0,4.0104,0;1,5.0104,0;-1.7321,10.0104,0;-.866,7.5104,0;0,5.0104,0;-.866,8.5104,0;0,6.0104,0;-2.5981,8.5104,0;-1.7321,6.0104,0;2,5.0104,0;-2.7321,10.0104,0;.0051,13.0092,0;-3.4716,13.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,11.261,0;-3.0345,11.2636,0;-1.73,13.5156,0;-1.866,7.0104,0;-1.866,8.0104,0;-2.366,7.5104,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1,4.5104,0;1,5.5104,0;-1.2321,10.0104,0;-.366,7.5104,0;-.5,5.0104,0;-.433,8.7604,0;.433,6.2604,0;2.25,4.5774,0;-2.9821,9.5774,0;
Duplicates	CHEMBL102744
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102744.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102744.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102744.sdf