CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186724 (2528594)

Formula C₂₄H₂₇FN₄O₂

MW 422.5

InChIKey RBVZOZNKURHTLS-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 4.2841

PSA 76.02

MR 117.829

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.46223

PM7_Total_Energy_ev -5113.55526

PM7_Electronic_Energy_ev -45622.1169

PM7_Dipole_Debye 3.49485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.516

PM7_COSMO_Area_square_ang 417.02

PM7_COSMO_Volue_cubic_ang 530.37

PM7_Electron_Affinity_ev 0.516

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.764

PM7_Global_Hardness_ev 4.382

PM7_Global_Softness_ev 0.22820629849383842

PM7_Chemical_Potential_ev -4.898

PM7_Electronigativity_ev 4.898

PM7_Back_Donation_Energy_ev -1.0955

PM7_Electrophilicity_ev 2.7373806481058875

OPENEYE_Name (2~{R})-2-[[(2~{S})-2-(3-fluoro-4-phenyl-phenyl)propanoyl]amino]-3-imidazol-1-yl-~{N}-isopropyl-propanamide

SMILES c1ccc(cc1)c2ccc(cc2F)C(C(=O)NC(C(=O)NC(C)C)Cn3ccnc3)C

Canonical_SMILES CC(NC(=O)[C@@H](Cn1cncc1)NC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C)C

InChI 1/C24H27FN4O2/c1-16(2)27-24(31)22(14-29-12-11-26-15-29)28-23(30)17(3)19-9-10-20(21(25)13-19)18-7-5-4-6-8-18/h4-13,15-17,22H,14H2,1-3H3,(H,27,31)(H,28,30)/f/h27-28H

InChI_3D 1S/C24H27FN4O2/c1-16(2)27-24(31)22(14-29-12-11-26-15-29)28-23(30)17(3)19-9-10-20(21(25)13-19)18-7-5-4-6-8-18/h4-13,15-17,22H,14H2,1-3H3,(H,27,31)(H,28,30)/t17-,22+/m0/s1

AuxInfo 1/1/N:19,20,18,1,2,3,4,5,7,6,9,10,8,21,11,24,22,12,14,13,15,23,16,17,31,25,28,27,26,29,30/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d9;;d4s5;s6s12;s7d8;s8d13;;;;;;;s14s16s18;s17s21;s19s20;s9d11;s10s11s21;s16s23;s17s24;d16;d17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s27;s28;/rC:9.7634,3.4276,0;9.2684,4.2965,0;9.2634,2.5615,0;8.2632,4.2994,0;8.2582,2.5644,0;6.2504,2.5657,0;5.2504,2.5685,0;5.2503,4.3036,0;;-.3065,.9519,0;1.3131,.9519,0;7.753,3.4334,0;6.753,3.4363,0;4.7478,3.4331,0;6.2555,4.3096,0;1.9978,3.4289,0;-.5035,4.2911,0;2.9993,2.4304,0;-3.0048,5.1533,0;-2.0033,4.1548,0;.498,3.2926,0;2.9978,3.4304,0;.4965,4.2926,0;-2.0048,5.1548,0;1.0014,0,0;.5007,1.5426,0;1.4965,4.2941,0;-1.0048,5.1563,0;1.4991,2.5621,0;-1.0022,3.4243,0;6.7554,5.1757,0;10.2634,3.4262,0;9.5202,4.7285,0;9.5128,2.1282,0;8.0157,4.7339,0;8.0082,2.1314,0;6.4998,2.1323,0;5.0004,2.1355,0;4.999,4.7359,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.4993,2.4312,0;2.4993,2.4296,0;3.0001,1.9304,0;-3.0056,5.6533,0;-3.0041,4.6533,0;-3.5048,5.1525,0;-2.5033,4.154,0;-1.5033,4.1556,0;-2.0025,3.6548,0;-.002,3.2918,0;.998,3.2934,0;2.9971,3.9304,0;.4957,4.7926,0;-2.0056,5.6548,0;1.7458,4.7275,0;-.7555,5.5897,0;

Duplicates CHEMBL5186724

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186724.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186724.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186724.sdf

Formula	C₂₄H₂₇FN₄O₂
MW	422.5
InChIKey	RBVZOZNKURHTLS-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	4.2841
PSA	76.02
MR	117.829
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.46223
PM7_Total_Energy_ev	-5113.55526
PM7_Electronic_Energy_ev	-45622.1169
PM7_Dipole_Debye	3.49485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.516
PM7_COSMO_Area_square_ang	417.02
PM7_COSMO_Volue_cubic_ang	530.37
PM7_Electron_Affinity_ev	0.516
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.764
PM7_Global_Hardness_ev	4.382
PM7_Global_Softness_ev	0.22820629849383842
PM7_Chemical_Potential_ev	-4.898
PM7_Electronigativity_ev	4.898
PM7_Back_Donation_Energy_ev	-1.0955
PM7_Electrophilicity_ev	2.7373806481058875
OPENEYE_Name	(2~{R})-2-[[(2~{S})-2-(3-fluoro-4-phenyl-phenyl)propanoyl]amino]-3-imidazol-1-yl-~{N}-isopropyl-propanamide
SMILES	c1ccc(cc1)c2ccc(cc2F)C(C(=O)NC(C(=O)NC(C)C)Cn3ccnc3)C
Canonical_SMILES	CC(NC(=O)[C@@H](Cn1cncc1)NC(=O)[C@H](c1ccc(c(c1)F)c1ccccc1)C)C
InChI	1/C24H27FN4O2/c1-16(2)27-24(31)22(14-29-12-11-26-15-29)28-23(30)17(3)19-9-10-20(21(25)13-19)18-7-5-4-6-8-18/h4-13,15-17,22H,14H2,1-3H3,(H,27,31)(H,28,30)/f/h27-28H
InChI_3D	1S/C24H27FN4O2/c1-16(2)27-24(31)22(14-29-12-11-26-15-29)28-23(30)17(3)19-9-10-20(21(25)13-19)18-7-5-4-6-8-18/h4-13,15-17,22H,14H2,1-3H3,(H,27,31)(H,28,30)/t17-,22+/m0/s1
AuxInfo	1/1/N:19,20,18,1,2,3,4,5,7,6,9,10,8,21,11,24,22,12,14,13,15,23,16,17,31,25,28,27,26,29,30/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d9;;d4s5;s6s12;s7d8;s8d13;;;;;;;s14s16s18;s17s21;s19s20;s9d11;s10s11s21;s16s23;s17s24;d16;d17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s27;s28;/rC:9.7634,3.4276,0;9.2684,4.2965,0;9.2634,2.5615,0;8.2632,4.2994,0;8.2582,2.5644,0;6.2504,2.5657,0;5.2504,2.5685,0;5.2503,4.3036,0;;-.3065,.9519,0;1.3131,.9519,0;7.753,3.4334,0;6.753,3.4363,0;4.7478,3.4331,0;6.2555,4.3096,0;1.9978,3.4289,0;-.5035,4.2911,0;2.9993,2.4304,0;-3.0048,5.1533,0;-2.0033,4.1548,0;.498,3.2926,0;2.9978,3.4304,0;.4965,4.2926,0;-2.0048,5.1548,0;1.0014,0,0;.5007,1.5426,0;1.4965,4.2941,0;-1.0048,5.1563,0;1.4991,2.5621,0;-1.0022,3.4243,0;6.7554,5.1757,0;10.2634,3.4262,0;9.5202,4.7285,0;9.5128,2.1282,0;8.0157,4.7339,0;8.0082,2.1314,0;6.4998,2.1323,0;5.0004,2.1355,0;4.999,4.7359,0;-.2944,-.4041,0;-.7821,1.1062,0;1.7888,1.1058,0;3.4993,2.4312,0;2.4993,2.4296,0;3.0001,1.9304,0;-3.0056,5.6533,0;-3.0041,4.6533,0;-3.5048,5.1525,0;-2.5033,4.154,0;-1.5033,4.1556,0;-2.0025,3.6548,0;-.002,3.2918,0;.998,3.2934,0;2.9971,3.9304,0;.4957,4.7926,0;-2.0056,5.6548,0;1.7458,4.7275,0;-.7555,5.5897,0;
Duplicates	CHEMBL5186724
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186724.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186724.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186724.sdf