CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110364 (11200)

Formula C₃₀H₃₇F₂N₅O₆

MW 601.65

InChIKey YYIOBZRFDIGWAZ-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 82

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.56

logP 3.9578

PSA 146.8

MR 156.373

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.92988

PM7_Total_Energy_ev -7819.25233

PM7_Electronic_Energy_ev -79767.73451

PM7_Dipole_Debye 4.59918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 554.69

PM7_COSMO_Volue_cubic_ang 739.54

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.465

PM7_Global_Hardness_ev 4.2325

PM7_Global_Softness_ev 0.23626698168930893

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.058125

PM7_Electrophilicity_ev 2.932700088600118

OPENEYE_Name phenyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-3,3-difluoro-1-isopropyl-2,4-dioxo-4-(2-pyridylmethylamino)butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)OC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(C(=O)NCc3ccccn3)(F)F)C(C)C)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(C(=O)NCc1ccccn1)(F)F)C(C)C)C(C)C)Oc1ccccc1

InChI 1/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)28(41)34-17-20-11-8-9-15-33-20)35-26(39)22-14-10-16-37(22)27(40)24(19(3)4)36-29(42)43-21-12-6-5-7-13-21/h5-9,11-13,15,18-19,22-24H,10,14,16-17H2,1-4H3,(H,34,41)(H,35,39)(H,36,42)/f/h34-36H

InChI_3D 1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)28(41)34-17-20-11-8-9-15-33-20)35-26(39)22-14-10-16-37(22)27(40)24(19(3)4)36-29(42)43-21-12-6-5-7-13-21/h5-9,11-13,15,18-19,22-24H,10,14,16-17H2,1-4H3,(H,34,41)(H,35,39)(H,36,42)/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,17,8,6,7,18,9,19,25,28,29,11,10,20,26,27,13,12,14,15,16,30,42,43,31,34,33,35,32,37,36,38,39,40,41/E:(1,2)(3,4)(6,7)(12,13)(31,32)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;;;s17;s17;s12s18;;;;;s11;s13;s14;s21s22s26;s23s24s27;s13s15;d9s11;s14s19s20;s12s26;s15s25;s16s27;d12;d13;d14;d15;d16;s10s16;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;/rC:4.4205,13.5392,0;5.2852,13.0369,0;3.5503,13.0465,0;;-.8675,.4975,0;5.2797,12.0317,0;3.5447,12.0413,0;.8675,.4975,0;-.8675,1.5027,0;4.4094,11.5288,0;.8675,1.5027,0;5.2101,5.722,0;2.9755,4.8625,0;5.62,7.656,0;2.6054,3.4976,0;5.2671,10.024,0;7.6872,5.0453,0;6.8179,4.548,0;7.4807,6.0237,0;6.0746,5.2194,0;3.1161,7.0942,0;1.749,6.7322,0;7.4928,8.8777,0;7.1344,10.2458,0;1.735,2.0001,0;3.4781,5.7271,0;6.1248,8.5193,0;2.6135,6.2296,0;6.6296,9.3825,0;3.4729,3.995,0;0,2.0104,0;6.4866,6.1357,0;4.3426,5.2245,0;2.6025,2.4976,0;5.2615,9.0241,0;5.213,6.722,0;1.9755,4.8655,0;4.62,7.6616,0;1.7409,4.0001,0;6.1359,10.5192,0;4.4038,10.5288,0;3.9704,3.1275,0;4.3404,4.4925,0;4.4233,14.0392,0;5.7193,13.2851,0;3.119,13.2995,0;0,-.5,0;-1.3001,.2469,0;5.712,11.7806,0;3.1096,11.795,0;1.3001,.2469,0;-1.3012,1.7514,0;7.8891,4.5879,0;8.1631,5.1987,0;6.4455,4.2144,0;7.1105,4.1426,0;7.9781,6.0742,0;7.4834,6.5237,0;5.7798,4.8156,0;3.5483,6.8429,0;3.3673,7.5264,0;2.6838,7.3454,0;2.0002,7.1644,0;1.4977,6.2999,0;1.3167,6.9835,0;7.7452,9.3093,0;7.2404,8.4461,0;7.9244,8.6253,0;6.7027,10.4981,0;7.3868,10.6774,0;7.566,9.9934,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7293,6.1593,0;6.5564,8.2669,0;2.3622,5.7973,0;6.1979,9.6349,0;4.3411,4.7245,0;3.0348,2.2463,0;4.8271,8.7765,0;

Duplicates CHEMBL110364

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110364.sdf

Formula	C₃₀H₃₇F₂N₅O₆
MW	601.65
InChIKey	YYIOBZRFDIGWAZ-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	82
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.56
logP	3.9578
PSA	146.8
MR	156.373
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.92988
PM7_Total_Energy_ev	-7819.25233
PM7_Electronic_Energy_ev	-79767.73451
PM7_Dipole_Debye	4.59918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	554.69
PM7_COSMO_Volue_cubic_ang	739.54
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.465
PM7_Global_Hardness_ev	4.2325
PM7_Global_Softness_ev	0.23626698168930893
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.058125
PM7_Electrophilicity_ev	2.932700088600118
OPENEYE_Name	phenyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-3,3-difluoro-1-isopropyl-2,4-dioxo-4-(2-pyridylmethylamino)butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)OC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(C(=O)NCc3ccccn3)(F)F)C(C)C)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(C(=O)NCc1ccccn1)(F)F)C(C)C)C(C)C)Oc1ccccc1
InChI	1/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)28(41)34-17-20-11-8-9-15-33-20)35-26(39)22-14-10-16-37(22)27(40)24(19(3)4)36-29(42)43-21-12-6-5-7-13-21/h5-9,11-13,15,18-19,22-24H,10,14,16-17H2,1-4H3,(H,34,41)(H,35,39)(H,36,42)/f/h34-36H
InChI_3D	1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)28(41)34-17-20-11-8-9-15-33-20)35-26(39)22-14-10-16-37(22)27(40)24(19(3)4)36-29(42)43-21-12-6-5-7-13-21/h5-9,11-13,15,18-19,22-24H,10,14,16-17H2,1-4H3,(H,34,41)(H,35,39)(H,36,42)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,17,8,6,7,18,9,19,25,28,29,11,10,20,26,27,13,12,14,15,16,30,42,43,31,34,33,35,32,37,36,38,39,40,41/E:(1,2)(3,4)(6,7)(12,13)(31,32)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;;;;;;;s17;s17;s12s18;;;;;s11;s13;s14;s21s22s26;s23s24s27;s13s15;d9s11;s14s19s20;s12s26;s15s25;s16s27;d12;d13;d14;d15;d16;s10s16;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;/rC:4.4205,13.5392,0;5.2852,13.0369,0;3.5503,13.0465,0;;-.8675,.4975,0;5.2797,12.0317,0;3.5447,12.0413,0;.8675,.4975,0;-.8675,1.5027,0;4.4094,11.5288,0;.8675,1.5027,0;5.2101,5.722,0;2.9755,4.8625,0;5.62,7.656,0;2.6054,3.4976,0;5.2671,10.024,0;7.6872,5.0453,0;6.8179,4.548,0;7.4807,6.0237,0;6.0746,5.2194,0;3.1161,7.0942,0;1.749,6.7322,0;7.4928,8.8777,0;7.1344,10.2458,0;1.735,2.0001,0;3.4781,5.7271,0;6.1248,8.5193,0;2.6135,6.2296,0;6.6296,9.3825,0;3.4729,3.995,0;0,2.0104,0;6.4866,6.1357,0;4.3426,5.2245,0;2.6025,2.4976,0;5.2615,9.0241,0;5.213,6.722,0;1.9755,4.8655,0;4.62,7.6616,0;1.7409,4.0001,0;6.1359,10.5192,0;4.4038,10.5288,0;3.9704,3.1275,0;4.3404,4.4925,0;4.4233,14.0392,0;5.7193,13.2851,0;3.119,13.2995,0;0,-.5,0;-1.3001,.2469,0;5.712,11.7806,0;3.1096,11.795,0;1.3001,.2469,0;-1.3012,1.7514,0;7.8891,4.5879,0;8.1631,5.1987,0;6.4455,4.2144,0;7.1105,4.1426,0;7.9781,6.0742,0;7.4834,6.5237,0;5.7798,4.8156,0;3.5483,6.8429,0;3.3673,7.5264,0;2.6838,7.3454,0;2.0002,7.1644,0;1.4977,6.2999,0;1.3167,6.9835,0;7.7452,9.3093,0;7.2404,8.4461,0;7.9244,8.6253,0;6.7027,10.4981,0;7.3868,10.6774,0;7.566,9.9934,0;1.4863,2.4339,0;1.9837,1.5664,0;3.7293,6.1593,0;6.5564,8.2669,0;2.3622,5.7973,0;6.1979,9.6349,0;4.3411,4.7245,0;3.0348,2.2463,0;4.8271,8.7765,0;
Duplicates	CHEMBL110364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110364.sdf