CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107993 (8556)

Formula C₂₅H₃₆F₂N₄O₅

MW 510.58

InChIKey LCAIRYPZVCLRKX-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.17

logP 3.6523

PSA 130.83

MR 133.356

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.34365

PM7_Total_Energy_ev -6710.93693

PM7_Electronic_Energy_ev -63020.81941

PM7_Dipole_Debye 5.98116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev -0.27

PM7_COSMO_Area_square_ang 499.31

PM7_COSMO_Volue_cubic_ang 620.31

PM7_Electron_Affinity_ev 0.27

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 9.294

PM7_Global_Hardness_ev 4.647

PM7_Global_Softness_ev 0.21519259737465032

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.16175

PM7_Electrophilicity_ev 2.601343770174306

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

SMILES c1ccc(cc1)COC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(CN)(F)F)C(C)C)C(C)C

Canonical_SMILES NCC(C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)(F)F

InChI 1/C25H36F2N4O5/c1-15(2)19(21(32)25(26,27)14-28)29-22(33)18-11-8-12-31(18)23(34)20(16(3)4)30-24(35)36-13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-20H,8,11-14,28H2,1-4H3,(H,29,33)(H,30,35)/f/h29-30H

InChI_3D 1S/C25H36F2N4O5/c1-15(2)19(21(32)25(26,27)14-28)29-22(33)18-11-8-12-31(18)23(34)20(16(3)4)30-24(35)36-13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-20H,8,11-14,28H2,1-4H3,(H,29,33)(H,30,35)/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:15,16,17,18,1,2,3,11,4,5,12,13,19,20,23,24,6,14,21,22,8,7,9,10,25,35,36,27,28,29,26,31,30,32,33,34/E:(1,2)(3,4)(6,7)(9,10)(26,27)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;;;;;s6;;s8;s9;s15s16s21;s17s18s22;s8s20;s9s13s14;s20;s7s21;s10s22;d7;d8;d9;d10;s10s19;s25;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s28;s29;/rC:2.8605,9.1174,0;3.3643,8.2536,0;1.8604,9.1188,0;2.863,7.3823,0;1.3592,8.2475,0;1.8579,7.3748,0;2.2261,.5435,0;2.8334,-1.7724,0;.4993,2.5426,0;1.3619,4.776,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.5629,-.355,0;5.0674,-1.6762,0;2.7311,2.68,0;3.0951,4.0466,0;1.3592,6.508,0;.844,-1.978,0;3.2418,-.8596,0;1.3645,3.0439,0;4.1546,-1.2679,0;2.2298,3.5452,0;1.8387,-1.8752,0;.5008,1.5426,0;-.1507,-2.0808,0;2.3289,-.4512,0;.8632,3.9092,0;3.0362,1.1299,0;3.4198,-2.5824,0;-.3675,3.0413,0;2.3619,4.7775,0;.8606,5.6412,0;1.7359,-.8805,0;1.9415,-2.8699,0;3.1098,9.5508,0;3.8643,8.2551,0;1.6104,9.5518,0;3.115,6.9504,0;.8592,8.2482,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.1065,-.1509,0;5.0194,-.5592,0;4.7671,.1014,0;4.8633,-2.1326,0;5.2716,-1.2198,0;5.5239,-1.8804,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;1.7926,6.2587,0;.9258,6.7574,0;.7926,-1.4806,0;.8954,-2.4753,0;3.4459,-.4031,0;1.6152,2.6113,0;3.9504,-1.7243,0;1.9791,3.9779,0;-.4438,-1.6758,0;-.3548,-2.5372,0;1.9239,-.7444,0;.3632,3.9084,0;

Duplicates CHEMBL107993;CHEMBL306105_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107993.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107993.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107993.sdf

Formula	C₂₅H₃₆F₂N₄O₅
MW	510.58
InChIKey	LCAIRYPZVCLRKX-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.17
logP	3.6523
PSA	130.83
MR	133.356
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.34365
PM7_Total_Energy_ev	-6710.93693
PM7_Electronic_Energy_ev	-63020.81941
PM7_Dipole_Debye	5.98116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	-0.27
PM7_COSMO_Area_square_ang	499.31
PM7_COSMO_Volue_cubic_ang	620.31
PM7_Electron_Affinity_ev	0.27
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	9.294
PM7_Global_Hardness_ev	4.647
PM7_Global_Softness_ev	0.21519259737465032
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.16175
PM7_Electrophilicity_ev	2.601343770174306
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-4-amino-3,3-difluoro-1-isopropyl-2-oxo-butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(CN)(F)F)C(C)C)C(C)C
Canonical_SMILES	NCC(C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)(F)F
InChI	1/C25H36F2N4O5/c1-15(2)19(21(32)25(26,27)14-28)29-22(33)18-11-8-12-31(18)23(34)20(16(3)4)30-24(35)36-13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-20H,8,11-14,28H2,1-4H3,(H,29,33)(H,30,35)/f/h29-30H
InChI_3D	1S/C25H36F2N4O5/c1-15(2)19(21(32)25(26,27)14-28)29-22(33)18-11-8-12-31(18)23(34)20(16(3)4)30-24(35)36-13-17-9-6-5-7-10-17/h5-7,9-10,15-16,18-20H,8,11-14,28H2,1-4H3,(H,29,33)(H,30,35)/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:15,16,17,18,1,2,3,11,4,5,12,13,19,20,23,24,6,14,21,22,8,7,9,10,25,35,36,27,28,29,26,31,30,32,33,34/E:(1,2)(3,4)(6,7)(9,10)(26,27)/F:m/E:m/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s11;s11;s7s12;;;;;s6;;s8;s9;s15s16s21;s17s18s22;s8s20;s9s13s14;s20;s7s21;s10s22;d7;d8;d9;d10;s10s19;s25;s25;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s27;s27;s28;s29;/rC:2.8605,9.1174,0;3.3643,8.2536,0;1.8604,9.1188,0;2.863,7.3823,0;1.3592,8.2475,0;1.8579,7.3748,0;2.2261,.5435,0;2.8334,-1.7724,0;.4993,2.5426,0;1.3619,4.776,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.5629,-.355,0;5.0674,-1.6762,0;2.7311,2.68,0;3.0951,4.0466,0;1.3592,6.508,0;.844,-1.978,0;3.2418,-.8596,0;1.3645,3.0439,0;4.1546,-1.2679,0;2.2298,3.5452,0;1.8387,-1.8752,0;.5008,1.5426,0;-.1507,-2.0808,0;2.3289,-.4512,0;.8632,3.9092,0;3.0362,1.1299,0;3.4198,-2.5824,0;-.3675,3.0413,0;2.3619,4.7775,0;.8606,5.6412,0;1.7359,-.8805,0;1.9415,-2.8699,0;3.1098,9.5508,0;3.8643,8.2551,0;1.6104,9.5518,0;3.115,6.9504,0;.8592,8.2482,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;4.1065,-.1509,0;5.0194,-.5592,0;4.7671,.1014,0;4.8633,-2.1326,0;5.2716,-1.2198,0;5.5239,-1.8804,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;1.7926,6.2587,0;.9258,6.7574,0;.7926,-1.4806,0;.8954,-2.4753,0;3.4459,-.4031,0;1.6152,2.6113,0;3.9504,-1.7243,0;1.9791,3.9779,0;-.4438,-1.6758,0;-.3548,-2.5372,0;1.9239,-.7444,0;.3632,3.9084,0;
Duplicates	CHEMBL107993;CHEMBL306105_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107993.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107993.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107993.sdf