CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108504 (9102)

Formula C₃₁H₄₀F₂N₄O₅

MW 586.68

InChIKey JREYQDMTYPMSPL-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.3

logP 5.0362

PSA 116.84

MR 158.378

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.32507

PM7_Total_Energy_ev -7501.22367

PM7_Electronic_Energy_ev -75145.71308

PM7_Dipole_Debye 5.31173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.165

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 578.31

PM7_COSMO_Volue_cubic_ang 716.13

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 9.165

PM7_Energy_Gap_ev 8.931

PM7_Global_Hardness_ev 4.4655

PM7_Global_Softness_ev 0.22393908856790953

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.116375

PM7_Electrophilicity_ev 2.4728810043668124

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

SMILES c1ccc(cc1)CNCC(C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)Oc3ccccc3)(F)F

Canonical_SMILES O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CNCc1ccccc1)(F)F)C(C)C)C(C)C)Oc1ccccc1

InChI 1/C31H40F2N4O5/c1-20(2)25(27(38)31(32,33)19-34-18-22-12-7-5-8-13-22)35-28(39)24-16-11-17-37(24)29(40)26(21(3)4)36-30(41)42-23-14-9-6-10-15-23/h5-10,12-15,20-21,24-26,34H,11,16-19H2,1-4H3,(H,35,39)(H,36,41)/f/h35-36H

InChI_3D 1S/C31H40F2N4O5/c1-20(2)25(27(38)31(32,33)19-34-18-22-12-7-5-8-13-22)35-28(39)24-16-11-17-37(24)29(40)26(21(3)4)36-30(41)42-23-14-9-6-10-15-23/h5-10,12-15,20-21,24-26,34H,11,16-19H2,1-4H3,(H,35,39)(H,36,41)/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,17,7,8,9,10,18,19,25,26,29,30,11,12,20,27,28,14,13,15,16,31,41,42,35,33,34,32,37,36,38,39,40/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(32,33)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s17;s13s18;;;;;s11;;s14;s15;s21s22s27;s23s24s28;s14s26;s15s19s20;s13s27;s16s28;s25s26;d13;d14;d15;d16;s12s16;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s34;s35;/rC:-1.7882,-5.7416,0;2.3618,8.2506,0;-.7932,-5.6417,0;-2.3769,-4.9333,0;2.8656,7.3868,0;1.3617,8.252,0;-.3827,-4.7241,0;-1.9665,-4.0157,0;2.3644,6.5155,0;.8605,7.3807,0;-.9673,-3.9065,0;1.3592,6.508,0;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;-.559,-2.9936,0;.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;2.3289,-.4512,0;.8632,3.9092,0;-.1507,-2.0808,0;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;-1.9924,-6.198,0;2.6111,8.684,0;-.5006,-6.0472,0;-2.8742,-4.9854,0;3.3656,7.3883,0;1.1117,8.685,0;.1148,-4.6742,0;-2.2609,-3.6115,0;2.6163,6.0836,0;.3605,7.3814,0;.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;5.0194,-.5592,0;4.1065,-.1509,0;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;-.1026,-3.1978,0;-1.0154,-2.7895,0;.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;1.9239,-.7444,0;.3632,3.9084,0;-.4438,-1.6758,0;

Duplicates CHEMBL108504

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108504.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108504.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108504.sdf

Formula	C₃₁H₄₀F₂N₄O₅
MW	586.68
InChIKey	JREYQDMTYPMSPL-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.3
logP	5.0362
PSA	116.84
MR	158.378
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.32507
PM7_Total_Energy_ev	-7501.22367
PM7_Electronic_Energy_ev	-75145.71308
PM7_Dipole_Debye	5.31173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.165
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	578.31
PM7_COSMO_Volue_cubic_ang	716.13
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	9.165
PM7_Energy_Gap_ev	8.931
PM7_Global_Hardness_ev	4.4655
PM7_Global_Softness_ev	0.22393908856790953
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.116375
PM7_Electrophilicity_ev	2.4728810043668124
OPENEYE_Name	phenyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-4-(benzylamino)-3,3-difluoro-1-isopropyl-2-oxo-butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CNCC(C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)Oc3ccccc3)(F)F
Canonical_SMILES	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CNCc1ccccc1)(F)F)C(C)C)C(C)C)Oc1ccccc1
InChI	1/C31H40F2N4O5/c1-20(2)25(27(38)31(32,33)19-34-18-22-12-7-5-8-13-22)35-28(39)24-16-11-17-37(24)29(40)26(21(3)4)36-30(41)42-23-14-9-6-10-15-23/h5-10,12-15,20-21,24-26,34H,11,16-19H2,1-4H3,(H,35,39)(H,36,41)/f/h35-36H
InChI_3D	1S/C31H40F2N4O5/c1-20(2)25(27(38)31(32,33)19-34-18-22-12-7-5-8-13-22)35-28(39)24-16-11-17-37(24)29(40)26(21(3)4)36-30(41)42-23-14-9-6-10-15-23/h5-10,12-15,20-21,24-26,34H,11,16-19H2,1-4H3,(H,35,39)(H,36,41)/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,17,7,8,9,10,18,19,25,26,29,30,11,12,20,27,28,14,13,15,16,31,41,42,35,33,34,32,37,36,38,39,40/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(32,33)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s17;s17;s13s18;;;;;s11;;s14;s15;s21s22s27;s23s24s28;s14s26;s15s19s20;s13s27;s16s28;s25s26;d13;d14;d15;d16;s12s16;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s33;s34;s35;/rC:-1.7882,-5.7416,0;2.3618,8.2506,0;-.7932,-5.6417,0;-2.3769,-4.9333,0;2.8656,7.3868,0;1.3617,8.252,0;-.3827,-4.7241,0;-1.9665,-4.0157,0;2.3644,6.5155,0;.8605,7.3807,0;-.9673,-3.9065,0;1.3592,6.508,0;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;-.559,-2.9936,0;.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;2.3289,-.4512,0;.8632,3.9092,0;-.1507,-2.0808,0;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;-1.9924,-6.198,0;2.6111,8.684,0;-.5006,-6.0472,0;-2.8742,-4.9854,0;3.3656,7.3883,0;1.1117,8.685,0;.1148,-4.6742,0;-2.2609,-3.6115,0;2.6163,6.0836,0;.3605,7.3814,0;.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;5.0194,-.5592,0;4.1065,-.1509,0;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;-.1026,-3.1978,0;-1.0154,-2.7895,0;.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;1.9239,-.7444,0;.3632,3.9084,0;-.4438,-1.6758,0;
Duplicates	CHEMBL108504
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108504.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108504.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108504.sdf