CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110174 (10986)

Formula C₂₆H₃₆F₂N₄O₆

MW 538.59

InChIKey BLBRJWZVGWGVAB-DXBWVGEPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.24

logP 3.3825

PSA 133.91

MR 138.898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -358.7015

PM7_Total_Energy_ev -7129.50703

PM7_Electronic_Energy_ev -68562.44814

PM7_Dipole_Debye 2.58605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.198

PM7_COSMO_Area_square_ang 518.78

PM7_COSMO_Volue_cubic_ang 646.05

PM7_Electron_Affinity_ev 0.198

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.331

PM7_Global_Hardness_ev 4.6655

PM7_Global_Softness_ev 0.2143392991104919

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.166375

PM7_Electrophilicity_ev 2.534951478941164

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

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

Canonical_SMILES CC(=O)NCC(C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)Oc1ccccc1)(F)F

InChI 1/C26H36F2N4O6/c1-15(2)20(22(34)26(27,28)14-29-17(5)33)30-23(35)19-12-9-13-32(19)24(36)21(16(3)4)31-25(37)38-18-10-7-6-8-11-18/h6-8,10-11,15-16,19-21H,9,12-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,37)/f/h29-31H

InChI_3D 1S/C26H36F2N4O6/c1-15(2)20(22(34)26(27,28)14-29-17(5)33)30-23(35)19-12-9-13-32(19)24(36)21(16(3)4)31-25(37)38-18-10-7-6-8-11-18/h6-8,10-11,15-16,19-21H,9,12-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,37)/t19-,20-,21-/m0/s1

AuxInfo 1/1/N:17,18,19,20,16,1,2,3,12,4,5,13,14,21,24,25,10,6,15,22,23,8,7,9,11,26,37,38,29,28,30,27,34,32,31,33,35,36/E:(1,2)(3,4)(7,8)(10,11)(27,28)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s7s13;s10;;;;;;s8;s9;s17s18s22;s19s20s23;s8s21;s9s14s15;s7s22;s10s21;s11s23;d7;d8;d9;d10;d11;s6s11;s26;s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;s30;/rC:-1.3818,8.9949,0;-1.883,8.1295,0;-.3818,8.9993,0;-1.3791,7.2598,0;.1221,8.1296,0;-.374,7.2554,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;3.3176,4.9497,0;-.3713,5.5233,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3186,5.9497,0;2.9458,-.416,0;4.3115,-.7834,0;-1.7341,3.4232,0;-2.1022,4.7886,0;4.182,3.4487,0;3.3133,.9497,0;-.3687,3.7913,0;3.8124,.0831,0;-1.2355,4.2899,0;4.1809,2.4487,0;.5008,1.5426,0;2.8142,1.8162,0;4.1831,4.4487,0;.13,4.6581,0;1.3151,2.6838,0;5.0453,.9478,0;1.3634,3.7939,0;2.451,4.4506,0;-1.3713,5.5218,0;.1274,6.3901,0;3.1809,2.4498,0;5.1809,2.4477,0;-1.6325,9.4275,0;-2.383,8.1295,0;-.1331,9.4331,0;-1.6297,6.8271,0;.6221,8.1318,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.8186,5.9502,0;3.8186,5.9491,0;3.3192,6.4497,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;3.8782,-1.033,0;4.7447,-.5339,0;4.561,-1.2167,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;3.682,3.4493,0;4.682,3.4482,0;2.88,.7001,0;-.618,3.3579,0;4.2457,.3327,0;-.9861,4.7233,0;3.0647,2.249,0;4.6163,4.6983,0;.63,4.6588,0;

Duplicates CHEMBL110174

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110174.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110174.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110174.sdf

Formula	C₂₆H₃₆F₂N₄O₆
MW	538.59
InChIKey	BLBRJWZVGWGVAB-DXBWVGEPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.24
logP	3.3825
PSA	133.91
MR	138.898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-358.7015
PM7_Total_Energy_ev	-7129.50703
PM7_Electronic_Energy_ev	-68562.44814
PM7_Dipole_Debye	2.58605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.198
PM7_COSMO_Area_square_ang	518.78
PM7_COSMO_Volue_cubic_ang	646.05
PM7_Electron_Affinity_ev	0.198
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.331
PM7_Global_Hardness_ev	4.6655
PM7_Global_Softness_ev	0.2143392991104919
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.166375
PM7_Electrophilicity_ev	2.534951478941164
OPENEYE_Name	phenyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-4-acetamido-3,3-difluoro-1-isopropyl-2-oxo-butyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)OC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(CNC(=O)C)(F)F)C(C)C)C(C)C
Canonical_SMILES	CC(=O)NCC(C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)Oc1ccccc1)(F)F
InChI	1/C26H36F2N4O6/c1-15(2)20(22(34)26(27,28)14-29-17(5)33)30-23(35)19-12-9-13-32(19)24(36)21(16(3)4)31-25(37)38-18-10-7-6-8-11-18/h6-8,10-11,15-16,19-21H,9,12-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,37)/f/h29-31H
InChI_3D	1S/C26H36F2N4O6/c1-15(2)20(22(34)26(27,28)14-29-17(5)33)30-23(35)19-12-9-13-32(19)24(36)21(16(3)4)31-25(37)38-18-10-7-6-8-11-18/h6-8,10-11,15-16,19-21H,9,12-14H2,1-5H3,(H,29,33)(H,30,35)(H,31,37)/t19-,20-,21-/m0/s1
AuxInfo	1/1/N:17,18,19,20,16,1,2,3,12,4,5,13,14,21,24,25,10,6,15,22,23,8,7,9,11,26,37,38,29,28,30,27,34,32,31,33,35,36/E:(1,2)(3,4)(7,8)(10,11)(27,28)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s7s13;s10;;;;;;s8;s9;s17s18s22;s19s20s23;s8s21;s9s14s15;s7s22;s10s21;s11s23;d7;d8;d9;d10;d11;s6s11;s26;s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s28;s29;s30;/rC:-1.3818,8.9949,0;-1.883,8.1295,0;-.3818,8.9993,0;-1.3791,7.2598,0;.1221,8.1296,0;-.374,7.2554,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;3.3176,4.9497,0;-.3713,5.5233,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3186,5.9497,0;2.9458,-.416,0;4.3115,-.7834,0;-1.7341,3.4232,0;-2.1022,4.7886,0;4.182,3.4487,0;3.3133,.9497,0;-.3687,3.7913,0;3.8124,.0831,0;-1.2355,4.2899,0;4.1809,2.4487,0;.5008,1.5426,0;2.8142,1.8162,0;4.1831,4.4487,0;.13,4.6581,0;1.3151,2.6838,0;5.0453,.9478,0;1.3634,3.7939,0;2.451,4.4506,0;-1.3713,5.5218,0;.1274,6.3901,0;3.1809,2.4498,0;5.1809,2.4477,0;-1.6325,9.4275,0;-2.383,8.1295,0;-.1331,9.4331,0;-1.6297,6.8271,0;.6221,8.1318,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;2.8186,5.9502,0;3.8186,5.9491,0;3.3192,6.4497,0;2.6963,.0173,0;3.1954,-.8492,0;2.5125,-.6655,0;3.8782,-1.033,0;4.7447,-.5339,0;4.561,-1.2167,0;-1.3007,3.1738,0;-2.1675,3.6725,0;-1.9835,2.9898,0;-2.3516,4.3552,0;-1.8529,5.222,0;-2.5356,5.038,0;3.682,3.4493,0;4.682,3.4482,0;2.88,.7001,0;-.618,3.3579,0;4.2457,.3327,0;-.9861,4.7233,0;3.0647,2.249,0;4.6163,4.6983,0;.63,4.6588,0;
Duplicates	CHEMBL110174
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110174.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110174.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110174.sdf