CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02341 (2607)

Formula C₂₉H₃₇F₅N₄O₆

MW 632.63

InChIKey XQAMVCHQGHAELT-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 14

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 3.4695

PSA 125.12

MR 155.177

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -488.24079

PM7_Total_Energy_ev -8908.17219

PM7_Electronic_Energy_ev -85451.24543

PM7_Dipole_Debye 1.43385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 562.58

PM7_COSMO_Volue_cubic_ang 718.26

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.47

PM7_Global_Hardness_ev 4.235

PM7_Global_Softness_ev 0.2361275088547816

PM7_Chemical_Potential_ev -5.154

PM7_Electronigativity_ev 5.154

PM7_Back_Donation_Energy_ev -1.05875

PM7_Electrophilicity_ev 3.1362120425029514

OPENEYE_Name (2~{R})-1-[(2~{R})-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-~{N}-[(1~{R})-3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C(=O)N2CCOCC2)C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)C(C(F)(F)F)(F)F)C(C)C)C(C)C

Canonical_SMILES CC([C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(C(F)(F)F)(F)F)C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C

InChI 1/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/f/h35-36H

InChI_3D 1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1

AuxInfo 1/1/N:20,21,22,23,12,13,3,4,1,2,14,15,16,17,18,26,27,6,5,19,24,25,10,8,9,7,11,28,29,40,41,42,43,44,33,32,30,31,37,35,36,34,38,39/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(30,31)(32,33,34)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;s12;s12;;;s15;s16;s9s13;;;;;s10;s11;s20s21s24;s22s23s25;s10;s28;s7s15s16;s11s14s19;s8s25;s9s24;d7;d8;d9;d10;d11;s17s18;s28;s28;s29;s29;s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s32;s33;/rC:-.8631,-2.245,0;.0044,-3.7475,0;-1.7337,-2.7476,0;-.8661,-4.2501,0;.0015,-2.7475,0;-1.7396,-3.7527,0;.8675,-2.2475,0;-2.6056,-4.2527,0;-7.1467,-5.7946,0;-9.4635,-6.3984,0;-4.8377,-3.3867,0;-7.3795,-2.8835,0;-7.381,-3.885,0;-6.4272,-2.5785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.4297,-4.1983,0;-8.0488,-8.1301,0;-6.7269,-7.6276,0;-4.7037,-5.6187,0;-3.3377,-5.9848,0;-8.5513,-6.8081,0;-4.3377,-4.2527,0;-7.6391,-7.2179,0;-3.8377,-5.1187,0;-10.2744,-6.9836,0;-11.0854,-7.5687,0;.8675,-.4975,0;-5.8377,-3.3867,0;-3.4716,-3.7527,0;-8.1416,-5.8959,0;1.7335,-2.7475,0;-2.6056,-5.2527,0;-6.5616,-6.6056,0;-9.5648,-5.4036,0;-4.3377,-2.5207,0;.8675,1.5129,0;-9.6893,-7.7945,0;-10.8596,-6.1726,0;-10.5002,-8.3796,0;-11.6705,-6.7578,0;-11.8963,-8.1538,0;-.8624,-1.745,0;.4378,-3.9969,0;-2.1659,-2.4963,0;-.8647,-4.7501,0;-7.8769,-2.9346,0;-7.4818,-2.3941,0;-7.4865,-4.3738,0;-7.8782,-3.8316,0;-6.6296,-2.1213,0;-5.9942,-2.3285,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-5.9973,-4.4494,0;-8.5049,-7.9252,0;-7.5927,-8.3349,0;-8.2536,-8.5862,0;-6.9317,-8.0837,0;-6.522,-7.1715,0;-6.2708,-7.8324,0;-4.9537,-5.1857,0;-4.4537,-6.0517,0;-5.1367,-5.8687,0;-3.7707,-6.2348,0;-2.9046,-5.7348,0;-3.0877,-6.4178,0;-8.7561,-7.2642,0;-4.7707,-4.5027,0;-7.4342,-6.7618,0;-3.4046,-4.8687,0;-3.4716,-3.2527,0;-8.4341,-5.4905,0;

Duplicates DB02341

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02341.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02341.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02341.sdf

Formula	C₂₉H₃₇F₅N₄O₆
MW	632.63
InChIKey	XQAMVCHQGHAELT-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	14
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	3.4695
PSA	125.12
MR	155.177
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-488.24079
PM7_Total_Energy_ev	-8908.17219
PM7_Electronic_Energy_ev	-85451.24543
PM7_Dipole_Debye	1.43385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	562.58
PM7_COSMO_Volue_cubic_ang	718.26
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.47
PM7_Global_Hardness_ev	4.235
PM7_Global_Softness_ev	0.2361275088547816
PM7_Chemical_Potential_ev	-5.154
PM7_Electronigativity_ev	5.154
PM7_Back_Donation_Energy_ev	-1.05875
PM7_Electrophilicity_ev	3.1362120425029514
OPENEYE_Name	(2~{R})-1-[(2~{R})-3-methyl-2-[[4-(morpholine-4-carbonyl)benzoyl]amino]butanoyl]-~{N}-[(1~{R})-3,3,4,4,4-pentafluoro-1-isopropyl-2-oxo-butyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=O)N2CCOCC2)C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)C(C(F)(F)F)(F)F)C(C)C)C(C)C
Canonical_SMILES	CC([C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(C(F)(F)F)(F)F)C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C
InChI	1/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/f/h35-36H
InChI_3D	1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1
AuxInfo	1/1/N:20,21,22,23,12,13,3,4,1,2,14,15,16,17,18,26,27,6,5,19,24,25,10,8,9,7,11,28,29,40,41,42,43,44,33,32,30,31,37,35,36,34,38,39/E:(1,2)(3,4)(7,8)(9,10)(12,13)(14,15)(30,31)(32,33,34)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;;;;;s12;s12;;;s15;s16;s9s13;;;;;s10;s11;s20s21s24;s22s23s25;s10;s28;s7s15s16;s11s14s19;s8s25;s9s24;d7;d8;d9;d10;d11;s17s18;s28;s28;s29;s29;s29;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s32;s33;/rC:-.8631,-2.245,0;.0044,-3.7475,0;-1.7337,-2.7476,0;-.8661,-4.2501,0;.0015,-2.7475,0;-1.7396,-3.7527,0;.8675,-2.2475,0;-2.6056,-4.2527,0;-7.1467,-5.7946,0;-9.4635,-6.3984,0;-4.8377,-3.3867,0;-7.3795,-2.8835,0;-7.381,-3.885,0;-6.4272,-2.5785,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.4297,-4.1983,0;-8.0488,-8.1301,0;-6.7269,-7.6276,0;-4.7037,-5.6187,0;-3.3377,-5.9848,0;-8.5513,-6.8081,0;-4.3377,-4.2527,0;-7.6391,-7.2179,0;-3.8377,-5.1187,0;-10.2744,-6.9836,0;-11.0854,-7.5687,0;.8675,-.4975,0;-5.8377,-3.3867,0;-3.4716,-3.7527,0;-8.1416,-5.8959,0;1.7335,-2.7475,0;-2.6056,-5.2527,0;-6.5616,-6.6056,0;-9.5648,-5.4036,0;-4.3377,-2.5207,0;.8675,1.5129,0;-9.6893,-7.7945,0;-10.8596,-6.1726,0;-10.5002,-8.3796,0;-11.6705,-6.7578,0;-11.8963,-8.1538,0;-.8624,-1.745,0;.4378,-3.9969,0;-2.1659,-2.4963,0;-.8647,-4.7501,0;-7.8769,-2.9346,0;-7.4818,-2.3941,0;-7.4865,-4.3738,0;-7.8782,-3.8316,0;-6.6296,-2.1213,0;-5.9942,-2.3285,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;-5.9973,-4.4494,0;-8.5049,-7.9252,0;-7.5927,-8.3349,0;-8.2536,-8.5862,0;-6.9317,-8.0837,0;-6.522,-7.1715,0;-6.2708,-7.8324,0;-4.9537,-5.1857,0;-4.4537,-6.0517,0;-5.1367,-5.8687,0;-3.7707,-6.2348,0;-2.9046,-5.7348,0;-3.0877,-6.4178,0;-8.7561,-7.2642,0;-4.7707,-4.5027,0;-7.4342,-6.7618,0;-3.4046,-4.8687,0;-3.4716,-3.2527,0;-8.4341,-5.4905,0;
Duplicates	DB02341
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02341.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02341.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02341.sdf