CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105981 (6254)

Formula C₂₈H₄₀F₂N₄O₆

MW 566.65

InChIKey SHUQVIBRCISECP-WBGHFXQHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 4

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 3.61

logP 3.4226

PSA 133.91

MR 148.504

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -354.31882

PM7_Total_Energy_ev -7428.72235

PM7_Electronic_Energy_ev -74788.53387

PM7_Dipole_Debye 3.10766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.307

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 528.71

PM7_COSMO_Volue_cubic_ang 691.16

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 9.307

PM7_Energy_Gap_ev 9.039

PM7_Global_Hardness_ev 4.5195

PM7_Global_Softness_ev 0.22126341409447947

PM7_Chemical_Potential_ev -4.7875

PM7_Electronigativity_ev 4.7875

PM7_Back_Donation_Energy_ev -1.129875

PM7_Electrophilicity_ev 2.535696011726961

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-3,3-difluoro-1-isopropyl-2,4-dioxo-4-(propylamino)butyl]-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide

SMILES c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(C(=O)NCCC)(F)F)C(C)C)C(C)C)OC

Canonical_SMILES CCCNC(=O)C(C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c1ccc(cc1)OC)(F)F

InChI 1/C28H40F2N4O6/c1-7-14-31-27(39)28(29,30)23(35)21(16(2)3)32-25(37)20-9-8-15-34(20)26(38)22(17(4)5)33-24(36)18-10-12-19(40-6)13-11-18/h10-13,16-17,20-22H,7-9,14-15H2,1-6H3,(H,31,39)(H,32,37)(H,33,36)/f/h31-33H

InChI_3D 1S/C28H40F2N4O6/c1-7-14-31-27(39)28(29,30)23(35)21(16(2)3)32-25(37)20-9-8-15-34(20)26(38)22(17(4)5)33-24(36)18-10-12-19(40-6)13-11-18/h10-13,16-17,20-22H,7-9,14-15H2,1-6H3,(H,31,39)(H,32,37)(H,33,36)/t20-,21-,22-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,22,12,13,1,2,3,4,23,14,26,27,5,6,15,24,25,9,7,8,10,11,28,39,40,32,31,30,29,35,33,34,36,37,38/E:(2,3)(4,5)(10,11)(12,13)(29,30)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s12;s12;s8s13;;;;;;;s16;s22;s9;s10;s17s18s24;s19s20s25;s9s11;s10s14s15;s7s25;s8s24;s11s23;d7;d8;d9;d10;d11;s6s21;s28;s28;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s31;s32;/rC:-.3765,7.2539,0;1.1274,6.3887,0;.1248,8.1252,0;1.6287,7.26,0;.1274,6.3901,0;1.1299,8.1327,0;-.3713,5.5233,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;5.1809,2.4477,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.6818,3.31,0;2.9458,-.416,0;4.3115,-.7834,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.1273,9.8648,0;7.6818,3.311,0;6.6818,3.3121,0;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;.13,4.6581,0;2.8142,1.8162,0;5.6818,3.3132,0;-1.3713,5.5218,0;1.3151,2.6838,0;5.0453,.9478,0;1.3634,3.7939,0;5.68,1.5811,0;1.6286,8.9995,0;4.182,3.4487,0;3.1809,2.4498,0;-.8765,7.2524,0;1.3774,5.9557,0;-.1272,8.5571,0;2.1287,7.2593,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;8.6824,3.81,0;8.6813,2.81,0;9.1818,3.3095,0;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;.6946,9.6141,0;1.5599,10.1154,0;.8766,10.2974,0;7.6813,2.811,0;7.6824,3.811,0;6.6813,2.8121,0;6.6824,3.8121,0;2.88,.7001,0;-.618,3.3579,0;4.2457,.3327,0;-.9861,4.7233,0;.63,4.6588,0;3.0647,2.249,0;5.4323,3.7465,0;

Duplicates CHEMBL105981

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105981.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105981.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105981.sdf

Formula	C₂₈H₄₀F₂N₄O₆
MW	566.65
InChIKey	SHUQVIBRCISECP-WBGHFXQHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	4
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	3.61
logP	3.4226
PSA	133.91
MR	148.504
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-354.31882
PM7_Total_Energy_ev	-7428.72235
PM7_Electronic_Energy_ev	-74788.53387
PM7_Dipole_Debye	3.10766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.307
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	528.71
PM7_COSMO_Volue_cubic_ang	691.16
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	9.307
PM7_Energy_Gap_ev	9.039
PM7_Global_Hardness_ev	4.5195
PM7_Global_Softness_ev	0.22126341409447947
PM7_Chemical_Potential_ev	-4.7875
PM7_Electronigativity_ev	4.7875
PM7_Back_Donation_Energy_ev	-1.129875
PM7_Electrophilicity_ev	2.535696011726961
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-3,3-difluoro-1-isopropyl-2,4-dioxo-4-(propylamino)butyl]-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
SMILES	c1cc(ccc1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)C(C(=O)NCCC)(F)F)C(C)C)C(C)C)OC
Canonical_SMILES	CCCNC(=O)C(C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)c1ccc(cc1)OC)(F)F
InChI	1/C28H40F2N4O6/c1-7-14-31-27(39)28(29,30)23(35)21(16(2)3)32-25(37)20-9-8-15-34(20)26(38)22(17(4)5)33-24(36)18-10-12-19(40-6)13-11-18/h10-13,16-17,20-22H,7-9,14-15H2,1-6H3,(H,31,39)(H,32,37)(H,33,36)/f/h31-33H
InChI_3D	1S/C28H40F2N4O6/c1-7-14-31-27(39)28(29,30)23(35)21(16(2)3)32-25(37)20-9-8-15-34(20)26(38)22(17(4)5)33-24(36)18-10-12-19(40-6)13-11-18/h10-13,16-17,20-22H,7-9,14-15H2,1-6H3,(H,31,39)(H,32,37)(H,33,36)/t20-,21-,22-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,22,12,13,1,2,3,4,23,14,26,27,5,6,15,24,25,9,7,8,10,11,28,39,40,32,31,30,29,35,33,34,36,37,38/E:(2,3)(4,5)(10,11)(12,13)(29,30)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;;s12;s12;s8s13;;;;;;;s16;s22;s9;s10;s17s18s24;s19s20s25;s9s11;s10s14s15;s7s25;s8s24;s11s23;d7;d8;d9;d10;d11;s6s21;s28;s28;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s30;s31;s32;/rC:-.3765,7.2539,0;1.1274,6.3887,0;.1248,8.1252,0;1.6287,7.26,0;.1274,6.3901,0;1.1299,8.1327,0;-.3713,5.5233,0;1.8142,1.8173,0;4.1799,1.4487,0;.4981,3.2926,0;5.1809,2.4477,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;8.6818,3.31,0;2.9458,-.416,0;4.3115,-.7834,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.1273,9.8648,0;7.6818,3.311,0;6.6818,3.3121,0;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;.13,4.6581,0;2.8142,1.8162,0;5.6818,3.3132,0;-1.3713,5.5218,0;1.3151,2.6838,0;5.0453,.9478,0;1.3634,3.7939,0;5.68,1.5811,0;1.6286,8.9995,0;4.182,3.4487,0;3.1809,2.4498,0;-.8765,7.2524,0;1.3774,5.9557,0;-.1272,8.5571,0;2.1287,7.2593,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;8.6824,3.81,0;8.6813,2.81,0;9.1818,3.3095,0;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;.6946,9.6141,0;1.5599,10.1154,0;.8766,10.2974,0;7.6813,2.811,0;7.6824,3.811,0;6.6813,2.8121,0;6.6824,3.8121,0;2.88,.7001,0;-.618,3.3579,0;4.2457,.3327,0;-.9861,4.7233,0;.63,4.6588,0;3.0647,2.249,0;5.4323,3.7465,0;
Duplicates	CHEMBL105981
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105981.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105981.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105981.sdf