CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109949 (10729)

Formula C₃₂H₄₀F₂N₄O₆

MW 614.69

InChIKey IDTAEQZNAKXNBR-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 86

Rotat_Bonds 17

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 4.41

logP 4.3264

PSA 133.91

MR 163.598

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.86392

PM7_Total_Energy_ev -7919.75611

PM7_Electronic_Energy_ev -85734.08594

PM7_Dipole_Debye 7.19854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.373

PM7_COSMO_Area_square_ang 534.55

PM7_COSMO_Volue_cubic_ang 756.74

PM7_Electron_Affinity_ev 0.373

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.999

PM7_Global_Hardness_ev 4.4995

PM7_Global_Softness_ev 0.222246916324036

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.124875

PM7_Electrophilicity_ev 2.6382104956106236

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

SMILES c1ccc(cc1)C(=O)NCC(C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c3ccc(cc3)OC)(F)F

Canonical_SMILES COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CNC(=O)c1ccccc1)(F)F)C(C)C)C(C)C

InChI 1/C32H40F2N4O6/c1-19(2)25(27(39)32(33,34)18-35-28(40)21-10-7-6-8-11-21)36-30(42)24-12-9-17-38(24)31(43)26(20(3)4)37-29(41)22-13-15-23(44-5)16-14-22/h6-8,10-11,13-16,19-20,24-26H,9,12,17-18H2,1-5H3,(H,35,40)(H,36,42)(H,37,41)/f/h35-37H

InChI_3D 1S/C32H40F2N4O6/c1-19(2)25(27(39)32(33,34)18-35-28(40)21-10-7-6-8-11-21)36-30(42)24-12-9-17-38(24)31(43)26(20(3)4)37-29(41)22-13-15-23(44-5)16-14-22/h6-8,10-11,13-16,19-20,24-26H,9,12,17-18H2,1-5H3,(H,35,40)(H,36,42)(H,37,41)/t24-,25-,26-/m0/s1

AuxInfo 1/1/N:22,23,24,25,26,1,2,3,18,4,5,19,6,7,8,9,20,27,30,31,10,11,12,21,28,29,16,13,14,15,17,32,43,44,34,36,35,33,40,37,38,39,41,42/E:(1,2)(3,4)(7,8)(10,11)(13,14)(15,16)(33,34)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;;;;;s18;s18;s15s19;;;;;;;s16;s17;s22s23s28;s24s25s29;s16s27;s17s20s21;s13s27;s14s29;s15s28;d13;d14;d15;d16;d17;s12s26;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;s34;s35;s36;/rC:3.6815,-5.4116,0;2.8146,-4.9132,0;4.5496,-4.915,0;2.8156,-3.908,0;4.5506,-3.9098,0;-.3765,7.2539,0;1.1274,6.3887,0;.1248,8.1252,0;1.6287,7.26,0;3.6837,-3.4012,0;.1274,6.3901,0;1.1299,8.1327,0;3.6847,-2.4012,0;-.3713,5.5233,0;2.1899,2.4664,0;2.8224,1.0997,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.0546,1.2313,0;5.4221,2.5969,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.1273,9.8648,0;2.8203,-.9003,0;3.689,1.5988,0;-.3687,3.7913,0;4.5555,2.0979,0;-1.2355,4.2899,0;2.8214,.0997,0;.5008,1.5426,0;2.8192,-1.9003,0;.13,4.6581,0;3.1899,2.4653,0;4.5513,-1.9021,0;-1.3713,5.5218,0;1.6908,3.333,0;1.9569,1.6006,0;1.3634,3.7939,0;1.6286,8.9995,0;3.8214,.0986,0;1.8214,.1008,0;3.681,-5.9116,0;2.3816,-5.1633,0;4.9819,-5.1661,0;2.3821,-3.6588,0;4.9846,-3.6616,0;-.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;4.6213,.9818,0;5.4879,1.4809,0;5.3042,.798,0;5.6716,2.1637,0;5.1726,3.0302,0;5.8554,2.8465,0;-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;3.3203,-.9008,0;2.3203,-.8998,0;3.9385,1.1655,0;-.618,3.3579,0;4.306,2.5311,0;-.9861,4.7233,0;2.386,-2.1498,0;.63,4.6588,0;3.4404,2.8981,0;

Duplicates CHEMBL109949

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109949.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109949.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109949.sdf

Formula	C₃₂H₄₀F₂N₄O₆
MW	614.69
InChIKey	IDTAEQZNAKXNBR-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	86
Rotat_Bonds	17
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	4.41
logP	4.3264
PSA	133.91
MR	163.598
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.86392
PM7_Total_Energy_ev	-7919.75611
PM7_Electronic_Energy_ev	-85734.08594
PM7_Dipole_Debye	7.19854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.373
PM7_COSMO_Area_square_ang	534.55
PM7_COSMO_Volue_cubic_ang	756.74
PM7_Electron_Affinity_ev	0.373
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.999
PM7_Global_Hardness_ev	4.4995
PM7_Global_Softness_ev	0.222246916324036
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.124875
PM7_Electrophilicity_ev	2.6382104956106236
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-4-benzamido-3,3-difluoro-1-isopropyl-2-oxo-butyl]-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(cc1)C(=O)NCC(C(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c3ccc(cc3)OC)(F)F
Canonical_SMILES	COc1ccc(cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CNC(=O)c1ccccc1)(F)F)C(C)C)C(C)C
InChI	1/C32H40F2N4O6/c1-19(2)25(27(39)32(33,34)18-35-28(40)21-10-7-6-8-11-21)36-30(42)24-12-9-17-38(24)31(43)26(20(3)4)37-29(41)22-13-15-23(44-5)16-14-22/h6-8,10-11,13-16,19-20,24-26H,9,12,17-18H2,1-5H3,(H,35,40)(H,36,42)(H,37,41)/f/h35-37H
InChI_3D	1S/C32H40F2N4O6/c1-19(2)25(27(39)32(33,34)18-35-28(40)21-10-7-6-8-11-21)36-30(42)24-12-9-17-38(24)31(43)26(20(3)4)37-29(41)22-13-15-23(44-5)16-14-22/h6-8,10-11,13-16,19-20,24-26H,9,12,17-18H2,1-5H3,(H,35,40)(H,36,42)(H,37,41)/t24-,25-,26-/m0/s1
AuxInfo	1/1/N:22,23,24,25,26,1,2,3,18,4,5,19,6,7,8,9,20,27,30,31,10,11,12,21,28,29,16,13,14,15,17,32,43,44,34,36,35,33,40,37,38,39,41,42/E:(1,2)(3,4)(7,8)(10,11)(13,14)(15,16)(33,34)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;;;;;s18;s18;s15s19;;;;;;;s16;s17;s22s23s28;s24s25s29;s16s27;s17s20s21;s13s27;s14s29;s15s28;d13;d14;d15;d16;d17;s12s26;s32;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s29;s30;s31;s34;s35;s36;/rC:3.6815,-5.4116,0;2.8146,-4.9132,0;4.5496,-4.915,0;2.8156,-3.908,0;4.5506,-3.9098,0;-.3765,7.2539,0;1.1274,6.3887,0;.1248,8.1252,0;1.6287,7.26,0;3.6837,-3.4012,0;.1274,6.3901,0;1.1299,8.1327,0;3.6847,-2.4012,0;-.3713,5.5233,0;2.1899,2.4664,0;2.8224,1.0997,0;.4981,3.2926,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;5.0546,1.2313,0;5.4221,2.5969,0;-1.7341,3.4232,0;-2.1022,4.7886,0;1.1273,9.8648,0;2.8203,-.9003,0;3.689,1.5988,0;-.3687,3.7913,0;4.5555,2.0979,0;-1.2355,4.2899,0;2.8214,.0997,0;.5008,1.5426,0;2.8192,-1.9003,0;.13,4.6581,0;3.1899,2.4653,0;4.5513,-1.9021,0;-1.3713,5.5218,0;1.6908,3.333,0;1.9569,1.6006,0;1.3634,3.7939,0;1.6286,8.9995,0;3.8214,.0986,0;1.8214,.1008,0;3.681,-5.9116,0;2.3816,-5.1633,0;4.9819,-5.1661,0;2.3821,-3.6588,0;4.9846,-3.6616,0;-.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;4.6213,.9818,0;5.4879,1.4809,0;5.3042,.798,0;5.6716,2.1637,0;5.1726,3.0302,0;5.8554,2.8465,0;-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;3.3203,-.9008,0;2.3203,-.8998,0;3.9385,1.1655,0;-.618,3.3579,0;4.306,2.5311,0;-.9861,4.7233,0;2.386,-2.1498,0;.63,4.6588,0;3.4404,2.8981,0;
Duplicates	CHEMBL109949
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109949.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109949.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109949.sdf