CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108873 (9494)

Formula C₃₁H₃₉F₂N₅O₆

MW 615.68

InChIKey VGABYRSQCBAGSJ-RFRUAJOMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 44

Number_Rings 3

Number_Bonds 85

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.16

logP 3.6078

PSA 146.8

MR 161.172

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.44469

PM7_Total_Energy_ev -7968.99741

PM7_Electronic_Energy_ev -81427.79822

PM7_Dipole_Debye 4.79372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.162

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 569.75

PM7_COSMO_Volue_cubic_ang 759.62

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.162

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.9433638070823895

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

SMILES c1ccnc(c1)CNC(=O)C(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(C(=O)NCc1ccccn1)(F)F)C(C)C)C(C)C

InChI 1/C31H39F2N5O6/c1-18(2)24(26(39)31(32,33)30(43)35-17-21-9-6-7-15-34-21)36-28(41)23-10-8-16-38(23)29(42)25(19(3)4)37-27(40)20-11-13-22(44-5)14-12-20/h6-7,9,11-15,18-19,23-25H,8,10,16-17H2,1-5H3,(H,35,43)(H,36,41)(H,37,40)/f/h35-37H

InChI_3D 1S/C31H39F2N5O6/c1-18(2)24(26(39)31(32,33)30(43)35-17-21-9-6-7-15-34-21)36-28(41)23-10-8-16-38(23)29(42)25(19(3)4)37-27(40)20-11-13-22(44-5)14-12-20/h6-7,9,11-15,18-19,23-25H,8,10,16-17H2,1-5H3,(H,35,43)(H,36,41)(H,37,40)/t23-,24-,25-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,1,2,17,7,18,3,4,5,6,8,19,26,29,30,9,11,10,20,27,28,14,12,13,15,16,31,43,44,32,36,35,34,33,39,37,38,40,41,42/E:(1,2)(3,4)(11,12)(13,14)(32,33)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;;;;;s17;s17;s13s18;;;;;;s11;s14;s15;s21s22s27;s23s24s28;s14s16;d8s11;s15s19s20;s12s28;s13s27;s16s26;d12;d13;d14;d15;d16;s10s25;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s34;s35;s36;/rC:;-.8675,.4975,0;4.5386,8.2796,0;5.4144,9.7773,0;3.6709,8.787,0;4.5467,10.2847,0;.8675,.4975,0;-.8675,1.5027,0;5.406,8.7773,0;3.6705,9.7921,0;.8675,1.5027,0;6.2692,8.2725,0;5.8408,4.622,0;3.9704,3.1275,0;6.6221,5.9045,0;2.6054,3.4976,0;8.3179,3.9454,0;7.4486,3.4481,0;8.1114,4.9237,0;6.7054,4.1195,0;5.9674,2.1216,0;4.9645,1.1246,0;8.4949,7.1262,0;8.1365,8.4942,0;1.9385,9.8017,0;1.735,2.0001,0;4.9704,3.1246,0;7.1269,6.7677,0;4.9674,2.1246,0;7.6317,7.631,0;3.4729,3.995,0;0,2.0104,0;7.1173,5.0357,0;6.2637,7.2725,0;4.9733,4.1246,0;2.6025,2.4976,0;7.138,8.7677,0;5.8438,5.622,0;3.4678,2.263,0;5.6221,5.91,0;1.7409,4.0001,0;2.8073,10.2969,0;2.9755,4.8625,0;4.3404,4.4925,0;0,-.5,0;-1.3001,.2469,0;4.5365,7.7796,0;5.8492,10.0243,0;3.2372,8.5381,0;4.5509,10.7847,0;1.3001,.2469,0;-1.3012,1.7514,0;8.5199,3.4879,0;8.7938,4.0988,0;7.0762,3.1144,0;7.7412,3.0426,0;8.6088,4.9743,0;8.1141,5.4237,0;6.4106,3.7156,0;5.9689,2.6216,0;5.9659,1.6216,0;6.4674,2.1202,0;4.4645,1.1261,0;4.963,.6246,0;5.4645,1.1231,0;8.7473,7.5578,0;8.2425,6.6946,0;8.9266,6.8738,0;8.5681,8.2418,0;7.7049,8.7466,0;8.3889,8.9258,0;2.1861,9.3674,0;1.6909,10.2361,0;1.5041,9.5541,0;1.4863,2.4339,0;1.9837,1.5664,0;5.4704,3.1231,0;7.5585,6.5153,0;4.4674,2.1261,0;7.2001,7.8834,0;5.8293,7.0249,0;4.5411,4.3758,0;3.0348,2.2463,0;

Duplicates CHEMBL108873;CHEMBL326695

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108873.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108873.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108873.sdf

Formula	C₃₁H₃₉F₂N₅O₆
MW	615.68
InChIKey	VGABYRSQCBAGSJ-RFRUAJOMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	44
Number_Rings	3
Number_Bonds	85
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.16
logP	3.6078
PSA	146.8
MR	161.172
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.44469
PM7_Total_Energy_ev	-7968.99741
PM7_Electronic_Energy_ev	-81427.79822
PM7_Dipole_Debye	4.79372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.162
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	569.75
PM7_COSMO_Volue_cubic_ang	759.62
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.162
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.9433638070823895
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-3,3-difluoro-1-isopropyl-2,4-dioxo-4-(2-pyridylmethylamino)butyl]-1-[(2~{S})-2-[(4-methoxybenzoyl)amino]-3-methyl-butanoyl]pyrrolidine-2-carboxamide
SMILES	c1ccnc(c1)CNC(=O)C(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(C(=O)NCc1ccccn1)(F)F)C(C)C)C(C)C
InChI	1/C31H39F2N5O6/c1-18(2)24(26(39)31(32,33)30(43)35-17-21-9-6-7-15-34-21)36-28(41)23-10-8-16-38(23)29(42)25(19(3)4)37-27(40)20-11-13-22(44-5)14-12-20/h6-7,9,11-15,18-19,23-25H,8,10,16-17H2,1-5H3,(H,35,43)(H,36,41)(H,37,40)/f/h35-37H
InChI_3D	1S/C31H39F2N5O6/c1-18(2)24(26(39)31(32,33)30(43)35-17-21-9-6-7-15-34-21)36-28(41)23-10-8-16-38(23)29(42)25(19(3)4)37-27(40)20-11-13-22(44-5)14-12-20/h6-7,9,11-15,18-19,23-25H,8,10,16-17H2,1-5H3,(H,35,43)(H,36,41)(H,37,40)/t23-,24-,25-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,1,2,17,7,18,3,4,5,6,8,19,26,29,30,9,11,10,20,27,28,14,12,13,15,16,31,43,44,32,36,35,34,33,39,37,38,40,41,42/E:(1,2)(3,4)(11,12)(13,14)(32,33)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d7;s9;;;;;;s17;s17;s13s18;;;;;;s11;s14;s15;s21s22s27;s23s24s28;s14s16;d8s11;s15s19s20;s12s28;s13s27;s16s26;d12;d13;d14;d15;d16;s10s25;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s34;s35;s36;/rC:;-.8675,.4975,0;4.5386,8.2796,0;5.4144,9.7773,0;3.6709,8.787,0;4.5467,10.2847,0;.8675,.4975,0;-.8675,1.5027,0;5.406,8.7773,0;3.6705,9.7921,0;.8675,1.5027,0;6.2692,8.2725,0;5.8408,4.622,0;3.9704,3.1275,0;6.6221,5.9045,0;2.6054,3.4976,0;8.3179,3.9454,0;7.4486,3.4481,0;8.1114,4.9237,0;6.7054,4.1195,0;5.9674,2.1216,0;4.9645,1.1246,0;8.4949,7.1262,0;8.1365,8.4942,0;1.9385,9.8017,0;1.735,2.0001,0;4.9704,3.1246,0;7.1269,6.7677,0;4.9674,2.1246,0;7.6317,7.631,0;3.4729,3.995,0;0,2.0104,0;7.1173,5.0357,0;6.2637,7.2725,0;4.9733,4.1246,0;2.6025,2.4976,0;7.138,8.7677,0;5.8438,5.622,0;3.4678,2.263,0;5.6221,5.91,0;1.7409,4.0001,0;2.8073,10.2969,0;2.9755,4.8625,0;4.3404,4.4925,0;0,-.5,0;-1.3001,.2469,0;4.5365,7.7796,0;5.8492,10.0243,0;3.2372,8.5381,0;4.5509,10.7847,0;1.3001,.2469,0;-1.3012,1.7514,0;8.5199,3.4879,0;8.7938,4.0988,0;7.0762,3.1144,0;7.7412,3.0426,0;8.6088,4.9743,0;8.1141,5.4237,0;6.4106,3.7156,0;5.9689,2.6216,0;5.9659,1.6216,0;6.4674,2.1202,0;4.4645,1.1261,0;4.963,.6246,0;5.4645,1.1231,0;8.7473,7.5578,0;8.2425,6.6946,0;8.9266,6.8738,0;8.5681,8.2418,0;7.7049,8.7466,0;8.3889,8.9258,0;2.1861,9.3674,0;1.6909,10.2361,0;1.5041,9.5541,0;1.4863,2.4339,0;1.9837,1.5664,0;5.4704,3.1231,0;7.5585,6.5153,0;4.4674,2.1261,0;7.2001,7.8834,0;5.8293,7.0249,0;4.5411,4.3758,0;3.0348,2.2463,0;
Duplicates	CHEMBL108873;CHEMBL326695
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108873.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108873.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108873.sdf