CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108477 (9074)

Formula C₂₉H₄₂F₂N₄O₇

MW 596.67

InChIKey VNAXMQBGYGXLGJ-JFCGNQDTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 85

Rotat_Bonds 20

Unbranched_Chain 5

Chiral_Centers 3

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.82

logP 4.7727

PSA 143.14

MR 154.793

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.55856

PM7_Total_Energy_ev -7874.48973

PM7_Electronic_Energy_ev -78505.06147

PM7_Dipole_Debye 3.44515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -0.223

PM7_COSMO_Area_square_ang 591.01

PM7_COSMO_Volue_cubic_ang 722.39

PM7_Electron_Affinity_ev 0.223

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 9.338

PM7_Global_Hardness_ev 4.669

PM7_Global_Softness_ev 0.21417862497322768

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -1.16725

PM7_Electrophilicity_ev 2.5628254444206466

OPENEYE_Name phenyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-4-(butoxycarbonylamino)-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)OCCCC)(F)F)C(C)C)C(C)C

Canonical_SMILES CCCCOC(=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/C29H42F2N4O7/c1-6-7-16-41-27(39)32-17-29(30,31)24(36)22(18(2)3)33-25(37)21-14-11-15-35(21)26(38)23(19(4)5)34-28(40)42-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-23H,6-7,11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,40)/f/h32-34H

InChI_3D 1S/C29H42F2N4O7/c1-6-7-16-41-27(39)32-17-29(30,31)24(36)22(18(2)3)33-25(37)21-14-11-15-35(21)26(38)23(19(4)5)34-28(40)42-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-23H,6-7,11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,21,22,1,2,3,12,4,5,13,14,24,23,27,28,6,15,25,26,8,7,9,10,11,29,41,42,32,31,33,30,35,34,36,37,38,40,39/E:(2,3)(4,5)(9,10)(12,13)(30,31)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s7s13;;;;;;s16;s21;;s22;s8;s9;s17s18s25;s19s20s26;s8s23;s9s14s15;s7s25;s10s23;s11s26;d7;d8;d9;d10;d11;s6s11;s10s24;s29;s29;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;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s32;s33;/rC:2.3618,8.2506,0;2.8656,7.3868,0;1.3617,8.252,0;2.3644,6.5155,0;.8605,7.3807,0;1.3592,6.508,0;2.2261,.5435,0;2.8334,-1.7724,0;.4993,2.5426,0;-.559,-2.9936,0;1.3619,4.776,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6059,-7.455,0;4.5629,-.355,0;5.0674,-1.6762,0;2.7311,2.68,0;3.0951,4.0466,0;-1.1976,-6.5422,0;-.7893,-5.6293,0;.844,-1.978,0;-.3809,-4.7165,0;3.2418,-.8596,0;1.3645,3.0439,0;4.1546,-1.2679,0;2.2298,3.5452,0;1.8387,-1.8752,0;.5008,1.5426,0;2.3289,-.4512,0;-.1507,-2.0808,0;.8632,3.9092,0;3.0362,1.1299,0;3.4198,-2.5824,0;-.3675,3.0413,0;-1.5537,-3.0964,0;2.3619,4.7775,0;.8606,5.6412,0;.0274,-3.8037,0;1.7359,-.8805,0;1.9415,-2.8699,0;2.6111,8.684,0;3.3656,7.3883,0;1.1117,8.685,0;2.6163,6.0836,0;.3605,7.3814,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.1495,-7.6592,0;-2.0623,-7.2508,0;-1.8101,-7.9114,0;5.0194,-.5592,0;4.1065,-.1509,0;4.7671,.1014,0;4.8633,-2.1326,0;5.2716,-1.2198,0;5.5239,-1.8804,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;-1.654,-6.338,0;-.7412,-6.7463,0;-1.2457,-5.4252,0;-.3328,-5.8335,0;.7926,-1.4806,0;.8954,-2.4753,0;-.8373,-4.5123,0;.0755,-4.9207,0;3.4459,-.4031,0;1.6152,2.6113,0;3.9504,-1.7243,0;1.9791,3.9779,0;1.9239,-.7444,0;-.4438,-1.6758,0;.3632,3.9084,0;

Duplicates CHEMBL108477

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108477.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108477.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108477.sdf

Formula	C₂₉H₄₂F₂N₄O₇
MW	596.67
InChIKey	VNAXMQBGYGXLGJ-JFCGNQDTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	85
Rotat_Bonds	20
Unbranched_Chain	5
Chiral_Centers	3
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.82
logP	4.7727
PSA	143.14
MR	154.793
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.55856
PM7_Total_Energy_ev	-7874.48973
PM7_Electronic_Energy_ev	-78505.06147
PM7_Dipole_Debye	3.44515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-0.223
PM7_COSMO_Area_square_ang	591.01
PM7_COSMO_Volue_cubic_ang	722.39
PM7_Electron_Affinity_ev	0.223
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	9.338
PM7_Global_Hardness_ev	4.669
PM7_Global_Softness_ev	0.21417862497322768
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-1.16725
PM7_Electrophilicity_ev	2.5628254444206466
OPENEYE_Name	phenyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-4-(butoxycarbonylamino)-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)OCCCC)(F)F)C(C)C)C(C)C
Canonical_SMILES	CCCCOC(=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/C29H42F2N4O7/c1-6-7-16-41-27(39)32-17-29(30,31)24(36)22(18(2)3)33-25(37)21-14-11-15-35(21)26(38)23(19(4)5)34-28(40)42-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-23H,6-7,11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,40)/f/h32-34H
InChI_3D	1S/C29H42F2N4O7/c1-6-7-16-41-27(39)32-17-29(30,31)24(36)22(18(2)3)33-25(37)21-14-11-15-35(21)26(38)23(19(4)5)34-28(40)42-20-12-9-8-10-13-20/h8-10,12-13,18-19,21-23H,6-7,11,14-17H2,1-5H3,(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,21,22,1,2,3,12,4,5,13,14,24,23,27,28,6,15,25,26,8,7,9,10,11,29,41,42,32,31,33,30,35,34,36,37,38,40,39/E:(2,3)(4,5)(9,10)(12,13)(30,31)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s7s13;;;;;;s16;s21;;s22;s8;s9;s17s18s25;s19s20s26;s8s23;s9s14s15;s7s25;s10s23;s11s26;d7;d8;d9;d10;d11;s6s11;s10s24;s29;s29;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;s22;s23;s23;s24;s24;s25;s26;s27;s28;s31;s32;s33;/rC:2.3618,8.2506,0;2.8656,7.3868,0;1.3617,8.252,0;2.3644,6.5155,0;.8605,7.3807,0;1.3592,6.508,0;2.2261,.5435,0;2.8334,-1.7724,0;.4993,2.5426,0;-.559,-2.9936,0;1.3619,4.776,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-1.6059,-7.455,0;4.5629,-.355,0;5.0674,-1.6762,0;2.7311,2.68,0;3.0951,4.0466,0;-1.1976,-6.5422,0;-.7893,-5.6293,0;.844,-1.978,0;-.3809,-4.7165,0;3.2418,-.8596,0;1.3645,3.0439,0;4.1546,-1.2679,0;2.2298,3.5452,0;1.8387,-1.8752,0;.5008,1.5426,0;2.3289,-.4512,0;-.1507,-2.0808,0;.8632,3.9092,0;3.0362,1.1299,0;3.4198,-2.5824,0;-.3675,3.0413,0;-1.5537,-3.0964,0;2.3619,4.7775,0;.8606,5.6412,0;.0274,-3.8037,0;1.7359,-.8805,0;1.9415,-2.8699,0;2.6111,8.684,0;3.3656,7.3883,0;1.1117,8.685,0;2.6163,6.0836,0;.3605,7.3814,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.1495,-7.6592,0;-2.0623,-7.2508,0;-1.8101,-7.9114,0;5.0194,-.5592,0;4.1065,-.1509,0;4.7671,.1014,0;4.8633,-2.1326,0;5.2716,-1.2198,0;5.5239,-1.8804,0;2.2985,2.4293,0;3.1637,2.9306,0;2.9818,2.2474,0;3.3457,3.6139,0;2.8444,4.4792,0;3.5277,4.2972,0;-1.654,-6.338,0;-.7412,-6.7463,0;-1.2457,-5.4252,0;-.3328,-5.8335,0;.7926,-1.4806,0;.8954,-2.4753,0;-.8373,-4.5123,0;.0755,-4.9207,0;3.4459,-.4031,0;1.6152,2.6113,0;3.9504,-1.7243,0;1.9791,3.9779,0;1.9239,-.7444,0;-.4438,-1.6758,0;.3632,3.9084,0;
Duplicates	CHEMBL108477
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108477.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108477.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108477.sdf