CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110685 (11561)

Formula C₃₀H₄₄F₂N₄O₇

MW 610.7

InChIKey MYSZASUEUZNLEK-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 88

Rotat_Bonds 21

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 4.88

logP 4.9105

PSA 143.14

MR 159.159

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -415.98449

PM7_Total_Energy_ev -8024.47516

PM7_Electronic_Energy_ev -80696.80233

PM7_Dipole_Debye 3.45882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.547

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 612.12

PM7_COSMO_Volue_cubic_ang 743.36

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 9.547

PM7_Energy_Gap_ev 9.299

PM7_Global_Hardness_ev 4.6495

PM7_Global_Softness_ev 0.21507688998817076

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.162375

PM7_Electrophilicity_ev 2.5793640445209163

OPENEYE_Name butyl ~{N}-[(4~{S})-4-[[(2~{S})-1-[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-5-methyl-3-oxo-hexyl]carbamate

SMILES c1ccc(cc1)COC(=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)OCc1ccccc1)(F)F

InChI 1/C30H44F2N4O7/c1-6-7-16-42-28(40)33-18-30(31,32)25(37)23(19(2)3)34-26(38)22-14-11-15-36(22)27(39)24(20(4)5)35-29(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,19-20,22-24H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,38)(H,35,41)/f/h33-35H

InChI_3D 1S/C30H44F2N4O7/c1-6-7-16-42-28(40)33-18-30(31,32)25(37)23(19(2)3)34-26(38)22-14-11-15-36(22)27(39)24(20(4)5)35-29(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,19-20,22-24H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,38)(H,35,41)/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:16,17,18,19,20,22,23,1,2,3,12,4,5,13,14,25,21,24,28,29,6,15,26,27,8,7,9,10,11,30,42,43,33,32,34,31,36,35,37,38,39,41,40/E:(2,3)(4,5)(9,10)(12,13)(31,32)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s7s13;;;;;;s6;s16;s22;;s23;s8;s9;s17s18s26;s19s20s27;s8s24;s9s14s15;s7s26;s10s24;s11s27;d7;d8;d9;d10;d11;s11s21;s10s25;s30;s30;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;s25;s26;s27;s28;s29;s32;s33;s34;/rC:2.8605,9.1174,0;3.3643,8.2536,0;1.8604,9.1188,0;2.863,7.3823,0;1.3592,8.2475,0;1.8579,7.3748,0;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;1.3592,6.508,0;-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;3.1098,9.5508,0;3.8643,8.2551,0;1.6104,9.5518,0;3.115,6.9504,0;.8592,8.2482,0;.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;1.7926,6.2587,0;.9258,6.7574,0;-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 CHEMBL110685

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110685.sdf

Formula	C₃₀H₄₄F₂N₄O₇
MW	610.7
InChIKey	MYSZASUEUZNLEK-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	88
Rotat_Bonds	21
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	4.88
logP	4.9105
PSA	143.14
MR	159.159
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-415.98449
PM7_Total_Energy_ev	-8024.47516
PM7_Electronic_Energy_ev	-80696.80233
PM7_Dipole_Debye	3.45882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.547
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	612.12
PM7_COSMO_Volue_cubic_ang	743.36
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	9.547
PM7_Energy_Gap_ev	9.299
PM7_Global_Hardness_ev	4.6495
PM7_Global_Softness_ev	0.21507688998817076
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.162375
PM7_Electrophilicity_ev	2.5793640445209163
OPENEYE_Name	butyl ~{N}-[(4~{S})-4-[[(2~{S})-1-[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-2,2-difluoro-5-methyl-3-oxo-hexyl]carbamate
SMILES	c1ccc(cc1)COC(=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)OCc1ccccc1)(F)F
InChI	1/C30H44F2N4O7/c1-6-7-16-42-28(40)33-18-30(31,32)25(37)23(19(2)3)34-26(38)22-14-11-15-36(22)27(39)24(20(4)5)35-29(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,19-20,22-24H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,38)(H,35,41)/f/h33-35H
InChI_3D	1S/C30H44F2N4O7/c1-6-7-16-42-28(40)33-18-30(31,32)25(37)23(19(2)3)34-26(38)22-14-11-15-36(22)27(39)24(20(4)5)35-29(41)43-17-21-12-9-8-10-13-21/h8-10,12-13,19-20,22-24H,6-7,11,14-18H2,1-5H3,(H,33,40)(H,34,38)(H,35,41)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:16,17,18,19,20,22,23,1,2,3,12,4,5,13,14,25,21,24,28,29,6,15,26,27,8,7,9,10,11,30,42,43,33,32,34,31,36,35,37,38,39,41,40/E:(2,3)(4,5)(9,10)(12,13)(31,32)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s12;s12;s7s13;;;;;;s6;s16;s22;;s23;s8;s9;s17s18s26;s19s20s27;s8s24;s9s14s15;s7s26;s10s24;s11s27;d7;d8;d9;d10;d11;s11s21;s10s25;s30;s30;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;s25;s26;s27;s28;s29;s32;s33;s34;/rC:2.8605,9.1174,0;3.3643,8.2536,0;1.8604,9.1188,0;2.863,7.3823,0;1.3592,8.2475,0;1.8579,7.3748,0;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;1.3592,6.508,0;-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;3.1098,9.5508,0;3.8643,8.2551,0;1.6104,9.5518,0;3.115,6.9504,0;.8592,8.2482,0;.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;1.7926,6.2587,0;.9258,6.7574,0;-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	CHEMBL110685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110685.sdf