CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106592 (6966)

Formula C₃₀H₃₇F₂N₅O₆

MW 601.65

InChIKey KWKVQVNVSNNOHO-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 82

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 3.62

logP 4.0714

PSA 146.8

MR 156.595

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -322.50818

PM7_Total_Energy_ev -7819.78977

PM7_Electronic_Energy_ev -83214.33395

PM7_Dipole_Debye 6.18407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 522.83

PM7_COSMO_Volue_cubic_ang 720.96

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -5.2955

PM7_Electronigativity_ev 5.2955

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 3.1120097935856177

OPENEYE_Name phenyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-3,3-difluoro-1-isopropyl-2-oxo-4-(pyridine-3-carbonylamino)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)c3cccnc3)(F)F)C(C)C)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CNC(=O)c1cccnc1)(F)F)C(C)C)C(C)C)Oc1ccccc1

InChI 1/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/f/h34-36H

InChI_3D 1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-/m0/s1

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,17,5,6,7,18,8,19,9,25,28,29,10,11,20,26,27,14,12,13,15,16,30,42,43,31,33,34,35,32,38,36,37,39,40,41/E:(1,2)(3,4)(6,7)(11,12)(31,32)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;s10;;;;;;s17;s17;s13s18;;;;;;s14;s15;s21s22s26;s23s24s27;s14s25;d8s9;s15s19s20;s12s25;s13s26;s16s27;d12;d13;d14;d15;d16;s11s16;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;/rC:11.2559,-3.3765,0;10.7574,-2.5096,0;10.7594,-4.2446,0;-.8675,.4975,0;;9.7522,-2.5107,0;9.7542,-4.2457,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;9.2455,-3.3788,0;1.7328,-.0038,0;6.6927,-2.877,0;5.1954,-1.0088,0;5.3781,-2.1512,0;7.7445,-2.5145,0;4.8778,-4.6936,0;5.8793,-4.694,0;4.5717,-3.7417,0;6.1915,-3.7423,0;4.1954,-1.0073,0;3.194,-2.0059,0;6.608,-.2837,0;7.9744,-.6482,0;3.4648,-.0063,0;5.194,-2.0088,0;6.2435,-1.6502,0;4.194,-2.0073,0;7.109,-1.1492,0;4.3301,-.5075,0;0,2.0104,0;5.3792,-3.1512,0;2.5995,.495,0;6.194,-2.0102,0;6.7445,-2.5156,0;1.7313,-1.0038,0;7.6927,-2.8784,0;6.0622,-.51,0;4.5115,-1.6522,0;8.2435,-1.6479,0;8.2455,-3.3799,0;3.8289,-1.3728,0;4.8314,.3578,0;11.7559,-3.3759,0;11.0075,-2.0766,0;11.0105,-4.6769,0;-1.3001,.2469,0;0,-.5,0;9.503,-2.0773,0;9.506,-4.6798,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9295,-5.1909,0;4.3885,-4.7965,0;6.3682,-4.7989,0;5.8265,-5.1912,0;4.1147,-3.9446,0;4.3212,-3.3089,0;6.6478,-3.9466,0;4.6954,-1.0081,0;3.6954,-1.0066,0;4.1962,-.5073,0;3.1947,-1.5059,0;3.1933,-2.5059,0;2.694,-2.0052,0;6.1753,-.5342,0;7.0407,-.0332,0;6.3575,.149,0;7.7239,-.2155,0;8.2249,-1.0809,0;8.4072,-.3977,0;3.7155,.4264,0;3.2142,-.4389,0;5.1933,-2.5088,0;5.993,-1.2174,0;4.1933,-2.5073,0;7.3595,-1.5819,0;2.6003,.995,0;6.4446,-1.5776,0;6.495,-2.9489,0;

Duplicates CHEMBL106592

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106592.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106592.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106592.sdf

Formula	C₃₀H₃₇F₂N₅O₆
MW	601.65
InChIKey	KWKVQVNVSNNOHO-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	82
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	3.62
logP	4.0714
PSA	146.8
MR	156.595
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-322.50818
PM7_Total_Energy_ev	-7819.78977
PM7_Electronic_Energy_ev	-83214.33395
PM7_Dipole_Debye	6.18407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	522.83
PM7_COSMO_Volue_cubic_ang	720.96
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-5.2955
PM7_Electronigativity_ev	5.2955
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	3.1120097935856177
OPENEYE_Name	phenyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-3,3-difluoro-1-isopropyl-2-oxo-4-(pyridine-3-carbonylamino)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)c3cccnc3)(F)F)C(C)C)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(CNC(=O)c1cccnc1)(F)F)C(C)C)C(C)C)Oc1ccccc1
InChI	1/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/f/h34-36H
InChI_3D	1S/C30H37F2N5O6/c1-18(2)23(25(38)30(31,32)17-34-26(39)20-10-8-14-33-16-20)35-27(40)22-13-9-15-37(22)28(41)24(19(3)4)36-29(42)43-21-11-6-5-7-12-21/h5-8,10-12,14,16,18-19,22-24H,9,13,15,17H2,1-4H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23-,24-/m0/s1
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,17,5,6,7,18,8,19,9,25,28,29,10,11,20,26,27,14,12,13,15,16,30,42,43,31,33,34,35,32,38,36,37,39,40,41/E:(1,2)(3,4)(6,7)(11,12)(31,32)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;s10;;;;;;s17;s17;s13s18;;;;;;s14;s15;s21s22s26;s23s24s27;s14s25;d8s9;s15s19s20;s12s25;s13s26;s16s27;d12;d13;d14;d15;d16;s11s16;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s27;s28;s29;s33;s34;s35;/rC:11.2559,-3.3765,0;10.7574,-2.5096,0;10.7594,-4.2446,0;-.8675,.4975,0;;9.7522,-2.5107,0;9.7542,-4.2457,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;9.2455,-3.3788,0;1.7328,-.0038,0;6.6927,-2.877,0;5.1954,-1.0088,0;5.3781,-2.1512,0;7.7445,-2.5145,0;4.8778,-4.6936,0;5.8793,-4.694,0;4.5717,-3.7417,0;6.1915,-3.7423,0;4.1954,-1.0073,0;3.194,-2.0059,0;6.608,-.2837,0;7.9744,-.6482,0;3.4648,-.0063,0;5.194,-2.0088,0;6.2435,-1.6502,0;4.194,-2.0073,0;7.109,-1.1492,0;4.3301,-.5075,0;0,2.0104,0;5.3792,-3.1512,0;2.5995,.495,0;6.194,-2.0102,0;6.7445,-2.5156,0;1.7313,-1.0038,0;7.6927,-2.8784,0;6.0622,-.51,0;4.5115,-1.6522,0;8.2435,-1.6479,0;8.2455,-3.3799,0;3.8289,-1.3728,0;4.8314,.3578,0;11.7559,-3.3759,0;11.0075,-2.0766,0;11.0105,-4.6769,0;-1.3001,.2469,0;0,-.5,0;9.503,-2.0773,0;9.506,-4.6798,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.9295,-5.1909,0;4.3885,-4.7965,0;6.3682,-4.7989,0;5.8265,-5.1912,0;4.1147,-3.9446,0;4.3212,-3.3089,0;6.6478,-3.9466,0;4.6954,-1.0081,0;3.6954,-1.0066,0;4.1962,-.5073,0;3.1947,-1.5059,0;3.1933,-2.5059,0;2.694,-2.0052,0;6.1753,-.5342,0;7.0407,-.0332,0;6.3575,.149,0;7.7239,-.2155,0;8.2249,-1.0809,0;8.4072,-.3977,0;3.7155,.4264,0;3.2142,-.4389,0;5.1933,-2.5088,0;5.993,-1.2174,0;4.1933,-2.5073,0;7.3595,-1.5819,0;2.6003,.995,0;6.4446,-1.5776,0;6.495,-2.9489,0;
Duplicates	CHEMBL106592
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106592.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106592.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106592.sdf