CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191897 (2534236)

Formula C₄₂H₄₂F₄N₆O₈

MW 834.83

InChIKey UJYIJTTUEFWIID-WFSYQJDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 60

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 14

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.78

logP 3.6694

PSA 157.9

MR 216.969

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.51685

PM7_Total_Energy_ev -11067.64038

PM7_Electronic_Energy_ev -117379.84869

PM7_Dipole_Debye 0.95446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.467

PM7_COSMO_Area_square_ang 783.18

PM7_COSMO_Volue_cubic_ang 965.57

PM7_Electron_Affinity_ev 0.467

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.177

PM7_Global_Hardness_ev 4.0885

PM7_Global_Softness_ev 0.24458847988259752

PM7_Chemical_Potential_ev -4.5555

PM7_Electronigativity_ev 4.5555

PM7_Back_Donation_Energy_ev -1.022125

PM7_Electrophilicity_ev 2.5379210284945577

OPENEYE_Name (2~{S})-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(1~{S})-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-piperazin-1-yl]acetyl]amino]-~{N}-(4-methoxyphenyl)-~{N}-methyl-propanamide

SMILES c1cc(ccc1N(C(=O)C(Cc2cc(cc(c2)F)F)NC(=O)CN3C(=O)CN(C(=O)C3)CC(=O)NC(C(=O)N(c4ccc(cc4)OC)C)Cc5cc(cc(c5)F)F)C)OC

Canonical_SMILES COc1ccc(cc1)N(C(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)CN1CC(=O)N(CC1=O)CC(=O)N[C@H](C(=O)N(c1ccc(cc1)OC)C)Cc1cc(F)cc(c1)F)C

InChI 1/C42H42F4N6O8/c1-49(31-5-9-33(59-3)10-6-31)41(57)35(17-25-13-27(43)19-28(44)14-25)47-37(53)21-51-23-40(56)52(24-39(51)55)22-38(54)48-36(18-26-15-29(45)20-30(46)16-26)42(58)50(2)32-7-11-34(60-4)12-8-32/h5-16,19-20,35-36H,17-18,21-24H2,1-4H3,(H,47,53)(H,48,54)/f/h47-48H

InChI_3D 1S/C42H42F4N6O8/c1-49(31-5-9-33(59-3)10-6-31)41(57)35(17-25-13-27(43)19-28(44)14-25)47-37(53)21-51-23-40(56)52(24-39(51)55)22-38(54)48-36(18-26-15-29(45)20-30(46)16-26)42(58)50(2)32-7-11-34(60-4)12-8-32/h5-16,19-20,35-36H,17-18,21-24H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-/m0/s1

AuxInfo 1/1/N:33,34,35,36,1,2,3,4,5,6,7,8,9,10,11,12,37,38,13,14,39,40,32,31,15,16,21,22,23,24,17,18,19,20,41,42,27,28,25,26,29,30,57,58,59,60,45,46,47,48,43,44,51,52,49,50,53,54,55,56/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44,45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)/gE:(1,2)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;;;d9s10;d11s12;s1d2;s3d4;s5d6;s7d8;s9d13;d10s13;s11d14;d12s14;;;;;;;s25;s26;;;;;s15;s16;s27;s28;s29s37;s30s38;s25s32s39;s26s31s40;s27s41;s28s42;s17s29s33;s18s30s34;d25;d26;d27;d28;d29;d30;s19s35;s20s36;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s45;s46;/rC:.3764,7.3913,0;-1.1262,8.2588,0;-.3737,-6.3763,0;1.1289,-7.2438,0;.879,8.2618,0;-.6236,9.1293,0;-.8763,-7.2468,0;.6263,-8.1143,0;3.2526,5.8779,0;3.2552,4.1428,0;-2.4999,-4.8629,0;-2.5025,-3.1278,0;4.7565,5.0125,0;-4.0038,-3.9975,0;2.7514,5.0126,0;-1.9986,-3.9976,0;-.6236,7.3942,0;.6264,-6.3792,0;.3816,9.1352,0;-.3788,-8.1202,0;4.2527,5.8823,0;4.2604,4.1383,0;-3.4999,-4.8673,0;-3.5076,-3.1233,0;0,1.0051,0;1.7348,0,0;.8674,3.5126,0;.8674,-2.4976,0;-.9986,5.0126,0;1.0014,-3.9976,0;;1.7348,1.0051,0;-2.4986,5.8786,0;2.5014,-4.8636,0;.3816,10.8673,0;-1.8788,-8.9863,0;1.0014,5.0126,0;-.9986,-3.9976,0;.8674,2.5126,0;.8674,-1.4976,0;.0014,5.0126,0;.0014,-3.9976,0;.8674,1.5126,0;.8674,-.4976,0;.0014,4.0126,0;.0014,-2.9976,0;-1.4986,5.8786,0;1.5014,-4.8636,0;-.8675,1.5026,0;2.6001,-.5012,0;1.7334,4.0126,0;1.7334,-2.9976,0;-1.4986,4.1466,0;1.5014,-3.1316,0;.8816,10.0013,0;-.8788,-8.9863,0;4.7502,6.7498,0;4.7616,3.273,0;-3.9974,-5.7348,0;-4.0089,-2.258,0;.6258,6.9579,0;-1.6262,8.258,0;-.623,-5.9429,0;1.6289,-7.243,0;1.379,8.2603,0;-.8748,9.5616,0;-1.3763,-7.2453,0;.8776,-8.5466,0;3.002,6.3106,0;3.0046,3.7102,0;-2.2493,-5.2956,0;-2.2518,-2.6952,0;5.2565,5.0147,0;-4.5038,-3.9997,0;-.1701,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.227,.9173,0;-2.4986,6.3786,0;-2.4986,5.3786,0;-2.9986,5.8786,0;2.5014,-5.3636,0;2.5014,-4.3636,0;3.0014,-4.8636,0;-.0514,10.6173,0;.8146,11.1173,0;.1316,11.3003,0;-1.8788,-9.4863,0;-1.8788,-8.4863,0;-2.3788,-8.9863,0;1.0014,5.5126,0;1.0014,4.5126,0;-.9986,-4.4976,0;-.9986,-3.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-1.4976,0;.3674,-1.4976,0;.0014,5.5126,0;.0014,-4.4976,0;-.4316,3.7626,0;-.4316,-2.7476,0;

Duplicates CHEMBL5191897

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191897.sdf

Formula	C₄₂H₄₂F₄N₆O₈
MW	834.83
InChIKey	UJYIJTTUEFWIID-WFSYQJDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	60
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	14
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.78
logP	3.6694
PSA	157.9
MR	216.969
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.51685
PM7_Total_Energy_ev	-11067.64038
PM7_Electronic_Energy_ev	-117379.84869
PM7_Dipole_Debye	0.95446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.467
PM7_COSMO_Area_square_ang	783.18
PM7_COSMO_Volue_cubic_ang	965.57
PM7_Electron_Affinity_ev	0.467
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.177
PM7_Global_Hardness_ev	4.0885
PM7_Global_Softness_ev	0.24458847988259752
PM7_Chemical_Potential_ev	-4.5555
PM7_Electronigativity_ev	4.5555
PM7_Back_Donation_Energy_ev	-1.022125
PM7_Electrophilicity_ev	2.5379210284945577
OPENEYE_Name	(2~{S})-3-(3,5-difluorophenyl)-2-[[2-[4-[2-[[(1~{S})-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-2,5-dioxo-piperazin-1-yl]acetyl]amino]-~{N}-(4-methoxyphenyl)-~{N}-methyl-propanamide
SMILES	c1cc(ccc1N(C(=O)C(Cc2cc(cc(c2)F)F)NC(=O)CN3C(=O)CN(C(=O)C3)CC(=O)NC(C(=O)N(c4ccc(cc4)OC)C)Cc5cc(cc(c5)F)F)C)OC
Canonical_SMILES	COc1ccc(cc1)N(C(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)CN1CC(=O)N(CC1=O)CC(=O)N[C@H](C(=O)N(c1ccc(cc1)OC)C)Cc1cc(F)cc(c1)F)C
InChI	1/C42H42F4N6O8/c1-49(31-5-9-33(59-3)10-6-31)41(57)35(17-25-13-27(43)19-28(44)14-25)47-37(53)21-51-23-40(56)52(24-39(51)55)22-38(54)48-36(18-26-15-29(45)20-30(46)16-26)42(58)50(2)32-7-11-34(60-4)12-8-32/h5-16,19-20,35-36H,17-18,21-24H2,1-4H3,(H,47,53)(H,48,54)/f/h47-48H
InChI_3D	1S/C42H42F4N6O8/c1-49(31-5-9-33(59-3)10-6-31)41(57)35(17-25-13-27(43)19-28(44)14-25)47-37(53)21-51-23-40(56)52(24-39(51)55)22-38(54)48-36(18-26-15-29(45)20-30(46)16-26)42(58)50(2)32-7-11-34(60-4)12-8-32/h5-16,19-20,35-36H,17-18,21-24H2,1-4H3,(H,47,53)(H,48,54)/t35-,36-/m0/s1
AuxInfo	1/1/N:33,34,35,36,1,2,3,4,5,6,7,8,9,10,11,12,37,38,13,14,39,40,32,31,15,16,21,22,23,24,17,18,19,20,41,42,27,28,25,26,29,30,57,58,59,60,45,46,47,48,43,44,51,52,49,50,53,54,55,56/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44,45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(59,60)/gE:(1,2)/F:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOFFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;;;;;d9s10;d11s12;s1d2;s3d4;s5d6;s7d8;s9d13;d10s13;s11d14;d12s14;;;;;;;s25;s26;;;;;s15;s16;s27;s28;s29s37;s30s38;s25s32s39;s26s31s40;s27s41;s28s42;s17s29s33;s18s30s34;d25;d26;d27;d28;d29;d30;s19s35;s20s36;s21;s22;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s45;s46;/rC:.3764,7.3913,0;-1.1262,8.2588,0;-.3737,-6.3763,0;1.1289,-7.2438,0;.879,8.2618,0;-.6236,9.1293,0;-.8763,-7.2468,0;.6263,-8.1143,0;3.2526,5.8779,0;3.2552,4.1428,0;-2.4999,-4.8629,0;-2.5025,-3.1278,0;4.7565,5.0125,0;-4.0038,-3.9975,0;2.7514,5.0126,0;-1.9986,-3.9976,0;-.6236,7.3942,0;.6264,-6.3792,0;.3816,9.1352,0;-.3788,-8.1202,0;4.2527,5.8823,0;4.2604,4.1383,0;-3.4999,-4.8673,0;-3.5076,-3.1233,0;0,1.0051,0;1.7348,0,0;.8674,3.5126,0;.8674,-2.4976,0;-.9986,5.0126,0;1.0014,-3.9976,0;;1.7348,1.0051,0;-2.4986,5.8786,0;2.5014,-4.8636,0;.3816,10.8673,0;-1.8788,-8.9863,0;1.0014,5.0126,0;-.9986,-3.9976,0;.8674,2.5126,0;.8674,-1.4976,0;.0014,5.0126,0;.0014,-3.9976,0;.8674,1.5126,0;.8674,-.4976,0;.0014,4.0126,0;.0014,-2.9976,0;-1.4986,5.8786,0;1.5014,-4.8636,0;-.8675,1.5026,0;2.6001,-.5012,0;1.7334,4.0126,0;1.7334,-2.9976,0;-1.4986,4.1466,0;1.5014,-3.1316,0;.8816,10.0013,0;-.8788,-8.9863,0;4.7502,6.7498,0;4.7616,3.273,0;-3.9974,-5.7348,0;-4.0089,-2.258,0;.6258,6.9579,0;-1.6262,8.258,0;-.623,-5.9429,0;1.6289,-7.243,0;1.379,8.2603,0;-.8748,9.5616,0;-1.3763,-7.2453,0;.8776,-8.5466,0;3.002,6.3106,0;3.0046,3.7102,0;-2.2493,-5.2956,0;-2.2518,-2.6952,0;5.2565,5.0147,0;-4.5038,-3.9997,0;-.1701,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.227,.9173,0;-2.4986,6.3786,0;-2.4986,5.3786,0;-2.9986,5.8786,0;2.5014,-5.3636,0;2.5014,-4.3636,0;3.0014,-4.8636,0;-.0514,10.6173,0;.8146,11.1173,0;.1316,11.3003,0;-1.8788,-9.4863,0;-1.8788,-8.4863,0;-2.3788,-8.9863,0;1.0014,5.5126,0;1.0014,4.5126,0;-.9986,-4.4976,0;-.9986,-3.4976,0;1.3674,2.5126,0;.3674,2.5126,0;1.3674,-1.4976,0;.3674,-1.4976,0;.0014,5.5126,0;.0014,-4.4976,0;-.4316,3.7626,0;-.4316,-2.7476,0;
Duplicates	CHEMBL5191897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191897.sdf