CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187100_p0 (2528991)

Formula C₄₁H₄₄F₂N₆O₆

MW 754.84

InChIKey NVKLZEGDMIKRPI-XRZOXXFINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.32

logP 3.856

PSA 131.6

MR 210.361

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.27997

PM7_Total_Energy_ev -9449.62306

PM7_Electronic_Energy_ev -107376.45491

PM7_Dipole_Debye 5.5839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.582

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 695.08

PM7_COSMO_Volue_cubic_ang 922.28

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 8.582

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -4.445

PM7_Electronigativity_ev 4.445

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 2.387965313028765

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

SMILES c1ccc(cc1)CC(C(=O)N(c2ccccc2)C)NC(=O)CN3CC(=O)N(CC3)CC(=O)NC(C(=O)N(c4ccc(cc4)OC)C)Cc5cc(cc(c5)F)F

Canonical_SMILES COc1ccc(cc1)N(C(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)CN1CCN(CC1=O)CC(=O)N[C@H](C(=O)N(c1ccccc1)C)Cc1ccccc1)C

InChI 1/C41H44F2N6O6/c1-46(32-12-8-5-9-13-32)40(53)35(22-28-10-6-4-7-11-28)44-37(50)25-48-18-19-49(39(52)27-48)26-38(51)45-36(23-29-20-30(42)24-31(43)21-29)41(54)47(2)33-14-16-34(55-3)17-15-33/h4-17,20-21,24,35-36H,18-19,22-23,25-27H2,1-3H3,(H,44,50)(H,45,51)/f/h44-45H

InChI_3D 1S/C41H44F2N6O6/c1-46(32-12-8-5-9-13-32)40(53)35(22-28-10-6-4-7-11-28)44-37(50)25-48-18-19-49(39(52)27-48)26-38(51)45-36(23-29-20-30(42)24-31(43)21-29)41(54)47(2)33-14-16-34(55-3)17-15-33/h4-17,20-21,24,35-36H,18-19,22-23,25-27H2,1-3H3,(H,44,50)(H,45,51)/t35-,36-/m0/s1

AuxInfo 1/1/N:33,34,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,32,31,15,16,36,37,17,39,38,30,18,19,23,24,20,21,22,40,41,27,26,25,28,29,54,55,44,45,46,47,43,42,50,49,48,51,52,53/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(30,31)(42,43)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;;d7s8;d15s16;d9s10;s11d12;s13d14;s15d17;d16s17;;;;;;s25;;s31;;;;s18;s19;s26;s27;s28s36;s29s37;s25s31s38;s30s32s39;s27s40;s26s41;s20s28s33;s21s29s34;d25;d26;d27;d28;d29;s22s35;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;s45;/rC:4.7618,5.0126,0;.3816,9.1352,0;4.2643,5.8801,0;4.2643,4.1451,0;-.6185,9.1381,0;.8841,8.2706,0;3.2591,5.8801,0;3.2591,4.1451,0;-1.1211,8.2676,0;.3815,7.4001,0;-1.2641,-5.7311,0;-1.2641,-3.9961,0;-2.2693,-5.7311,0;-2.2693,-3.9961,0;4.2347,-4.8629,0;4.2373,-3.1278,0;5.7386,-3.9975,0;2.7514,5.0126,0;3.7334,-3.9976,0;-.6236,7.3942,0;-.7666,-4.8636,0;-2.777,-4.8636,0;5.2347,-4.8673,0;5.2424,-3.1233,0;;.8674,-2.4976,0;.8674,3.5126,0;-.9986,5.0126,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4986,5.8786,0;.7334,-5.7297,0;-4.277,-3.9976,0;1.0014,5.0126,0;2.7334,-3.9976,0;.8674,-1.4976,0;.8674,2.5126,0;.0014,5.0126,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,-2.9976,0;-1.4986,5.8786,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,-2.9976,0;1.7334,4.0126,0;-1.4986,4.1466,0;.2334,-3.1316,0;-3.777,-4.8636,0;5.7322,-5.7348,0;5.7437,-2.258,0;5.2618,5.0126,0;.6316,9.5682,0;4.5149,6.3127,0;4.5149,3.7125,0;-.8678,9.5715,0;1.3841,8.2714,0;3.0104,6.3138,0;3.0104,3.7114,0;-1.621,8.2691,0;.6328,6.9678,0;-1.0134,-6.1638,0;-1.0134,-3.5635,0;-2.518,-6.1649,0;-2.518,-3.5624,0;3.9841,-5.2956,0;3.9866,-2.6952,0;6.2386,-3.9997,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.4986,6.3786,0;-2.4986,5.3786,0;-2.9986,5.8786,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;-3.844,-3.7476,0;-4.71,-4.2476,0;-4.527,-3.5646,0;1.0014,5.5126,0;1.0014,4.5126,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,5.5126,0;1.7334,-4.4976,0;-.4316,3.7626,0;2.1664,-2.7476,0;

Duplicates CHEMBL5187100_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p0.sdf

Formula	C₄₁H₄₄F₂N₆O₆
MW	754.84
InChIKey	NVKLZEGDMIKRPI-XRZOXXFINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.32
logP	3.856
PSA	131.6
MR	210.361
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.27997
PM7_Total_Energy_ev	-9449.62306
PM7_Electronic_Energy_ev	-107376.45491
PM7_Dipole_Debye	5.5839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.582
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	695.08
PM7_COSMO_Volue_cubic_ang	922.28
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	8.582
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-4.445
PM7_Electronigativity_ev	4.445
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	2.387965313028765
OPENEYE_Name	(2~{S})-2-[[2-[(1~{R})-4-[2-[[(1~{S})-1-[(3,5-difluorophenyl)methyl]-2-(4-methoxy-~{N}-methyl-anilino)-2-oxo-ethyl]amino]-2-oxo-ethyl]-3-oxo-piperazin-1-yl]acetyl]amino]-~{N}-methyl-~{N},3-diphenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccccc2)C)NC(=O)CN3CC(=O)N(CC3)CC(=O)NC(C(=O)N(c4ccc(cc4)OC)C)Cc5cc(cc(c5)F)F
Canonical_SMILES	COc1ccc(cc1)N(C(=O)[C@H](Cc1cc(F)cc(c1)F)NC(=O)CN1CCN(CC1=O)CC(=O)N[C@H](C(=O)N(c1ccccc1)C)Cc1ccccc1)C
InChI	1/C41H44F2N6O6/c1-46(32-12-8-5-9-13-32)40(53)35(22-28-10-6-4-7-11-28)44-37(50)25-48-18-19-49(39(52)27-48)26-38(51)45-36(23-29-20-30(42)24-31(43)21-29)41(54)47(2)33-14-16-34(55-3)17-15-33/h4-17,20-21,24,35-36H,18-19,22-23,25-27H2,1-3H3,(H,44,50)(H,45,51)/f/h44-45H
InChI_3D	1S/C41H44F2N6O6/c1-46(32-12-8-5-9-13-32)40(53)35(22-28-10-6-4-7-11-28)44-37(50)25-48-18-19-49(39(52)27-48)26-38(51)45-36(23-29-20-30(42)24-31(43)21-29)41(54)47(2)33-14-16-34(55-3)17-15-33/h4-17,20-21,24,35-36H,18-19,22-23,25-27H2,1-3H3,(H,44,50)(H,45,51)/t35-,36-/m0/s1
AuxInfo	1/1/N:33,34,35,1,2,3,4,5,6,7,8,9,10,11,12,13,14,32,31,15,16,36,37,17,39,38,30,18,19,23,24,20,21,22,40,41,27,26,25,28,29,54,55,44,45,46,47,43,42,50,49,48,51,52,53/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(20,21)(30,31)(42,43)/F:m/E:m/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;;;d7s8;d15s16;d9s10;s11d12;s13d14;s15d17;d16s17;;;;;;s25;;s31;;;;s18;s19;s26;s27;s28s36;s29s37;s25s31s38;s30s32s39;s27s40;s26s41;s20s28s33;s21s29s34;d25;d26;d27;d28;d29;s22s35;s23;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s31;s31;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s41;s44;s45;/rC:4.7618,5.0126,0;.3816,9.1352,0;4.2643,5.8801,0;4.2643,4.1451,0;-.6185,9.1381,0;.8841,8.2706,0;3.2591,5.8801,0;3.2591,4.1451,0;-1.1211,8.2676,0;.3815,7.4001,0;-1.2641,-5.7311,0;-1.2641,-3.9961,0;-2.2693,-5.7311,0;-2.2693,-3.9961,0;4.2347,-4.8629,0;4.2373,-3.1278,0;5.7386,-3.9975,0;2.7514,5.0126,0;3.7334,-3.9976,0;-.6236,7.3942,0;-.7666,-4.8636,0;-2.777,-4.8636,0;5.2347,-4.8673,0;5.2424,-3.1233,0;;.8674,-2.4976,0;.8674,3.5126,0;-.9986,5.0126,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.4986,5.8786,0;.7334,-5.7297,0;-4.277,-3.9976,0;1.0014,5.0126,0;2.7334,-3.9976,0;.8674,-1.4976,0;.8674,2.5126,0;.0014,5.0126,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,-2.9976,0;-1.4986,5.8786,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,-2.9976,0;1.7334,4.0126,0;-1.4986,4.1466,0;.2334,-3.1316,0;-3.777,-4.8636,0;5.7322,-5.7348,0;5.7437,-2.258,0;5.2618,5.0126,0;.6316,9.5682,0;4.5149,6.3127,0;4.5149,3.7125,0;-.8678,9.5715,0;1.3841,8.2714,0;3.0104,6.3138,0;3.0104,3.7114,0;-1.621,8.2691,0;.6328,6.9678,0;-1.0134,-6.1638,0;-1.0134,-3.5635,0;-2.518,-6.1649,0;-2.518,-3.5624,0;3.9841,-5.2956,0;3.9866,-2.6952,0;6.2386,-3.9997,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;-2.4986,6.3786,0;-2.4986,5.3786,0;-2.9986,5.8786,0;.3004,-5.9797,0;1.1664,-5.4797,0;.9834,-6.1627,0;-3.844,-3.7476,0;-4.71,-4.2476,0;-4.527,-3.5646,0;1.0014,5.5126,0;1.0014,4.5126,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;.0014,5.5126,0;1.7334,-4.4976,0;-.4316,3.7626,0;2.1664,-2.7476,0;
Duplicates	CHEMBL5187100_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p0.sdf