CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187100_p7 (2528992)

Formula C₄₁H₄₅F₂N₆O₆

MW 755.84

InChIKey NVKLZEGDMIKRPI-VACVTYCDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 100

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 104

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 3.32

logP 4.0702

PSA 132.8

MR 211.324

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.56309

PM7_Total_Energy_ev -9456.95679

PM7_Electronic_Energy_ev -108814.80536

PM7_Dipole_Debye 12.38344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -3.925

PM7_COSMO_Area_square_ang 679.61

PM7_COSMO_Volue_cubic_ang 925.43

PM7_Electron_Affinity_ev 3.925

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 6.086

PM7_Global_Hardness_ev 3.043

PM7_Global_Softness_ev 0.3286230693394676

PM7_Chemical_Potential_ev -6.968

PM7_Electronigativity_ev 6.968

PM7_Back_Donation_Energy_ev -0.76075

PM7_Electrophilicity_ev 7.977821886296418

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-ium-1-yl]acetyl]amino]-~{N}-methyl-~{N},3-diphenyl-propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccccc2)C)NC(=O)C[NH+]3CC(=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)CN1CC[N@@H+](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)/p+1/fC41H45F2N6O6/h44-45,48H/q+1

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)/p+1/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;/rC:-5.6002,1.6213,0;.3586,7.7733,0;-5.7786,2.6053,0;-4.6608,1.2784,0;-.5808,8.1162,0;.537,6.7893,0;-5.0099,3.2529,0;-3.8921,1.926,0;-1.3496,7.4686,0;-.2318,6.1417,0;-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;-4.0627,2.9165,0;3.7334,-3.9976,0;-1.179,6.4781,0;-.7666,-4.8636,0;-2.777,-4.8636,0;5.2347,-4.8673,0;5.2424,-3.1233,0;;.8674,-2.4976,0;-.9043,3.6158,0;-1.7682,4.8493,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.8841,6.174,0;.7334,-5.7297,0;-4.277,-3.9976,0;-3.2979,3.5608,0;2.7334,-3.9976,0;.8674,-1.4976,0;-.2601,2.851,0;-2.5331,4.2051,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.7334,-2.9976,0;-1.9438,5.8338,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,-2.9976,0;-.5641,4.5562,0;-.8279,4.5091,0;.2334,-3.1316,0;-3.777,-4.8636,0;5.7322,-5.7348,0;5.7437,-2.258,0;-5.9826,1.2992,0;.741,8.0954,0;-6.2491,2.7747,0;-4.5738,.786,0;-.6679,8.6086,0;1.0074,6.6199,0;-5.0991,3.7449,0;-3.4224,1.7545,0;-1.8193,7.6401,0;-.1426,5.6497,0;-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;-2.714,6.6442,0;-3.0542,5.7038,0;-3.3543,6.3441,0;.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;-3.62,3.9432,0;-2.9757,3.1784,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.8552,4.5875,0;1.7334,-4.4976,0;-2.0589,2.9701,0;2.1664,-2.7476,0;1.1895,1.895,0;

Duplicates CHEMBL5187100_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p7.sdf

Formula	C₄₁H₄₅F₂N₆O₆
MW	755.84
InChIKey	NVKLZEGDMIKRPI-VACVTYCDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	100
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	104
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	3.32
logP	4.0702
PSA	132.8
MR	211.324
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.56309
PM7_Total_Energy_ev	-9456.95679
PM7_Electronic_Energy_ev	-108814.80536
PM7_Dipole_Debye	12.38344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-3.925
PM7_COSMO_Area_square_ang	679.61
PM7_COSMO_Volue_cubic_ang	925.43
PM7_Electron_Affinity_ev	3.925
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	6.086
PM7_Global_Hardness_ev	3.043
PM7_Global_Softness_ev	0.3286230693394676
PM7_Chemical_Potential_ev	-6.968
PM7_Electronigativity_ev	6.968
PM7_Back_Donation_Energy_ev	-0.76075
PM7_Electrophilicity_ev	7.977821886296418
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-ium-1-yl]acetyl]amino]-~{N}-methyl-~{N},3-diphenyl-propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccccc2)C)NC(=O)C[NH+]3CC(=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)CN1CC[N@@H+](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)/p+1/fC41H45F2N6O6/h44-45,48H/q+1
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)/p+1/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:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s43;/rC:-5.6002,1.6213,0;.3586,7.7733,0;-5.7786,2.6053,0;-4.6608,1.2784,0;-.5808,8.1162,0;.537,6.7893,0;-5.0099,3.2529,0;-3.8921,1.926,0;-1.3496,7.4686,0;-.2318,6.1417,0;-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;-4.0627,2.9165,0;3.7334,-3.9976,0;-1.179,6.4781,0;-.7666,-4.8636,0;-2.777,-4.8636,0;5.2347,-4.8673,0;5.2424,-3.1233,0;;.8674,-2.4976,0;-.9043,3.6158,0;-1.7682,4.8493,0;.7334,-3.9976,0;0,1.0051,0;1.7348,0,0;1.7348,1.0051,0;-2.8841,6.174,0;.7334,-5.7297,0;-4.277,-3.9976,0;-3.2979,3.5608,0;2.7334,-3.9976,0;.8674,-1.4976,0;-.2601,2.851,0;-2.5331,4.2051,0;1.7334,-3.9976,0;.8674,-.4976,0;.8674,1.5126,0;-1.8888,3.4403,0;1.7334,-2.9976,0;-1.9438,5.8338,0;.2334,-4.8636,0;-.8653,-.5012,0;.0014,-2.9976,0;-.5641,4.5562,0;-.8279,4.5091,0;.2334,-3.1316,0;-3.777,-4.8636,0;5.7322,-5.7348,0;5.7437,-2.258,0;-5.9826,1.2992,0;.741,8.0954,0;-6.2491,2.7747,0;-4.5738,.786,0;-.6679,8.6086,0;1.0074,6.6199,0;-5.0991,3.7449,0;-3.4224,1.7545,0;-1.8193,7.6401,0;-.1426,5.6497,0;-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;-2.714,6.6442,0;-3.0542,5.7038,0;-3.3543,6.3441,0;.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;-3.62,3.9432,0;-2.9757,3.1784,0;2.7334,-4.4976,0;2.7334,-3.4976,0;.3674,-1.4976,0;1.3674,-1.4976,0;.1223,3.1731,0;-.6425,2.5289,0;-2.8552,4.5875,0;1.7334,-4.4976,0;-2.0589,2.9701,0;2.1664,-2.7476,0;1.1895,1.895,0;
Duplicates	CHEMBL5187100_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187100_p7.sdf