CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102492_t1 (2642)

Formula C₃₉H₄₁N₅O₆

MW 675.78

InChIKey HSKXGSAIEWWVOI-MIGJMIKJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 95

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.39

logP 5.9698

PSA 134.88

MR 187.722

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.63221

PM7_Total_Energy_ev -8045.19192

PM7_Electronic_Energy_ev -90700.57316

PM7_Dipole_Debye 5.69131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 640.83

PM7_COSMO_Volue_cubic_ang 837.55

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -4.6035

PM7_Electronigativity_ev 4.6035

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 2.3691685019564

OPENEYE_Name benzyl ~{N}-[(1~{S})-2-[[2-(2-benzyloxyethylamino)-2-oxo-ethyl]-[(4-benzyloxyphenyl)methyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)COc2ccc(cc2)CN(C(=O)C(Cc3cnc[nH]3)NC(=O)OCc4ccccc4)CC(=O)NCCOCc5ccccc5

Canonical_SMILES O=C(CN(C(=O)[C@H](Cc1[nH]cnc1)NC(=O)OCc1ccccc1)Cc1ccc(cc1)OCc1ccccc1)NCCOCc1ccccc1

InChI 1/C39H41N5O6/c45-37(41-20-21-48-26-31-10-4-1-5-11-31)25-44(24-30-16-18-35(19-17-30)49-27-32-12-6-2-7-13-32)38(46)36(22-34-23-40-29-42-34)43-39(47)50-28-33-14-8-3-9-15-33/h1-19,23,29,36H,20-22,24-28H2,(H,40,42)(H,41,45)(H,43,47)/f/h41-43H

InChI_3D 1S/C39H41N5O6/c45-37(41-20-21-48-26-31-10-4-1-5-11-31)25-44(24-30-16-18-35(19-17-30)49-27-32-12-6-2-7-13-32)38(46)36(22-34-23-40-29-42-34)43-39(47)50-28-33-14-8-3-9-15-33/h1-19,23,29,36H,20-22,24-28H2,(H,40,42)(H,41,45)(H,43,47)/t36-/m0/s1

AuxInfo 1/1/N:3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,16,17,18,19,37,38,35,20,31,36,34,32,33,21,22,25,23,24,27,26,39,28,29,30,41,42,40,43,44,45,46,47,50,48,49/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;;;s16d17;d10s11;d12s13;d14s15;s18d19;d20;;;;s22;s23;s24;s25;s27;s28;;s37;s29s35;s21s27;s20d21;s28s37;s30s39;s29s31s36;d28;d29;d30;s26s32;s30s33;s34s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s42;s43;/rC:.2419,-4.6984,0;2.5956,4.7466,0;-13.9297,3.5516,0;-.4991,-5.37,0;.0365,-3.7197,0;2.2897,3.7946,0;1.9283,5.4915,0;-13.1887,4.2232,0;-13.7242,2.5729,0;-1.4552,-5.0597,0;-.9197,-3.4094,0;1.3065,3.5852,0;.9451,5.2821,0;-12.2326,3.9129,0;-12.7681,2.2626,0;-3.2476,-.8221,0;-4.9446,-1.1835,0;-3.0382,-1.8053,0;-4.7352,-2.1666,0;;1.3131,.9519,0;-4.1997,-.5162,0;-1.6703,-4.0779,0;.6293,4.3279,0;-12.0174,2.9311,0;-3.781,-2.4825,0;-.3065,.9519,0;-6.5186,2.0572,0;-3.8734,2.1093,0;-1.6355,2.9602,0;-4.408,.4619,0;-2.6215,-3.7692,0;-.3488,4.1196,0;-11.0662,2.6224,0;-1.9711,1.492,0;-5.5675,1.7486,0;-8.2127,1.6965,0;-9.1639,2.0051,0;-2.9222,1.8007,0;.5007,1.5426,0;1.0014,0,0;-7.2615,1.3878,0;-2.6136,2.7519,0;-4.6163,1.4399,0;-6.7269,3.0353,0;-4.0817,3.0874,0;-.9661,2.2173,0;-3.5727,-3.4606,0;-1.3269,3.9113,0;-10.1151,2.3138,0;.7175,-4.8527,0;3.0846,4.8508,0;-14.4052,3.7059,0;-.3942,-5.8589,0;.4084,-3.3855,0;2.6249,3.4236,0;2.0833,5.9669,0;-13.2935,4.712,0;-14.0961,2.2387,0;-1.8256,-5.3955,0;-1.0224,-2.9201,0;1.1536,3.1091,0;.6115,5.6546,0;-11.8621,4.2487,0;-12.6654,1.7733,0;-2.8767,-.4869,0;-5.4199,-1.0285,0;-2.5622,-1.9582,0;-5.1076,-2.5003,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.897,.3577,0;-3.919,.566,0;-2.7758,-4.2448,0;-2.4672,-3.2937,0;-.2447,3.6306,0;-.4529,4.6087,0;-10.9119,3.098,0;-11.2206,2.1468,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-5.4131,2.2242,0;-5.7218,1.273,0;-8.0584,2.172,0;-8.367,1.2209,0;-9.3182,1.5295,0;-9.0096,2.4807,0;-3.0766,1.3251,0;.4999,2.0426,0;-7.1574,.8988,0;-2.9483,3.1233,0;

Duplicates CHEMBL102492_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t1.sdf

Formula	C₃₉H₄₁N₅O₆
MW	675.78
InChIKey	HSKXGSAIEWWVOI-MIGJMIKJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	95
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.39
logP	5.9698
PSA	134.88
MR	187.722
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.63221
PM7_Total_Energy_ev	-8045.19192
PM7_Electronic_Energy_ev	-90700.57316
PM7_Dipole_Debye	5.69131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	640.83
PM7_COSMO_Volue_cubic_ang	837.55
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-4.6035
PM7_Electronigativity_ev	4.6035
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	2.3691685019564
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[[2-(2-benzyloxyethylamino)-2-oxo-ethyl]-[(4-benzyloxyphenyl)methyl]amino]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COc2ccc(cc2)CN(C(=O)C(Cc3cnc[nH]3)NC(=O)OCc4ccccc4)CC(=O)NCCOCc5ccccc5
Canonical_SMILES	O=C(CN(C(=O)[C@H](Cc1[nH]cnc1)NC(=O)OCc1ccccc1)Cc1ccc(cc1)OCc1ccccc1)NCCOCc1ccccc1
InChI	1/C39H41N5O6/c45-37(41-20-21-48-26-31-10-4-1-5-11-31)25-44(24-30-16-18-35(19-17-30)49-27-32-12-6-2-7-13-32)38(46)36(22-34-23-40-29-42-34)43-39(47)50-28-33-14-8-3-9-15-33/h1-19,23,29,36H,20-22,24-28H2,(H,40,42)(H,41,45)(H,43,47)/f/h41-43H
InChI_3D	1S/C39H41N5O6/c45-37(41-20-21-48-26-31-10-4-1-5-11-31)25-44(24-30-16-18-35(19-17-30)49-27-32-12-6-2-7-13-32)38(46)36(22-34-23-40-29-42-34)43-39(47)50-28-33-14-8-3-9-15-33/h1-19,23,29,36H,20-22,24-28H2,(H,40,42)(H,41,45)(H,43,47)/t36-/m0/s1
AuxInfo	1/1/N:3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,16,17,18,19,37,38,35,20,31,36,34,32,33,21,22,25,23,24,27,26,39,28,29,30,41,42,40,43,44,45,46,47,50,48,49/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;;d16;s17;;;s16d17;d10s11;d12s13;d14s15;s18d19;d20;;;;s22;s23;s24;s25;s27;s28;;s37;s29s35;s21s27;s20d21;s28s37;s30s39;s29s31s36;d28;d29;d30;s26s32;s30s33;s34s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s42;s43;/rC:.2419,-4.6984,0;2.5956,4.7466,0;-13.9297,3.5516,0;-.4991,-5.37,0;.0365,-3.7197,0;2.2897,3.7946,0;1.9283,5.4915,0;-13.1887,4.2232,0;-13.7242,2.5729,0;-1.4552,-5.0597,0;-.9197,-3.4094,0;1.3065,3.5852,0;.9451,5.2821,0;-12.2326,3.9129,0;-12.7681,2.2626,0;-3.2476,-.8221,0;-4.9446,-1.1835,0;-3.0382,-1.8053,0;-4.7352,-2.1666,0;;1.3131,.9519,0;-4.1997,-.5162,0;-1.6703,-4.0779,0;.6293,4.3279,0;-12.0174,2.9311,0;-3.781,-2.4825,0;-.3065,.9519,0;-6.5186,2.0572,0;-3.8734,2.1093,0;-1.6355,2.9602,0;-4.408,.4619,0;-2.6215,-3.7692,0;-.3488,4.1196,0;-11.0662,2.6224,0;-1.9711,1.492,0;-5.5675,1.7486,0;-8.2127,1.6965,0;-9.1639,2.0051,0;-2.9222,1.8007,0;.5007,1.5426,0;1.0014,0,0;-7.2615,1.3878,0;-2.6136,2.7519,0;-4.6163,1.4399,0;-6.7269,3.0353,0;-4.0817,3.0874,0;-.9661,2.2173,0;-3.5727,-3.4606,0;-1.3269,3.9113,0;-10.1151,2.3138,0;.7175,-4.8527,0;3.0846,4.8508,0;-14.4052,3.7059,0;-.3942,-5.8589,0;.4084,-3.3855,0;2.6249,3.4236,0;2.0833,5.9669,0;-13.2935,4.712,0;-14.0961,2.2387,0;-1.8256,-5.3955,0;-1.0224,-2.9201,0;1.1536,3.1091,0;.6115,5.6546,0;-11.8621,4.2487,0;-12.6654,1.7733,0;-2.8767,-.4869,0;-5.4199,-1.0285,0;-2.5622,-1.9582,0;-5.1076,-2.5003,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.897,.3577,0;-3.919,.566,0;-2.7758,-4.2448,0;-2.4672,-3.2937,0;-.2447,3.6306,0;-.4529,4.6087,0;-10.9119,3.098,0;-11.2206,2.1468,0;-2.1254,1.0165,0;-1.8167,1.9676,0;-5.4131,2.2242,0;-5.7218,1.273,0;-8.0584,2.172,0;-8.367,1.2209,0;-9.3182,1.5295,0;-9.0096,2.4807,0;-3.0766,1.3251,0;.4999,2.0426,0;-7.1574,.8988,0;-2.9483,3.1233,0;
Duplicates	CHEMBL102492_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t1.sdf