CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102492_t0 (2641)

Formula C₃₉H₄₁N₅O₆

MW 675.78

InChIKey HSKXGSAIEWWVOI-JLERERNINA-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 4.73

logP 5.9698

PSA 134.88

MR 187.722

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.31761

PM7_Total_Energy_ev -8045.22372

PM7_Electronic_Energy_ev -89381.38132

PM7_Dipole_Debye 7.7887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.342

PM7_COSMO_Area_square_ang 660.09

PM7_COSMO_Volue_cubic_ang 828.58

PM7_Electron_Affinity_ev 0.342

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.4475

PM7_Electronigativity_ev 4.4475

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.408994793569602

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

SMILES c1ccc(cc1)COc2ccc(cc2)CN(C(=O)C(Cc3c[nH]cn3)NC(=O)OCc4ccccc4)CC(=O)NCCOCc5ccccc5

Canonical_SMILES O=C(CN(C(=O)[C@H](Cc1nc[nH]c1)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/h40-41,43H

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;d21s27;s20s21;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;s41;s42;s43;/rC:-2.5664,3.9443,0;4.8835,-2.3204,0;-9.1963,-11.0536,0;-3.5605,4.0531,0;-2.1582,3.0314,0;4.077,-1.7292,0;4.7806,-3.3151,0;-8.2022,-11.1624,0;-9.6045,-10.1407,0;-4.1524,3.2406,0;-2.7501,2.219,0;3.1582,-2.1368,0;3.8617,-3.7228,0;-7.6103,-10.3499,0;-9.0126,-9.3283,0;-3.1159,-1.2422,0;-4.7019,-1.9458,0;-3.5236,-.3234,0;-5.1095,-1.027,0;;1.6196,0,0;-3.7071,-2.0488,0;-3.7502,2.3195,0;3.0459,-3.1357,0;-8.0125,-9.4287,0;-4.5224,-.2111,0;.3065,-.9519,0;-4.0738,-5.4934,0;-1.9017,-3.9828,0;.4095,-3.3579,0;-3.3016,-2.9629,0;-4.3391,1.5112,0;2.1318,-3.5412,0;-7.4236,-8.6205,0;-.724,-2.3663,0;-3.485,-4.6852,0;-5.6571,-6.1958,0;-6.2459,-7.004,0;-1.3129,-3.1745,0;1.3079,-.9519,0;.8072,.5907,0;-5.0682,-5.3876,0;-.5046,-3.7634,0;-2.8961,-3.8769,0;-3.6683,-6.4075,0;-1.4962,-4.8969,0;.5153,-2.3635,0;-4.9279,.703,0;1.2177,-3.9467,0;-6.8348,-7.8123,0;-2.272,4.3485,0;5.3406,-2.1177,0;-9.4908,-11.4577,0;-3.7626,4.5104,0;-1.6609,2.9792,0;4.1306,-1.2321,0;5.1851,-3.609,0;-8.0001,-11.6197,0;-10.1018,-10.0885,0;-4.6494,3.295,0;-2.546,1.7625,0;2.7549,-1.8412,0;3.8103,-4.2201,0;-7.1133,-10.4043,0;-9.2167,-8.8718,0;-2.6188,-1.2959,0;-4.9957,-2.3503,0;-3.2279,.0799,0;-5.6068,-.9755,0;-.4756,.1543,0;2.0953,.1539,0;-3.7587,-3.1656,0;-2.8446,-2.7601,0;-4.7432,1.8057,0;-3.935,1.2168,0;1.929,-3.0842,0;2.3345,-3.9983,0;-7.0195,-8.9149,0;-7.8278,-8.3261,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;-3.0808,-4.9796,0;-3.8891,-4.3907,0;-5.2529,-6.4902,0;-6.0612,-5.9014,0;-6.65,-6.7096,0;-5.8418,-7.2985,0;-1.717,-2.8801,0;.8064,1.0907,0;-5.271,-4.9305,0;-.5575,-4.2606,0;

Duplicates CHEMBL102492_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t0.sdf

Formula	C₃₉H₄₁N₅O₆
MW	675.78
InChIKey	HSKXGSAIEWWVOI-JLERERNINA-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	4.73
logP	5.9698
PSA	134.88
MR	187.722
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.31761
PM7_Total_Energy_ev	-8045.22372
PM7_Electronic_Energy_ev	-89381.38132
PM7_Dipole_Debye	7.7887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.342
PM7_COSMO_Area_square_ang	660.09
PM7_COSMO_Volue_cubic_ang	828.58
PM7_Electron_Affinity_ev	0.342
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.4475
PM7_Electronigativity_ev	4.4475
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.408994793569602
OPENEYE_Name	benzyl ~{N}-[(1~{S})-2-[[2-(2-benzyloxyethylamino)-2-oxo-ethyl]-[(4-benzyloxyphenyl)methyl]amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COc2ccc(cc2)CN(C(=O)C(Cc3c[nH]cn3)NC(=O)OCc4ccccc4)CC(=O)NCCOCc5ccccc5
Canonical_SMILES	O=C(CN(C(=O)[C@H](Cc1nc[nH]c1)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/h40-41,43H
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;d21s27;s20s21;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;s41;s42;s43;/rC:-2.5664,3.9443,0;4.8835,-2.3204,0;-9.1963,-11.0536,0;-3.5605,4.0531,0;-2.1582,3.0314,0;4.077,-1.7292,0;4.7806,-3.3151,0;-8.2022,-11.1624,0;-9.6045,-10.1407,0;-4.1524,3.2406,0;-2.7501,2.219,0;3.1582,-2.1368,0;3.8617,-3.7228,0;-7.6103,-10.3499,0;-9.0126,-9.3283,0;-3.1159,-1.2422,0;-4.7019,-1.9458,0;-3.5236,-.3234,0;-5.1095,-1.027,0;;1.6196,0,0;-3.7071,-2.0488,0;-3.7502,2.3195,0;3.0459,-3.1357,0;-8.0125,-9.4287,0;-4.5224,-.2111,0;.3065,-.9519,0;-4.0738,-5.4934,0;-1.9017,-3.9828,0;.4095,-3.3579,0;-3.3016,-2.9629,0;-4.3391,1.5112,0;2.1318,-3.5412,0;-7.4236,-8.6205,0;-.724,-2.3663,0;-3.485,-4.6852,0;-5.6571,-6.1958,0;-6.2459,-7.004,0;-1.3129,-3.1745,0;1.3079,-.9519,0;.8072,.5907,0;-5.0682,-5.3876,0;-.5046,-3.7634,0;-2.8961,-3.8769,0;-3.6683,-6.4075,0;-1.4962,-4.8969,0;.5153,-2.3635,0;-4.9279,.703,0;1.2177,-3.9467,0;-6.8348,-7.8123,0;-2.272,4.3485,0;5.3406,-2.1177,0;-9.4908,-11.4577,0;-3.7626,4.5104,0;-1.6609,2.9792,0;4.1306,-1.2321,0;5.1851,-3.609,0;-8.0001,-11.6197,0;-10.1018,-10.0885,0;-4.6494,3.295,0;-2.546,1.7625,0;2.7549,-1.8412,0;3.8103,-4.2201,0;-7.1133,-10.4043,0;-9.2167,-8.8718,0;-2.6188,-1.2959,0;-4.9957,-2.3503,0;-3.2279,.0799,0;-5.6068,-.9755,0;-.4756,.1543,0;2.0953,.1539,0;-3.7587,-3.1656,0;-2.8446,-2.7601,0;-4.7432,1.8057,0;-3.935,1.2168,0;1.929,-3.0842,0;2.3345,-3.9983,0;-7.0195,-8.9149,0;-7.8278,-8.3261,0;-1.1281,-2.0719,0;-.3199,-2.6607,0;-3.0808,-4.9796,0;-3.8891,-4.3907,0;-5.2529,-6.4902,0;-6.0612,-5.9014,0;-6.65,-6.7096,0;-5.8418,-7.2985,0;-1.717,-2.8801,0;.8064,1.0907,0;-5.271,-4.9305,0;-.5575,-4.2606,0;
Duplicates	CHEMBL102492_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102492_t0.sdf