CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103411_t0 (3524)

Formula C₄₀H₄₃N₅O₆

MW 689.81

InChIKey DMDNVTGBTWNCCO-CMDLNCQLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 98

Rotat_Bonds 22

Unbranched_Chain 5

Chiral_Centers 2

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 4.96

logP 6.0107

PSA 134.88

MR 192.529

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.26092

PM7_Total_Energy_ev -8195.22465

PM7_Electronic_Energy_ev -92552.60352

PM7_Dipole_Debye 5.3136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 665.77

PM7_COSMO_Volue_cubic_ang 857.47

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.758

PM7_Global_Hardness_ev 4.379

PM7_Global_Softness_ev 0.2283626398721169

PM7_Chemical_Potential_ev -4.433

PM7_Electronigativity_ev 4.433

PM7_Back_Donation_Energy_ev -1.09475

PM7_Electrophilicity_ev 2.2438329527289333

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

SMILES c1ccc(cc1)COc2ccc(cc2)CC(C(=O)NCCOCc3ccccc3)N(C(=O)C(Cc4c[nH]cn4)NC(=O)OCc5ccccc5)C

Canonical_SMILES O=C(N[C@@H](C(=O)N([C@H](C(=O)NCCOCc1ccccc1)Cc1ccc(cc1)OCc1ccccc1)C)Cc1nc[nH]c1)OCc1ccccc1

InChI 1/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/f/h41-42,44H

InChI_3D 1S/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t36-,37+/m1/s1

AuxInfo 1/1/N:31,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,16,17,18,19,37,38,32,36,20,35,33,34,21,22,25,23,24,27,26,40,39,28,29,30,42,43,41,44,45,46,47,48,51,49,50/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s37;s28s32;s29s36;d21s27;s20s21;s28s37;s30s40;s29s31s39;d28;d29;d30;s26s33;s30s34;s35s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s42;s43;s44;/rC:-6.2989,-8.3656,0;-7.0676,-3.4225,0;8.0278,-9.0519,0;-5.896,-9.2809,0;-5.7124,-7.5556,0;-6.2611,-4.0137,0;-6.9647,-2.4278,0;7.1149,-9.4601,0;8.1365,-8.0578,0;-4.8964,-9.3873,0;-4.7128,-7.662,0;-5.3422,-3.6061,0;-6.0458,-2.0201,0;6.3024,-8.8682,0;7.3241,-7.4659,0;-1.5324,-6.2482,0;-.1301,-7.2699,0;-2.1243,-7.0606,0;-.722,-8.0823,0;;1.6196,0,0;-.5383,-6.3569,0;-4.2998,-8.5784,0;-5.2299,-2.6072,0;6.4029,-7.8681,0;-1.7221,-7.9818,0;.3065,-.9519,0;1.4476,-5.3293,0;-.063,-3.1572,0;-2.5935,-2.385,0;-1.0829,-4.5571,0;.0505,-5.5487,0;-3.3054,-8.6842,0;-4.3159,-2.2017,0;5.5947,-7.2792,0;-.2824,-1.7601,0;3.17,-5.5127,0;3.9782,-6.1015,0;.6394,-4.7405,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;2.3617,-4.9238,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;1.3418,-6.3237,0;.8511,-2.7517,0;-2.6994,-3.3794,0;-2.311,-8.7901,0;-3.4018,-1.7962,0;4.7864,-6.6904,0;-6.7961,-8.3126,0;-7.5247,-3.6253,0;8.4319,-9.3464,0;-6.191,-9.6845,0;-5.9158,-7.0989,0;-6.3147,-4.5108,0;-7.3692,-2.1339,0;7.0627,-9.9574,0;8.5939,-7.8557,0;-4.695,-9.8449,0;-4.4196,-7.257,0;-4.939,-3.9017,0;-5.9944,-1.5228,0;5.846,-9.0723,0;7.3785,-6.9689,0;-1.7345,-5.7909,0;.3671,-7.3221,0;-2.6214,-7.0063,0;-.5179,-8.5388,0;-.4756,.1543,0;2.0953,.1539,0;-1.2857,-4.1001,0;-.8802,-5.0142,0;-1.54,-4.7599,0;.4547,-5.8431,0;-.3536,-5.2543,0;-3.3583,-9.1814,0;-3.2525,-8.187,0;-4.1131,-2.6587,0;-4.5186,-1.7447,0;5.3002,-7.6834,0;5.8891,-6.8751,0;-.6865,-1.4657,0;.1218,-2.0546,0;2.8755,-5.9168,0;3.4644,-5.1085,0;4.2726,-5.6974,0;3.6838,-6.5056,0;.9338,-4.3364,0;-1.1656,-2.9725,0;.8064,1.0907,0;2.4147,-4.4266,0;-1.6265,-1.4823,0;

Duplicates CHEMBL103411_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t0.sdf

Formula	C₄₀H₄₃N₅O₆
MW	689.81
InChIKey	DMDNVTGBTWNCCO-CMDLNCQLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	98
Rotat_Bonds	22
Unbranched_Chain	5
Chiral_Centers	2
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	4.96
logP	6.0107
PSA	134.88
MR	192.529
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.26092
PM7_Total_Energy_ev	-8195.22465
PM7_Electronic_Energy_ev	-92552.60352
PM7_Dipole_Debye	5.3136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	665.77
PM7_COSMO_Volue_cubic_ang	857.47
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.758
PM7_Global_Hardness_ev	4.379
PM7_Global_Softness_ev	0.2283626398721169
PM7_Chemical_Potential_ev	-4.433
PM7_Electronigativity_ev	4.433
PM7_Back_Donation_Energy_ev	-1.09475
PM7_Electrophilicity_ev	2.2438329527289333
OPENEYE_Name	benzyl ~{N}-[(1~{R})-2-[[(1~{S})-2-(2-benzyloxyethylamino)-1-[(4-benzyloxyphenyl)methyl]-2-oxo-ethyl]-methyl-amino]-1-(1~{H}-imidazol-4-ylmethyl)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COc2ccc(cc2)CC(C(=O)NCCOCc3ccccc3)N(C(=O)C(Cc4c[nH]cn4)NC(=O)OCc5ccccc5)C
Canonical_SMILES	O=C(N[C@@H](C(=O)N([C@H](C(=O)NCCOCc1ccccc1)Cc1ccc(cc1)OCc1ccccc1)C)Cc1nc[nH]c1)OCc1ccccc1
InChI	1/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/f/h41-42,44H
InChI_3D	1S/C40H43N5O6/c1-45(39(47)36(24-34-25-41-29-43-34)44-40(48)51-28-33-15-9-4-10-16-33)37(38(46)42-21-22-49-26-31-11-5-2-6-12-31)23-30-17-19-35(20-18-30)50-27-32-13-7-3-8-14-32/h2-20,25,29,36-37H,21-24,26-28H2,1H3,(H,41,43)(H,42,46)(H,44,48)/t36-,37+/m1/s1
AuxInfo	1/1/N:31,3,1,2,8,9,4,5,6,7,14,15,10,11,12,13,16,17,18,19,37,38,32,36,20,35,33,34,21,22,25,23,24,27,26,40,39,28,29,30,42,43,41,44,45,46,47,48,51,49,50/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;s37;s28s32;s29s36;d21s27;s20s21;s28s37;s30s40;s29s31s39;d28;d29;d30;s26s33;s30s34;s35s38;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s42;s43;s44;/rC:-6.2989,-8.3656,0;-7.0676,-3.4225,0;8.0278,-9.0519,0;-5.896,-9.2809,0;-5.7124,-7.5556,0;-6.2611,-4.0137,0;-6.9647,-2.4278,0;7.1149,-9.4601,0;8.1365,-8.0578,0;-4.8964,-9.3873,0;-4.7128,-7.662,0;-5.3422,-3.6061,0;-6.0458,-2.0201,0;6.3024,-8.8682,0;7.3241,-7.4659,0;-1.5324,-6.2482,0;-.1301,-7.2699,0;-2.1243,-7.0606,0;-.722,-8.0823,0;;1.6196,0,0;-.5383,-6.3569,0;-4.2998,-8.5784,0;-5.2299,-2.6072,0;6.4029,-7.8681,0;-1.7221,-7.9818,0;.3065,-.9519,0;1.4476,-5.3293,0;-.063,-3.1572,0;-2.5935,-2.385,0;-1.0829,-4.5571,0;.0505,-5.5487,0;-3.3054,-8.6842,0;-4.3159,-2.2017,0;5.5947,-7.2792,0;-.2824,-1.7601,0;3.17,-5.5127,0;3.9782,-6.1015,0;.6394,-4.7405,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;2.3617,-4.9238,0;-1.6795,-1.9795,0;-.1688,-4.1516,0;1.3418,-6.3237,0;.8511,-2.7517,0;-2.6994,-3.3794,0;-2.311,-8.7901,0;-3.4018,-1.7962,0;4.7864,-6.6904,0;-6.7961,-8.3126,0;-7.5247,-3.6253,0;8.4319,-9.3464,0;-6.191,-9.6845,0;-5.9158,-7.0989,0;-6.3147,-4.5108,0;-7.3692,-2.1339,0;7.0627,-9.9574,0;8.5939,-7.8557,0;-4.695,-9.8449,0;-4.4196,-7.257,0;-4.939,-3.9017,0;-5.9944,-1.5228,0;5.846,-9.0723,0;7.3785,-6.9689,0;-1.7345,-5.7909,0;.3671,-7.3221,0;-2.6214,-7.0063,0;-.5179,-8.5388,0;-.4756,.1543,0;2.0953,.1539,0;-1.2857,-4.1001,0;-.8802,-5.0142,0;-1.54,-4.7599,0;.4547,-5.8431,0;-.3536,-5.2543,0;-3.3583,-9.1814,0;-3.2525,-8.187,0;-4.1131,-2.6587,0;-4.5186,-1.7447,0;5.3002,-7.6834,0;5.8891,-6.8751,0;-.6865,-1.4657,0;.1218,-2.0546,0;2.8755,-5.9168,0;3.4644,-5.1085,0;4.2726,-5.6974,0;3.6838,-6.5056,0;.9338,-4.3364,0;-1.1656,-2.9725,0;.8064,1.0907,0;2.4147,-4.4266,0;-1.6265,-1.4823,0;
Duplicates	CHEMBL103411_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103411_t0.sdf