CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106776_p7 (7182)

Formula C₂₇H₃₄N₃O₄

MW 464.58

InChIKey AQJMQHHHIHGOCQ-AHLVSMJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.7

logP 5.0406

PSA 107.21

MR 132.623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.83696

PM7_Total_Energy_ev -5509.20333

PM7_Electronic_Energy_ev -52716.14448

PM7_Dipole_Debye 9.55778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.629

PM7_LUMO_Energy_ev -4.647

PM7_COSMO_Area_square_ang 484.42

PM7_COSMO_Volue_cubic_ang 587.17

PM7_Electron_Affinity_ev 4.647

PM7_Ionization_Energy_ev 11.629

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -8.138

PM7_Electronigativity_ev 8.138

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 9.485397307361788

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-4-(4-formyl-1~{H}-imidazol-3-ium-2-yl)-2-hydroxy-5-phenyl-pentyl]carbamate

SMILES c1ccc(cc1)CC(c2[nH+]c(c[nH]2)C=O)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O

Canonical_SMILES O=Cc1c[nH]c([nH]1)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C27H33N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H,28,29)(H,30,33)/p+1/fC27H34N3O4/h28-30H/q+1

InChI_3D 1S/C27H34N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,28-29,32H,14-16H2,1-3H3,(H,30,33)/t21-,23+,24+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,21,22,23,11,16,12,13,24,14,25,26,15,17,27,29,28,30,31,33,32,34/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;;;;s12;s13;;s15s21s23;s22;s23s25;s18s19s20;s14d15;s11s15;s17s25;d16;d17;s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s30;s33;s28;/rC:1.7439,5.3062,0;7.7172,-.1297,0;2.7225,5.0999,0;1.0717,4.5659,0;7.5108,-1.1082,0;6.9769,.5426,0;3.0318,4.1434,0;1.381,3.6095,0;6.5544,-1.4176,0;6.0204,.2332,0;;2.3627,3.3934,0;5.8044,-.7484,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.5391,-3.0576,0;5.8026,-4.4275,0;5.0339,-3.2405,0;4.6155,-5.1962,0;2.6704,2.4419,0;4.8529,-1.0562,0;3.2859,.539,0;2.9782,1.4905,0;3.9014,-1.3639,0;3.5937,-.4125,0;4.8247,-4.2183,0;.5007,1.5426,0;1.0014,0,0;4.2092,-2.3154,0;-1.466,2.2386,0;2.5612,-2.8484,0;4.5451,-.1047,0;3.8468,-4.0091,0;1.5901,5.782,0;8.1929,.0242,0;3.057,5.4715,0;.5829,4.6712,0;7.8824,-1.4427,0;7.0822,1.0314,0;3.521,4.0403,0;1.0449,3.2393,0;6.4512,-1.9068,0;5.6503,.5694,0;-.2944,-.4041,0;-1.6291,.9258,0;5.698,-4.9165,0;5.9072,-3.9386,0;6.2915,-4.5321,0;4.545,-3.1358,0;5.5228,-3.3451,0;5.1385,-2.7515,0;5.1044,-5.3008,0;4.1265,-5.0916,0;4.5109,-5.6851,0;3.1461,2.5958,0;2.1947,2.2881,0;5.0068,-1.5319,0;4.699,-.5804,0;3.7617,.6929,0;2.8102,.3851,0;3.4539,1.6443,0;3.4257,-1.5178,0;3.1179,-.5663,0;1.2948,-.4048,0;4.6981,-2.42,0;4.6497,.3842,0;.4999,2.0426,0;

Duplicates CHEMBL106776_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p7.sdf

Formula	C₂₇H₃₄N₃O₄
MW	464.58
InChIKey	AQJMQHHHIHGOCQ-AHLVSMJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.7
logP	5.0406
PSA	107.21
MR	132.623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.83696
PM7_Total_Energy_ev	-5509.20333
PM7_Electronic_Energy_ev	-52716.14448
PM7_Dipole_Debye	9.55778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.629
PM7_LUMO_Energy_ev	-4.647
PM7_COSMO_Area_square_ang	484.42
PM7_COSMO_Volue_cubic_ang	587.17
PM7_Electron_Affinity_ev	4.647
PM7_Ionization_Energy_ev	11.629
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-8.138
PM7_Electronigativity_ev	8.138
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	9.485397307361788
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-4-(4-formyl-1~{H}-imidazol-3-ium-2-yl)-2-hydroxy-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(c2[nH+]c(c[nH]2)C=O)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=Cc1c[nH]c([nH]1)[C@@H](C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C27H33N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,32H,14-16H2,1-3H3,(H,28,29)(H,30,33)/p+1/fC27H34N3O4/h28-30H/q+1
InChI_3D	1S/C27H34N3O4/c1-27(2,3)34-26(33)30-23(15-20-12-8-5-9-13-20)24(32)16-21(14-19-10-6-4-7-11-19)25-28-17-22(18-31)29-25/h4-13,17-18,21,23-24,28-29,32H,14-16H2,1-3H3,(H,30,33)/t21-,23+,24+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,10,21,22,23,11,16,12,13,24,14,25,26,15,17,27,29,28,30,31,33,32,34/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;;;;s12;s13;;s15s21s23;s22;s23s25;s18s19s20;s14d15;s11s15;s17s25;d16;d17;s26;s17s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s29;s30;s33;s28;/rC:1.7439,5.3062,0;7.7172,-.1297,0;2.7225,5.0999,0;1.0717,4.5659,0;7.5108,-1.1082,0;6.9769,.5426,0;3.0318,4.1434,0;1.381,3.6095,0;6.5544,-1.4176,0;6.0204,.2332,0;;2.3627,3.3934,0;5.8044,-.7484,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;3.5391,-3.0576,0;5.8026,-4.4275,0;5.0339,-3.2405,0;4.6155,-5.1962,0;2.6704,2.4419,0;4.8529,-1.0562,0;3.2859,.539,0;2.9782,1.4905,0;3.9014,-1.3639,0;3.5937,-.4125,0;4.8247,-4.2183,0;.5007,1.5426,0;1.0014,0,0;4.2092,-2.3154,0;-1.466,2.2386,0;2.5612,-2.8484,0;4.5451,-.1047,0;3.8468,-4.0091,0;1.5901,5.782,0;8.1929,.0242,0;3.057,5.4715,0;.5829,4.6712,0;7.8824,-1.4427,0;7.0822,1.0314,0;3.521,4.0403,0;1.0449,3.2393,0;6.4512,-1.9068,0;5.6503,.5694,0;-.2944,-.4041,0;-1.6291,.9258,0;5.698,-4.9165,0;5.9072,-3.9386,0;6.2915,-4.5321,0;4.545,-3.1358,0;5.5228,-3.3451,0;5.1385,-2.7515,0;5.1044,-5.3008,0;4.1265,-5.0916,0;4.5109,-5.6851,0;3.1461,2.5958,0;2.1947,2.2881,0;5.0068,-1.5319,0;4.699,-.5804,0;3.7617,.6929,0;2.8102,.3851,0;3.4539,1.6443,0;3.4257,-1.5178,0;3.1179,-.5663,0;1.2948,-.4048,0;4.6981,-2.42,0;4.6497,.3842,0;.4999,2.0426,0;
Duplicates	CHEMBL106776_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106776_p7.sdf