CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108226_p7 (8789)

Formula C₃₂H₄₂N₃O₄

MW 532.7

InChIKey ZTJFGNIMOPUQFL-WKZHLFNCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 16

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 2

XLogP3 0

XLogP 6.49

logP 6.623

PSA 107.21

MR 155.924

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.91854

PM7_Total_Energy_ev -6231.38573

PM7_Electronic_Energy_ev -67816.60966

PM7_Dipole_Debye 8.0909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.553

PM7_LUMO_Energy_ev -4.433

PM7_COSMO_Area_square_ang 525.28

PM7_COSMO_Volue_cubic_ang 698.69

PM7_Electron_Affinity_ev 4.433

PM7_Ionization_Energy_ev 11.553

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -7.993

PM7_Electronigativity_ev 7.993

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 8.97304058988764

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-4-[4-(2,2-dimethylbut-3-enoyl)-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)C(C=C)(C)C)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O

Canonical_SMILES C=CC(C(=O)c1c[nH]c([nH]1)[C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)Cc1ccccc1)(C)C

InChI 1/C32H41N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,36H,1,18-20H2,2-6H3,(H,33,34)(H,35,38)/p+1/fC32H42N3O4/h33-35H/q+1

InChI_3D 1S/C32H42N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,33-34,36H,1,18-20H2,2-6H3,(H,35,38)/t24-,25+,27+/m1/s1

AuxInfo 1/1/N:16,22,23,24,20,21,17,1,2,3,4,5,6,7,8,9,10,25,26,27,11,12,13,28,29,14,30,18,15,19,32,31,34,33,35,38,36,37,39/E:(2,3,4)(5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;;d16;s14;;;;;;;s12;s13;;s15s25s27;s26;s27s29;s17s18s20s21;s22s23s24;s14d15;s11s15;s19s29;d18;d19;s30;s19s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s35;s38;s33;/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;-3.2485,-.8249,0;-3.4568,.1532,0;-1.9711,1.492,0;3.5391,-3.0576,0;-2.0445,.0797,0;-3.3834,1.5655,0;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;-2.7139,.8226,0;4.8247,-4.2183,0;.5007,1.5426,0;1.0014,0,0;4.2092,-2.3154,0;-2.1793,2.4701,0;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;-3.62,-1.1596,0;-2.773,-.9792,0;-3.9324,.3075,0;-1.6731,.4144,0;-2.416,-.255,0;-1.7098,-.2917,0;-3.0119,1.9002,0;-3.7548,1.2308,0;-3.7181,1.937,0;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 CHEMBL108226_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p7.sdf

Formula	C₃₂H₄₂N₃O₄
MW	532.7
InChIKey	ZTJFGNIMOPUQFL-WKZHLFNCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	16
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	2
XLogP3	0
XLogP	6.49
logP	6.623
PSA	107.21
MR	155.924
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.91854
PM7_Total_Energy_ev	-6231.38573
PM7_Electronic_Energy_ev	-67816.60966
PM7_Dipole_Debye	8.0909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.553
PM7_LUMO_Energy_ev	-4.433
PM7_COSMO_Area_square_ang	525.28
PM7_COSMO_Volue_cubic_ang	698.69
PM7_Electron_Affinity_ev	4.433
PM7_Ionization_Energy_ev	11.553
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-7.993
PM7_Electronigativity_ev	7.993
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	8.97304058988764
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-4-[4-(2,2-dimethylbut-3-enoyl)-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)C(C=C)(C)C)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O
Canonical_SMILES	C=CC(C(=O)c1c[nH]c([nH]1)[C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)Cc1ccccc1)(C)C
InChI	1/C32H41N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,36H,1,18-20H2,2-6H3,(H,33,34)(H,35,38)/p+1/fC32H42N3O4/h33-35H/q+1
InChI_3D	1S/C32H42N3O4/c1-7-32(5,6)28(37)26-21-33-29(34-26)24(18-22-14-10-8-11-15-22)20-27(36)25(19-23-16-12-9-13-17-23)35-30(38)39-31(2,3)4/h7-17,21,24-25,27,33-34,36H,1,18-20H2,2-6H3,(H,35,38)/t24-,25+,27+/m1/s1
AuxInfo	1/1/N:16,22,23,24,20,21,17,1,2,3,4,5,6,7,8,9,10,25,26,27,11,12,13,28,29,14,30,18,15,19,32,31,34,33,35,38,36,37,39/E:(2,3,4)(5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;;d16;s14;;;;;;;s12;s13;;s15s25s27;s26;s27s29;s17s18s20s21;s22s23s24;s14d15;s11s15;s19s29;d18;d19;s30;s19s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s16;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s34;s35;s38;s33;/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;-3.2485,-.8249,0;-3.4568,.1532,0;-1.9711,1.492,0;3.5391,-3.0576,0;-2.0445,.0797,0;-3.3834,1.5655,0;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;-2.7139,.8226,0;4.8247,-4.2183,0;.5007,1.5426,0;1.0014,0,0;4.2092,-2.3154,0;-2.1793,2.4701,0;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;-3.62,-1.1596,0;-2.773,-.9792,0;-3.9324,.3075,0;-1.6731,.4144,0;-2.416,-.255,0;-1.7098,-.2917,0;-3.0119,1.9002,0;-3.7548,1.2308,0;-3.7181,1.937,0;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	CHEMBL108226_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108226_p7.sdf