CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104285_p7 (4440)

Formula C₂₈H₃₆N₃O₄

MW 478.61

InChIKey XMMAYOOSKOYKKV-DRFBQYHNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 14

Unbranched_Chain 1

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 4.9

logP 5.4307

PSA 107.21

MR 137.43

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.40213

PM7_Total_Energy_ev -5659.49083

PM7_Electronic_Energy_ev -55343.06643

PM7_Dipole_Debye 7.85596

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.617

PM7_LUMO_Energy_ev -4.456

PM7_COSMO_Area_square_ang 498.46

PM7_COSMO_Volue_cubic_ang 610.23

PM7_Electron_Affinity_ev 4.456

PM7_Ionization_Energy_ev 11.617

PM7_Energy_Gap_ev 7.161

PM7_Global_Hardness_ev 3.5805

PM7_Global_Softness_ev 0.27929060187124705

PM7_Chemical_Potential_ev -8.0365

PM7_Electronigativity_ev 8.0365

PM7_Back_Donation_Energy_ev -0.895125

PM7_Electrophilicity_ev 9.01903815807848

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

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

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](c1[nH]cc([nH]1)C(=O)C)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C28H35N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,33H,15-17H2,1-4H3,(H,29,30)(H,31,34)/p+1/fC28H36N3O4/h29-31H/q+1

InChI_3D 1S/C28H36N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,29-30,33H,15-17H2,1-4H3,(H,31,34)/t22-,23+,25+/m1/s1

AuxInfo 1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,10,22,23,24,11,16,12,13,25,26,14,27,15,17,28,30,29,31,32,34,33,35/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;s16;;;;s12;s13;;s15s22s24;s23;s24s26;s19s20s21;s14d15;s11s15;s17s26;d16;d17;s27;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;s34;s29;/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;-1.466,2.2386,0;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;-2.0006,.5911,0;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;-1.955,2.1345,0;-.9769,2.3428,0;-1.5701,2.7277,0;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 CHEMBL104285_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p7.sdf

Formula	C₂₈H₃₆N₃O₄
MW	478.61
InChIKey	XMMAYOOSKOYKKV-DRFBQYHNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	14
Unbranched_Chain	1
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	4.9
logP	5.4307
PSA	107.21
MR	137.43
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.40213
PM7_Total_Energy_ev	-5659.49083
PM7_Electronic_Energy_ev	-55343.06643
PM7_Dipole_Debye	7.85596
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.617
PM7_LUMO_Energy_ev	-4.456
PM7_COSMO_Area_square_ang	498.46
PM7_COSMO_Volue_cubic_ang	610.23
PM7_Electron_Affinity_ev	4.456
PM7_Ionization_Energy_ev	11.617
PM7_Energy_Gap_ev	7.161
PM7_Global_Hardness_ev	3.5805
PM7_Global_Softness_ev	0.27929060187124705
PM7_Chemical_Potential_ev	-8.0365
PM7_Electronigativity_ev	8.0365
PM7_Back_Donation_Energy_ev	-0.895125
PM7_Electrophilicity_ev	9.01903815807848
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-4-(4-acetyl-1~{H}-imidazol-3-ium-2-yl)-1-benzyl-2-hydroxy-5-phenyl-pentyl]carbamate
SMILES	c1ccc(cc1)CC(c2[nH+]c(c[nH]2)C(=O)C)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](c1[nH]cc([nH]1)C(=O)C)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C28H35N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,33H,15-17H2,1-4H3,(H,29,30)(H,31,34)/p+1/fC28H36N3O4/h29-31H/q+1
InChI_3D	1S/C28H36N3O4/c1-19(32)24-18-29-26(30-24)22(15-20-11-7-5-8-12-20)17-25(33)23(16-21-13-9-6-10-14-21)31-27(34)35-28(2,3)4/h5-14,18,22-23,25,29-30,33H,15-17H2,1-4H3,(H,31,34)/t22-,23+,25+/m1/s1
AuxInfo	1/1/N:18,19,20,21,1,2,3,4,5,6,7,8,9,10,22,23,24,11,16,12,13,25,26,14,27,15,17,28,30,29,31,32,34,33,35/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;d11;;s14;;s16;;;;s12;s13;;s15s22s24;s23;s24s26;s19s20s21;s14d15;s11s15;s17s26;d16;d17;s27;s17s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s30;s31;s34;s29;/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;-1.466,2.2386,0;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;-2.0006,.5911,0;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;-1.955,2.1345,0;-.9769,2.3428,0;-1.5701,2.7277,0;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	CHEMBL104285_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104285_p7.sdf