CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110696 (11572)

Formula C₂₉H₃₅N₃O₄

MW 489.61

InChIKey SGQBRJNZCHCINW-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.37

logP 5.2303

PSA 100.43

MR 141.824

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.5665

PM7_Total_Energy_ev -5772.80582

PM7_Electronic_Energy_ev -58417.96535

PM7_Dipole_Debye 6.54067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.644

PM7_COSMO_Area_square_ang 480.95

PM7_COSMO_Volue_cubic_ang 653.61

PM7_Electron_Affinity_ev 0.644

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.7405

PM7_Electronigativity_ev 4.7405

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.7428707738313194

OPENEYE_Name (2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-(1-methylindol-3-yl)-2-oxo-ethyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide

SMILES c1ccc(cc1)CC(C(=O)c2cn(c3c2cccc3)C)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C

Canonical_SMILES C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)c1cn(c2c1cccc2)C)Cc1ccccc1)CC(C)C)C(=O)NO

InChI 1/C29H35N3O4/c1-5-11-22(29(35)31-36)23(16-19(2)3)28(34)30-25(17-20-12-7-6-8-13-20)27(33)24-18-32(4)26-15-10-9-14-21(24)26/h5-10,12-15,18-19,22-23,25,36H,1,11,16-17H2,2-4H3,(H,30,34)(H,31,35)/f/h30-31H

InChI_3D 1S/C29H35N3O4/c1-5-11-22(29(35)31-36)23(16-19(2)3)28(34)30-25(17-20-12-7-6-8-13-20)27(33)24-18-32(4)26-15-10-9-14-21(24)26/h5-10,12-15,18-19,22-23,25,36H,1,11,16-17H2,2-4H3,(H,30,34)(H,31,35)/t22-,23+,25-/m0/s1

AuxInfo 1/1/N:15,20,21,22,16,1,3,4,2,5,24,7,8,6,9,25,23,10,29,13,11,28,27,12,26,14,17,18,19,31,32,30,33,34,35,36/E:(2,3)(7,8)(12,13)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;;d15;s12;;;;;;s13;s16;;s17s23;s18s25;s19s24s27;s20s21s25;s10s14s22;s18s26;s19;d17;d18;d19;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s32;s36;/rC:-.8519,-5.5442,0;;-1.1636,-4.594,0;.1257,-5.755,0;0,1.0058,0;.868,-.4978,0;-.491,-3.847,0;.7983,-5.008,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;.4934,-4.0502,0;1.736,1.0058,0;3.0724,-6.2165,0;2.7634,-5.2654,0;3.0028,-1.2636,0;4.0278,-2.3669,0;4.8448,-4.4483,0;6.8523,-2.219,0;6.7784,-.8067,0;3.0028,2.268,0;1.6644,-2.7498,0;3.4326,-4.5223,0;5.4401,-2.2929,0;2.3336,-2.0067,0;4.7709,-3.036,0;4.1017,-3.7792,0;6.1092,-1.5498,0;2.6938,1.3169,0;3.0767,-2.6759,0;5.7959,-4.1394,0;3.9809,-1.4715,0;4.2357,-1.3887,0;4.6369,-5.4265,0;6.539,-4.8085,0;-1.1865,-5.9158,0;-.4327,-.2506,0;-1.6529,-4.4907,0;.2795,-6.2308,0;-.4337,1.2545,0;.8677,-.9978,0;-.6469,-3.3719,0;1.2871,-5.1134,0;.868,2.0138,0;3.7858,.5023,0;2.7378,-6.588,0;3.5614,-6.3204,0;2.2743,-5.1614,0;6.5178,-2.5905,0;7.1869,-1.8474,0;7.2239,-2.5536,0;6.4068,-.4721,0;7.15,-1.1413,0;7.113,-.4352,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.2929,-2.4152,0;2.036,-3.0844,0;3.061,-4.1877,0;3.8041,-4.8569,0;5.8116,-2.6275,0;5.0685,-1.9584,0;1.962,-1.6721,0;5.1425,-3.3706,0;3.7302,-3.4446,0;5.7377,-1.2152,0;2.9727,-3.1649,0;5.8999,-3.6503,0;7.0146,-4.654,0;

Duplicates CHEMBL110696

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110696.sdf

Formula	C₂₉H₃₅N₃O₄
MW	489.61
InChIKey	SGQBRJNZCHCINW-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.37
logP	5.2303
PSA	100.43
MR	141.824
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.5665
PM7_Total_Energy_ev	-5772.80582
PM7_Electronic_Energy_ev	-58417.96535
PM7_Dipole_Debye	6.54067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.644
PM7_COSMO_Area_square_ang	480.95
PM7_COSMO_Volue_cubic_ang	653.61
PM7_Electron_Affinity_ev	0.644
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.7405
PM7_Electronigativity_ev	4.7405
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.7428707738313194
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-(1-methylindol-3-yl)-2-oxo-ethyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide
SMILES	c1ccc(cc1)CC(C(=O)c2cn(c3c2cccc3)C)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C
Canonical_SMILES	C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)c1cn(c2c1cccc2)C)Cc1ccccc1)CC(C)C)C(=O)NO
InChI	1/C29H35N3O4/c1-5-11-22(29(35)31-36)23(16-19(2)3)28(34)30-25(17-20-12-7-6-8-13-20)27(33)24-18-32(4)26-15-10-9-14-21(24)26/h5-10,12-15,18-19,22-23,25,36H,1,11,16-17H2,2-4H3,(H,30,34)(H,31,35)/f/h30-31H
InChI_3D	1S/C29H35N3O4/c1-5-11-22(29(35)31-36)23(16-19(2)3)28(34)30-25(17-20-12-7-6-8-13-20)27(33)24-18-32(4)26-15-10-9-14-21(24)26/h5-10,12-15,18-19,22-23,25,36H,1,11,16-17H2,2-4H3,(H,30,34)(H,31,35)/t22-,23+,25-/m0/s1
AuxInfo	1/1/N:15,20,21,22,16,1,3,4,2,5,24,7,8,6,9,25,23,10,29,13,11,28,27,12,26,14,17,18,19,31,32,30,33,34,35,36/E:(2,3)(7,8)(12,13)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d10s11;d7s8;d9s11;;d15;s12;;;;;;s13;s16;;s17s23;s18s25;s19s24s27;s20s21s25;s10s14s22;s18s26;s19;d17;d18;d19;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s31;s32;s36;/rC:-.8519,-5.5442,0;;-1.1636,-4.594,0;.1257,-5.755,0;0,1.0058,0;.868,-.4978,0;-.491,-3.847,0;.7983,-5.008,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;.4934,-4.0502,0;1.736,1.0058,0;3.0724,-6.2165,0;2.7634,-5.2654,0;3.0028,-1.2636,0;4.0278,-2.3669,0;4.8448,-4.4483,0;6.8523,-2.219,0;6.7784,-.8067,0;3.0028,2.268,0;1.6644,-2.7498,0;3.4326,-4.5223,0;5.4401,-2.2929,0;2.3336,-2.0067,0;4.7709,-3.036,0;4.1017,-3.7792,0;6.1092,-1.5498,0;2.6938,1.3169,0;3.0767,-2.6759,0;5.7959,-4.1394,0;3.9809,-1.4715,0;4.2357,-1.3887,0;4.6369,-5.4265,0;6.539,-4.8085,0;-1.1865,-5.9158,0;-.4327,-.2506,0;-1.6529,-4.4907,0;.2795,-6.2308,0;-.4337,1.2545,0;.8677,-.9978,0;-.6469,-3.3719,0;1.2871,-5.1134,0;.868,2.0138,0;3.7858,.5023,0;2.7378,-6.588,0;3.5614,-6.3204,0;2.2743,-5.1614,0;6.5178,-2.5905,0;7.1869,-1.8474,0;7.2239,-2.5536,0;6.4068,-.4721,0;7.15,-1.1413,0;7.113,-.4352,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.2929,-2.4152,0;2.036,-3.0844,0;3.061,-4.1877,0;3.8041,-4.8569,0;5.8116,-2.6275,0;5.0685,-1.9584,0;1.962,-1.6721,0;5.1425,-3.3706,0;3.7302,-3.4446,0;5.7377,-1.2152,0;2.9727,-3.1649,0;5.8999,-3.6503,0;7.0146,-4.654,0;
Duplicates	CHEMBL110696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110696.sdf