CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108960 (9590)

Formula C₃₄H₄₂N₂O₅

MW 558.72

InChIKey DMZUPOFDIRSBAO-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.89

logP 5.6787

PSA 107.89

MR 160.111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -197.39586

PM7_Total_Energy_ev -6593.41299

PM7_Electronic_Energy_ev -73657.92785

PM7_Dipole_Debye 3.75097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.422

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 545.86

PM7_COSMO_Volue_cubic_ang 717.37

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 9.422

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -4.728

PM7_Electronigativity_ev 4.728

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 2.3811231359181932

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]amino]-4-methyl-5-oxo-pentyl]carbamate

SMILES c1ccc(cc1)CC(C(CC(C(=O)NC2c3ccccc3CC2O)(C)Cc4ccccc4)O)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)C)O)Cc1ccccc1

InChI 1/C34H42N2O5/c1-33(2,3)41-32(40)35-27(19-23-13-7-5-8-14-23)29(38)22-34(4,21-24-15-9-6-10-16-24)31(39)36-30-26-18-12-11-17-25(26)20-28(30)37/h5-18,27-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/f/h35-36H

InChI_3D 1S/C34H42N2O5/c1-33(2,3)41-32(40)35-27(19-23-13-7-5-8-14-23)29(38)22-34(4,21-24-15-9-6-10-16-24)31(39)36-30-26-18-12-11-17-25(26)20-28(30)37/h5-18,27-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t27-,28+,29-,30-,34+/m0/s1

AuxInfo 1/1/N:25,26,27,24,1,2,5,6,7,8,3,4,11,12,13,14,9,10,28,21,29,30,17,18,15,16,31,23,32,22,19,20,34,33,36,35,39,40,37,38,41/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;s16;s21s22;;;;;s17;s18;;s28;s30s31;s19s24s29s30;s25s26s27;s19s22;s20s31;d19;d20;s23;s32;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s36;s39;s40;/rC:11.2857,-.9371,0;7.9467,1.2795,0;;0,-1.0058,0;11.7882,-1.8017,0;10.2857,-.9342,0;8.4492,.4149,0;6.9467,1.2825,0;.868,.5079,0;.868,-1.5037,0;11.2856,-2.6722,0;9.7831,-1.8047,0;7.9466,-.4556,0;6.444,.4119,0;1.736,0,0;1.736,-1.0071,0;10.2804,-2.6781,0;6.9414,-.4615,0;5.0754,-1.6935,0;8.5393,-5.4257,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.4413,-3.0595,0;9.0392,-8.0238,0;9.4053,-6.6577,0;7.6732,-7.6577,0;9.4054,-4.1936,0;6.4414,-1.3275,0;6.8074,-2.6935,0;8.5394,-3.6936,0;7.6734,-3.1936,0;5.9414,-2.1935,0;8.5393,-7.1577,0;4.2093,-2.1935,0;8.0394,-4.5596,0;5.0754,-.6935,0;9.5393,-5.4257,0;4.5862,.6675,0;8.1734,-2.3276,0;8.0393,-6.2917,0;11.5357,-.5041,0;8.1967,1.7125,0;-.4337,.2487,0;-.4327,-1.2564,0;12.2882,-1.801,0;10.0363,-.5008,0;8.9492,.4156,0;6.6973,1.7158,0;.868,1.0079,0;.8677,-2.0037,0;11.5368,-3.1045,0;9.2831,-1.8032,0;8.1978,-.8879,0;5.944,.4134,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.8743,-3.3095,0;5.0083,-2.8095,0;5.1913,-3.4925,0;8.6062,-8.2737,0;9.4723,-7.7738,0;9.2892,-8.4568,0;9.6553,-7.0908,0;9.1553,-6.2247,0;9.8383,-6.4078,0;7.4232,-7.2247,0;7.9232,-8.0907,0;7.2402,-7.9077,0;9.1554,-4.6266,0;9.8384,-4.4437,0;6.8744,-1.5775,0;6.0084,-1.0775,0;7.0574,-2.2605,0;6.5574,-3.1266,0;8.7894,-3.2606,0;7.4234,-3.6266,0;4.2093,-2.6935,0;7.5394,-4.5596,0;4.4822,1.1565,0;7.9234,-1.8945,0;

Duplicates CHEMBL108960;CHEMBL320150

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108960.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108960.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108960.sdf

Formula	C₃₄H₄₂N₂O₅
MW	558.72
InChIKey	DMZUPOFDIRSBAO-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.89
logP	5.6787
PSA	107.89
MR	160.111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-197.39586
PM7_Total_Energy_ev	-6593.41299
PM7_Electronic_Energy_ev	-73657.92785
PM7_Dipole_Debye	3.75097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.422
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	545.86
PM7_COSMO_Volue_cubic_ang	717.37
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	9.422
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-4.728
PM7_Electronigativity_ev	4.728
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	2.3811231359181932
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxyindan-1-yl]amino]-4-methyl-5-oxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(CC(C(=O)NC2c3ccccc3CC2O)(C)Cc4ccccc4)O)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C[C@](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)(Cc1ccccc1)C)O)Cc1ccccc1
InChI	1/C34H42N2O5/c1-33(2,3)41-32(40)35-27(19-23-13-7-5-8-14-23)29(38)22-34(4,21-24-15-9-6-10-16-24)31(39)36-30-26-18-12-11-17-25(26)20-28(30)37/h5-18,27-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/f/h35-36H
InChI_3D	1S/C34H42N2O5/c1-33(2,3)41-32(40)35-27(19-23-13-7-5-8-14-23)29(38)22-34(4,21-24-15-9-6-10-16-24)31(39)36-30-26-18-12-11-17-25(26)20-28(30)37/h5-18,27-30,37-38H,19-22H2,1-4H3,(H,35,40)(H,36,39)/t27-,28+,29-,30-,34+/m0/s1
AuxInfo	1/1/N:25,26,27,24,1,2,5,6,7,8,3,4,11,12,13,14,9,10,28,21,29,30,17,18,15,16,31,23,32,22,19,20,34,33,36,35,39,40,37,38,41/E:(1,2,3)(7,8)(9,10)(13,14)(15,16)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s1;d2;s2;s3;s4;s5;d6;s7;d8;d9;d10s15;d11s12;d13s14;;;s15;s16;s21s22;;;;;s17;s18;;s28;s30s31;s19s24s29s30;s25s26s27;s19s22;s20s31;d19;d20;s23;s32;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s35;s36;s39;s40;/rC:11.2857,-.9371,0;7.9467,1.2795,0;;0,-1.0058,0;11.7882,-1.8017,0;10.2857,-.9342,0;8.4492,.4149,0;6.9467,1.2825,0;.868,.5079,0;.868,-1.5037,0;11.2856,-2.6722,0;9.7831,-1.8047,0;7.9466,-.4556,0;6.444,.4119,0;1.736,0,0;1.736,-1.0071,0;10.2804,-2.6781,0;6.9414,-.4615,0;5.0754,-1.6935,0;8.5393,-5.4257,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;5.4413,-3.0595,0;9.0392,-8.0238,0;9.4053,-6.6577,0;7.6732,-7.6577,0;9.4054,-4.1936,0;6.4414,-1.3275,0;6.8074,-2.6935,0;8.5394,-3.6936,0;7.6734,-3.1936,0;5.9414,-2.1935,0;8.5393,-7.1577,0;4.2093,-2.1935,0;8.0394,-4.5596,0;5.0754,-.6935,0;9.5393,-5.4257,0;4.5862,.6675,0;8.1734,-2.3276,0;8.0393,-6.2917,0;11.5357,-.5041,0;8.1967,1.7125,0;-.4337,.2487,0;-.4327,-1.2564,0;12.2882,-1.801,0;10.0363,-.5008,0;8.9492,.4156,0;6.6973,1.7158,0;.868,1.0079,0;.8677,-2.0037,0;11.5368,-3.1045,0;9.2831,-1.8032,0;8.1978,-.8879,0;5.944,.4134,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;5.8743,-3.3095,0;5.0083,-2.8095,0;5.1913,-3.4925,0;8.6062,-8.2737,0;9.4723,-7.7738,0;9.2892,-8.4568,0;9.6553,-7.0908,0;9.1553,-6.2247,0;9.8383,-6.4078,0;7.4232,-7.2247,0;7.9232,-8.0907,0;7.2402,-7.9077,0;9.1554,-4.6266,0;9.8384,-4.4437,0;6.8744,-1.5775,0;6.0084,-1.0775,0;7.0574,-2.2605,0;6.5574,-3.1266,0;8.7894,-3.2606,0;7.4234,-3.6266,0;4.2093,-2.6935,0;7.5394,-4.5596,0;4.4822,1.1565,0;7.9234,-1.8945,0;
Duplicates	CHEMBL108960;CHEMBL320150
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108960.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108960.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108960.sdf