CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190632_p0 (2532878)

Formula C₃₃H₄₇N₃O₄

MW 549.75

InChIKey XFWLJDGSUGYPGN-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.47

logP 6.454

PSA 91.76

MR 163.461

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.87834

PM7_Total_Energy_ev -6428.86133

PM7_Electronic_Energy_ev -73991.82597

PM7_Dipole_Debye 4.44228

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 527.63

PM7_COSMO_Volue_cubic_ang 722.4

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.4588741375410024

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S})-3-~{tert}-butyl-4-[(5-~{tert}-butyl-2-methoxy-3-pyridyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenyl-pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)C2C(C(C(N2C(=O)C3CCCCC3)C(=O)O)C(C)(C)C)NCc4cc(cnc4OC)C(C)(C)C

Canonical_SMILES COc1ncc(cc1CN[C@@H]1[C@H](c2ccccc2)N([C@@H]([C@H]1C(C)(C)C)C(=O)O)C(=O)C1CCCCC1)C(C)(C)C

InChI 1/C33H47N3O4/c1-32(2,3)24-18-23(29(40-7)35-20-24)19-34-26-25(33(4,5)6)28(31(38)39)36(27(26)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,25-28,34H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/f/h38H

InChI_3D 1S/C33H47N3O4/c1-32(2,3)24-18-23(29(40-7)35-20-24)19-34-26-25(33(4,5)6)28(31(38)39)36(27(26)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,25-28,34H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/t25-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,29,30,1,14,2,3,15,16,4,5,17,18,6,31,7,8,20,10,9,22,23,19,21,11,12,13,32,33,36,34,35,37,38,39,40/E:(1,2,3)(4,5,6)(10,11)(12,13)(14,15)(16,17)(38,39)/F:24,25,26,27,28,29,30,1,14,2,3,15,16,4,5,17,18,6,31,7,8,20,10,9,22,23,19,21,11,12,13,32,33,36,34,35,37,39,38,40/E:(1,2,3)(4,5,6)(10,11)(12,13)(14,15)(16,17)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;;;;s14;s14;s15;s16;s8;s12s17s18;s13;s21;s19s22;;;;;;;;s10;s9s24s25s26;s22s27s28s29;d7s11;s12s19s21;s23s31;d12;d13;s13;s11s30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;s39;/rC:7.1056,-1.6023,0;6.3657,-.9296,0;6.8986,-2.5807,0;5.4091,-1.2383,0;5.9419,-2.8894,0;;-.8675,1.5027,0;5.1924,-2.2198,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;6.3569,-3.8174,0;2.867,-5.5235,0;8.5922,-6.554,0;8.6326,-5.5548,0;7.7093,-7.0238,0;7.7815,-5.0199,0;6.8583,-6.4889,0;4.2407,-2.5269,0;6.89,-5.4842,0;3.8991,-4.1103,0;3.0333,-3.6099,0;3.2445,-2.631,0;-2.2341,.8615,0;-1.2315,-.8691,0;-2.5981,-.505,0;1.6812,-2.1151,0;1.0591,-4.0159,0;.4198,-2.7544,0;1.7379,3.0001,0;2.3818,-.3797,0;-1.7328,-.0038,0;1.3702,-3.0655,0;0,2.0104,0;4.6468,-3.4457,0;3.2471,-.881,0;7.0294,-3.0774,0;1.8727,-5.4165,0;3.2715,-6.4381,0;1.735,2.0001,0;7.5814,-1.4488,0;6.4714,-.4409,0;7.27,-2.9155,0;5.0392,-.9019,0;5.8385,-3.3786,0;0,-.5,0;-1.3012,1.7514,0;8.7459,-7.0298,0;9.0875,-6.4862,0;9.1212,-5.661,0;8.8216,-5.0919,0;7.3741,-7.3948,0;8.0169,-7.418,0;8.1178,-4.6499,0;7.4763,-4.6239,0;6.3691,-6.3856,0;6.6707,-6.9523,0;4.1374,-2.0377,0;6.3949,-5.5535,0;4.2691,-4.4465,0;2.8293,-4.0664,0;2.7474,-2.5776,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.0307,-.7556,0;2.1564,-2.2707,0;1.2061,-1.9596,0;1.8368,-1.6399,0;.5839,-3.8603,0;1.5342,-4.1714,0;.9035,-4.4911,0;.2642,-3.2296,0;.5753,-2.2792,0;-.0554,-2.5989,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1311,-.8123,0;2.6324,.053,0;3.6804,-.6316,0;2.9766,-6.8418,0;

Duplicates CHEMBL5190632_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p0.sdf

Formula	C₃₃H₄₇N₃O₄
MW	549.75
InChIKey	XFWLJDGSUGYPGN-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.47
logP	6.454
PSA	91.76
MR	163.461
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.87834
PM7_Total_Energy_ev	-6428.86133
PM7_Electronic_Energy_ev	-73991.82597
PM7_Dipole_Debye	4.44228
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	527.63
PM7_COSMO_Volue_cubic_ang	722.4
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.4588741375410024
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-3-~{tert}-butyl-4-[(5-~{tert}-butyl-2-methoxy-3-pyridyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenyl-pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)C2C(C(C(N2C(=O)C3CCCCC3)C(=O)O)C(C)(C)C)NCc4cc(cnc4OC)C(C)(C)C
Canonical_SMILES	COc1ncc(cc1CN[C@@H]1[C@H](c2ccccc2)N([C@@H]([C@H]1C(C)(C)C)C(=O)O)C(=O)C1CCCCC1)C(C)(C)C
InChI	1/C33H47N3O4/c1-32(2,3)24-18-23(29(40-7)35-20-24)19-34-26-25(33(4,5)6)28(31(38)39)36(27(26)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,25-28,34H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/f/h38H
InChI_3D	1S/C33H47N3O4/c1-32(2,3)24-18-23(29(40-7)35-20-24)19-34-26-25(33(4,5)6)28(31(38)39)36(27(26)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,25-28,34H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/t25-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,29,30,1,14,2,3,15,16,4,5,17,18,6,31,7,8,20,10,9,22,23,19,21,11,12,13,32,33,36,34,35,37,38,39,40/E:(1,2,3)(4,5,6)(10,11)(12,13)(14,15)(16,17)(38,39)/F:24,25,26,27,28,29,30,1,14,2,3,15,16,4,5,17,18,6,31,7,8,20,10,9,22,23,19,21,11,12,13,32,33,36,34,35,37,39,38,40/E:(1,2,3)(4,5,6)(10,11)(12,13)(14,15)(16,17)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;;;;s14;s14;s15;s16;s8;s12s17s18;s13;s21;s19s22;;;;;;;;s10;s9s24s25s26;s22s27s28s29;d7s11;s12s19s21;s23s31;d12;d13;s13;s11s30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;s39;/rC:7.1056,-1.6023,0;6.3657,-.9296,0;6.8986,-2.5807,0;5.4091,-1.2383,0;5.9419,-2.8894,0;;-.8675,1.5027,0;5.1924,-2.2198,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;6.3569,-3.8174,0;2.867,-5.5235,0;8.5922,-6.554,0;8.6326,-5.5548,0;7.7093,-7.0238,0;7.7815,-5.0199,0;6.8583,-6.4889,0;4.2407,-2.5269,0;6.89,-5.4842,0;3.8991,-4.1103,0;3.0333,-3.6099,0;3.2445,-2.631,0;-2.2341,.8615,0;-1.2315,-.8691,0;-2.5981,-.505,0;1.6812,-2.1151,0;1.0591,-4.0159,0;.4198,-2.7544,0;1.7379,3.0001,0;2.3818,-.3797,0;-1.7328,-.0038,0;1.3702,-3.0655,0;0,2.0104,0;4.6468,-3.4457,0;3.2471,-.881,0;7.0294,-3.0774,0;1.8727,-5.4165,0;3.2715,-6.4381,0;1.735,2.0001,0;7.5814,-1.4488,0;6.4714,-.4409,0;7.27,-2.9155,0;5.0392,-.9019,0;5.8385,-3.3786,0;0,-.5,0;-1.3012,1.7514,0;8.7459,-7.0298,0;9.0875,-6.4862,0;9.1212,-5.661,0;8.8216,-5.0919,0;7.3741,-7.3948,0;8.0169,-7.418,0;8.1178,-4.6499,0;7.4763,-4.6239,0;6.3691,-6.3856,0;6.6707,-6.9523,0;4.1374,-2.0377,0;6.3949,-5.5535,0;4.2691,-4.4465,0;2.8293,-4.0664,0;2.7474,-2.5776,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.0307,-.7556,0;2.1564,-2.2707,0;1.2061,-1.9596,0;1.8368,-1.6399,0;.5839,-3.8603,0;1.5342,-4.1714,0;.9035,-4.4911,0;.2642,-3.2296,0;.5753,-2.2792,0;-.0554,-2.5989,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1311,-.8123,0;2.6324,.053,0;3.6804,-.6316,0;2.9766,-6.8418,0;
Duplicates	CHEMBL5190632_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p0.sdf