CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105130 (5332)

Formula C₃₆H₅₄N₄O₇

MW 654.85

InChIKey WRXCRVWEQSXNRB-LHJOIZJHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 102

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 5.37

logP 5.9864

PSA 146.3

MR 182.705

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -332.23359

PM7_Total_Energy_ev -7965.40353

PM7_Electronic_Energy_ev -95751.33024

PM7_Dipole_Debye 4.40871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev 0.224

PM7_COSMO_Area_square_ang 660.68

PM7_COSMO_Volue_cubic_ang 865.57

PM7_Electron_Affinity_ev -0.224

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -4.3615

PM7_Electronigativity_ev 4.3615

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 2.074221159088431

OPENEYE_Name methyl (2~{R})-2-[[(2~{R})-2-[[benzyl-[(2~{R},3~{R})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]carbamoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoate

SMILES c1ccc(cc1)CC(C(CN(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)CC(C)C)Cc2ccccc2)O)NC(=O)OC(C)(C)C

Canonical_SMILES COC(=O)[C@H](NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@H]([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)CC(C)C)CC(C)C

InChI 1/C36H54N4O7/c1-24(2)19-29(32(42)37-30(20-25(3)4)33(43)46-8)38-34(44)40(22-27-17-13-10-14-18-27)23-31(41)28(21-26-15-11-9-12-16-26)39-35(45)47-36(5,6)7/h9-18,24-25,28-31,41H,19-23H2,1-8H3,(H,37,42)(H,38,44)(H,39,45)/f/h37-39H

InChI_3D 1S/C36H54N4O7/c1-24(2)19-29(32(42)37-30(20-25(3)4)33(43)46-8)38-34(44)40(22-27-17-13-10-14-18-27)23-31(41)28(21-26-15-11-9-12-16-26)39-35(45)47-36(5,6)7/h9-18,24-25,28-31,41H,19-23H2,1-8H3,(H,37,42)(H,38,44)(H,39,45)/t28-,29-,30-,31-/m1/s1

AuxInfo 1/1/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,27,28,25,26,29,32,33,11,12,34,30,31,35,13,14,15,16,36,37,38,39,40,45,41,42,43,44,46,47/E:(1,2)(3,4)(5,6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;s11;s12;;;;s13s27;s14s28;s17s18s27;s19s20s28;s25;s29s34;s21s22s23;s13s31;s15s30;s16s34;s15s26s29;d13;d14;d15;d16;s35;s14s24;s16s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s37;s38;s39;s45;/rC:;-3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;-3.476,8.0156,0;-2.6085,9.5181,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6055,7.513,0;-1.738,9.0155,0;0,2.0104,0;-1.7321,8.0104,0;1.232,9.8764,0;2.732,11.7425,0;.866,7.5104,0;1.5,4.8764,0;3.5981,7.7783,0;3.232,6.4123,0;4.732,9.7425,0;5.732,10.7425,0;3.5,3.1444,0;3.866,4.5104,0;2.134,3.5104,0;1.866,13.2425,0;0,3.0104,0;-.866,7.5104,0;2.232,8.1444,0;3.732,10.7425,0;0,6.0104,0;1.732,9.0104,0;2.732,10.7425,0;2.732,7.2783,0;4.732,10.7425,0;0,4.0104,0;0,5.0104,0;3,4.0104,0;1.732,10.7425,0;.866,8.5104,0;1,4.0104,0;0,7.0104,0;.232,9.8764,0;3.5981,12.2425,0;1.732,7.0104,0;1,5.7425,0;-1,5.0104,0;1.866,12.2425,0;2.5,4.8764,0;0,-.5,0;-3.9061,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9094,7.7662,0;-2.6092,10.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.607,7.013,0;-1.3057,9.2668,0;3.8481,7.3453,0;3.3481,8.2114,0;4.0311,8.0283,0;3.6651,6.6623,0;2.799,6.1623,0;3.482,5.9793,0;4.232,9.7425,0;5.232,9.7425,0;4.732,9.2425,0;5.732,10.2425,0;5.732,11.2425,0;6.232,10.7425,0;3.067,2.8944,0;3.933,3.3944,0;3.75,2.7114,0;3.616,4.9434,0;4.116,4.0774,0;4.299,4.7604,0;1.884,3.9434,0;2.384,3.0774,0;1.701,3.2604,0;1.366,13.2425,0;2.366,13.2425,0;1.866,13.7425,0;-.5,3.0104,0;.5,3.0104,0;-1.116,7.0774,0;-.616,7.9434,0;2.6651,8.3944,0;1.799,7.8944,0;3.732,10.2425,0;3.732,11.2425,0;.5,6.0104,0;-.5,6.0104,0;2.1651,9.2604,0;2.732,10.2425,0;2.299,7.0283,0;4.732,11.2425,0;-.5,4.0104,0;.5,5.0104,0;1.482,11.1755,0;.433,8.7604,0;1.25,3.5774,0;-1.25,4.5774,0;

Duplicates CHEMBL105130;CHEMBL177228;CHEMBL1169550

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105130.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105130.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105130.sdf

Formula	C₃₆H₅₄N₄O₇
MW	654.85
InChIKey	WRXCRVWEQSXNRB-LHJOIZJHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	102
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	5.37
logP	5.9864
PSA	146.3
MR	182.705
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-332.23359
PM7_Total_Energy_ev	-7965.40353
PM7_Electronic_Energy_ev	-95751.33024
PM7_Dipole_Debye	4.40871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	0.224
PM7_COSMO_Area_square_ang	660.68
PM7_COSMO_Volue_cubic_ang	865.57
PM7_Electron_Affinity_ev	-0.224
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-4.3615
PM7_Electronigativity_ev	4.3615
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	2.074221159088431
OPENEYE_Name	methyl (2~{R})-2-[[(2~{R})-2-[[benzyl-[(2~{R},3~{R})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]carbamoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoate
SMILES	c1ccc(cc1)CC(C(CN(C(=O)NC(C(=O)NC(C(=O)OC)CC(C)C)CC(C)C)Cc2ccccc2)O)NC(=O)OC(C)(C)C
Canonical_SMILES	COC(=O)[C@H](NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@H]([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)CC(C)C)CC(C)C
InChI	1/C36H54N4O7/c1-24(2)19-29(32(42)37-30(20-25(3)4)33(43)46-8)38-34(44)40(22-27-17-13-10-14-18-27)23-31(41)28(21-26-15-11-9-12-16-26)39-35(45)47-36(5,6)7/h9-18,24-25,28-31,41H,19-23H2,1-8H3,(H,37,42)(H,38,44)(H,39,45)/f/h37-39H
InChI_3D	1S/C36H54N4O7/c1-24(2)19-29(32(42)37-30(20-25(3)4)33(43)46-8)38-34(44)40(22-27-17-13-10-14-18-27)23-31(41)28(21-26-15-11-9-12-16-26)39-35(45)47-36(5,6)7/h9-18,24-25,28-31,41H,19-23H2,1-8H3,(H,37,42)(H,38,44)(H,39,45)/t28-,29-,30-,31-/m1/s1
AuxInfo	1/1/N:17,18,19,20,21,22,23,24,1,2,3,4,5,6,7,8,9,10,27,28,25,26,29,32,33,11,12,34,30,31,35,13,14,15,16,36,37,38,39,40,45,41,42,43,44,46,47/E:(1,2)(3,4)(5,6,7)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;;s11;s12;;;;s13s27;s14s28;s17s18s27;s19s20s28;s25;s29s34;s21s22s23;s13s31;s15s30;s16s34;s15s26s29;d13;d14;d15;d16;s35;s14s24;s16s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;s35;s37;s38;s39;s45;/rC:;-3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;-3.476,8.0156,0;-2.6085,9.5181,0;-.8675,1.5027,0;.8675,1.5027,0;-2.6055,7.513,0;-1.738,9.0155,0;0,2.0104,0;-1.7321,8.0104,0;1.232,9.8764,0;2.732,11.7425,0;.866,7.5104,0;1.5,4.8764,0;3.5981,7.7783,0;3.232,6.4123,0;4.732,9.7425,0;5.732,10.7425,0;3.5,3.1444,0;3.866,4.5104,0;2.134,3.5104,0;1.866,13.2425,0;0,3.0104,0;-.866,7.5104,0;2.232,8.1444,0;3.732,10.7425,0;0,6.0104,0;1.732,9.0104,0;2.732,10.7425,0;2.732,7.2783,0;4.732,10.7425,0;0,4.0104,0;0,5.0104,0;3,4.0104,0;1.732,10.7425,0;.866,8.5104,0;1,4.0104,0;0,7.0104,0;.232,9.8764,0;3.5981,12.2425,0;1.732,7.0104,0;1,5.7425,0;-1,5.0104,0;1.866,12.2425,0;2.5,4.8764,0;0,-.5,0;-3.9061,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-3.9094,7.7662,0;-2.6092,10.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.607,7.013,0;-1.3057,9.2668,0;3.8481,7.3453,0;3.3481,8.2114,0;4.0311,8.0283,0;3.6651,6.6623,0;2.799,6.1623,0;3.482,5.9793,0;4.232,9.7425,0;5.232,9.7425,0;4.732,9.2425,0;5.732,10.2425,0;5.732,11.2425,0;6.232,10.7425,0;3.067,2.8944,0;3.933,3.3944,0;3.75,2.7114,0;3.616,4.9434,0;4.116,4.0774,0;4.299,4.7604,0;1.884,3.9434,0;2.384,3.0774,0;1.701,3.2604,0;1.366,13.2425,0;2.366,13.2425,0;1.866,13.7425,0;-.5,3.0104,0;.5,3.0104,0;-1.116,7.0774,0;-.616,7.9434,0;2.6651,8.3944,0;1.799,7.8944,0;3.732,10.2425,0;3.732,11.2425,0;.5,6.0104,0;-.5,6.0104,0;2.1651,9.2604,0;2.732,10.2425,0;2.299,7.0283,0;4.732,11.2425,0;-.5,4.0104,0;.5,5.0104,0;1.482,11.1755,0;.433,8.7604,0;1.25,3.5774,0;-1.25,4.5774,0;
Duplicates	CHEMBL105130;CHEMBL177228;CHEMBL1169550
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105130.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105130.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105130.sdf