CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108807_s0 (9438)

Formula C₂₈H₄₇N₅O₇

MW 565.71

InChIKey WCZMIHAGTDDXBQ-MMUUCWGANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.97

logP 3.3888

PSA 158.33

MR 151.368

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.71257

PM7_Total_Energy_ev -7073.21655

PM7_Electronic_Energy_ev -76323.76427

PM7_Dipole_Debye 5.62222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev 0.371

PM7_COSMO_Area_square_ang 572.94

PM7_COSMO_Volue_cubic_ang 737.97

PM7_Electron_Affinity_ev -0.371

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 9.734

PM7_Global_Hardness_ev 4.867

PM7_Global_Softness_ev 0.20546537908362442

PM7_Chemical_Potential_ev -4.496

PM7_Electronigativity_ev 4.496

PM7_Back_Donation_Energy_ev -1.21675

PM7_Electrophilicity_ev 2.0766402301212246

OPENEYE_Name methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-1-benzyl-2-hydroxy-3-[isobutyl-[[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]amino]propyl]carbamoyl]-2-methyl-propyl]carbamate

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

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

InChI 1/C28H47N5O7/c1-17(2)15-33(32-26(36)24(19(5)6)31-28(38)40-8)16-22(34)21(14-20-12-10-9-11-13-20)29-25(35)23(18(3)4)30-27(37)39-7/h9-13,17-19,21-24,34H,14-16H2,1-8H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/f/h29-32H

InChI_3D 1S/C28H47N5O7/c1-17(2)15-33(32-26(36)24(19(5)6)31-28(38)40-8)16-22(34)21(14-20-12-10-9-11-13-20)29-25(35)23(18(3)4)30-27(37)39-7/h9-13,17-19,21-24,34H,14-16H2,1-8H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t21-,22-,23-,24-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,5,19,20,21,24,25,26,6,27,28,22,23,7,8,9,10,29,31,32,30,33,38,34,35,36,37,39,40/E:(1,2)(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s6;;;s7;s8;s11s12s20;s13s14s22;s15s16s23;s19;s21s27;s7s27;s8;s9s22;s10s23;s20s21s30;d7;d8;d9;d10;s28;s9s17;s10s18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.1444,0;.866,8.5104,0;3.366,1.6444,0;3.232,8.1444,0;-2.5981,8.5104,0;-2.2321,7.1444,0;3.5,4.1444,0;4.5,3.1444,0;2.0981,10.3764,0;3.4641,10.0104,0;4.2321,.1444,0;4.732,7.2784,0;0,3.0104,0;-.866,7.5104,0;0,6.0104,0;2.5,3.1444,0;1.732,9.0104,0;-1.7321,8.0104,0;3.5,3.1444,0;2.5981,9.5104,0;0,4.0104,0;0,5.0104,0;1,4.0104,0;.866,7.5104,0;2.5,2.1444,0;2.232,8.1444,0;0,7.0104,0;1,2.2783,0;0,9.0104,0;4.2321,2.1444,0;3.732,9.0104,0;-1,5.0104,0;3.366,.6444,0;3.732,7.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,8.0774,0;-2.3481,8.9434,0;-3.0311,8.7604,0;-2.6651,7.3944,0;-1.799,6.8944,0;-2.4821,6.7114,0;3,4.1444,0;4,4.1444,0;3.5,4.6444,0;4.5,3.6444,0;4.5,2.6444,0;5,3.1444,0;1.6651,10.1264,0;2.5311,10.6264,0;1.8481,10.8094,0;3.2141,10.4434,0;3.7141,9.5774,0;3.8971,10.2604,0;3.9821,-.2886,0;4.4821,.5774,0;4.6651,-.1056,0;4.732,6.7784,0;4.732,7.7784,0;5.232,7.2784,0;.5,3.0104,0;-.5,3.0104,0;-1.116,7.0774,0;-.616,7.9434,0;.5,6.0104,0;-.5,6.0104,0;2.5,3.6444,0;1.482,9.4434,0;-1.4821,8.4434,0;3.5,2.6444,0;2.8481,9.0774,0;-.5,4.0104,0;.5,5.0104,0;1.25,4.4434,0;1.299,7.2604,0;2.067,1.8944,0;1.982,7.7114,0;-1.25,5.4434,0;

Duplicates CHEMBL108807_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108807_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108807_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108807_s0.sdf

Formula	C₂₈H₄₇N₅O₇
MW	565.71
InChIKey	WCZMIHAGTDDXBQ-MMUUCWGANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.97
logP	3.3888
PSA	158.33
MR	151.368
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.71257
PM7_Total_Energy_ev	-7073.21655
PM7_Electronic_Energy_ev	-76323.76427
PM7_Dipole_Debye	5.62222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	0.371
PM7_COSMO_Area_square_ang	572.94
PM7_COSMO_Volue_cubic_ang	737.97
PM7_Electron_Affinity_ev	-0.371
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	9.734
PM7_Global_Hardness_ev	4.867
PM7_Global_Softness_ev	0.20546537908362442
PM7_Chemical_Potential_ev	-4.496
PM7_Electronigativity_ev	4.496
PM7_Back_Donation_Energy_ev	-1.21675
PM7_Electrophilicity_ev	2.0766402301212246
OPENEYE_Name	methyl ~{N}-[(1~{S})-1-[[(1~{S},2~{S})-1-benzyl-2-hydroxy-3-[isobutyl-[[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]amino]propyl]carbamoyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)NC(=O)C(C(C)C)NC(=O)OC)O)NC(=O)C(C(C)C)NC(=O)OC
Canonical_SMILES	COC(=O)N[C@H](C(=O)NN(C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)OC)Cc1ccccc1)O)CC(C)C)C(C)C
InChI	1/C28H47N5O7/c1-17(2)15-33(32-26(36)24(19(5)6)31-28(38)40-8)16-22(34)21(14-20-12-10-9-11-13-20)29-25(35)23(18(3)4)30-27(37)39-7/h9-13,17-19,21-24,34H,14-16H2,1-8H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/f/h29-32H
InChI_3D	1S/C28H47N5O7/c1-17(2)15-33(32-26(36)24(19(5)6)31-28(38)40-8)16-22(34)21(14-20-12-10-9-11-13-20)29-25(35)23(18(3)4)30-27(37)39-7/h9-13,17-19,21-24,34H,14-16H2,1-8H3,(H,29,35)(H,30,37)(H,31,38)(H,32,36)/t21-,22-,23-,24-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,1,2,3,4,5,19,20,21,24,25,26,6,27,28,22,23,7,8,9,10,29,31,32,30,33,38,34,35,36,37,39,40/E:(1,2)(3,4)(5,6)(10,11)(12,13)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;;;s6;;;s7;s8;s11s12s20;s13s14s22;s15s16s23;s19;s21s27;s7s27;s8;s9s22;s10s23;s20s21s30;d7;d8;d9;d10;s28;s9s17;s10s18;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s38;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.5,3.1444,0;.866,8.5104,0;3.366,1.6444,0;3.232,8.1444,0;-2.5981,8.5104,0;-2.2321,7.1444,0;3.5,4.1444,0;4.5,3.1444,0;2.0981,10.3764,0;3.4641,10.0104,0;4.2321,.1444,0;4.732,7.2784,0;0,3.0104,0;-.866,7.5104,0;0,6.0104,0;2.5,3.1444,0;1.732,9.0104,0;-1.7321,8.0104,0;3.5,3.1444,0;2.5981,9.5104,0;0,4.0104,0;0,5.0104,0;1,4.0104,0;.866,7.5104,0;2.5,2.1444,0;2.232,8.1444,0;0,7.0104,0;1,2.2783,0;0,9.0104,0;4.2321,2.1444,0;3.732,9.0104,0;-1,5.0104,0;3.366,.6444,0;3.732,7.2783,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.8481,8.0774,0;-2.3481,8.9434,0;-3.0311,8.7604,0;-2.6651,7.3944,0;-1.799,6.8944,0;-2.4821,6.7114,0;3,4.1444,0;4,4.1444,0;3.5,4.6444,0;4.5,3.6444,0;4.5,2.6444,0;5,3.1444,0;1.6651,10.1264,0;2.5311,10.6264,0;1.8481,10.8094,0;3.2141,10.4434,0;3.7141,9.5774,0;3.8971,10.2604,0;3.9821,-.2886,0;4.4821,.5774,0;4.6651,-.1056,0;4.732,6.7784,0;4.732,7.7784,0;5.232,7.2784,0;.5,3.0104,0;-.5,3.0104,0;-1.116,7.0774,0;-.616,7.9434,0;.5,6.0104,0;-.5,6.0104,0;2.5,3.6444,0;1.482,9.4434,0;-1.4821,8.4434,0;3.5,2.6444,0;2.8481,9.0774,0;-.5,4.0104,0;.5,5.0104,0;1.25,4.4434,0;1.299,7.2604,0;2.067,1.8944,0;1.982,7.7114,0;-1.25,5.4434,0;
Duplicates	CHEMBL108807_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108807_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108807_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108807_s0.sdf