CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108082 (8646)

Formula C₂₀H₂₇N₃O₇

MW 421.45

InChIKey YYQWNJQKDSNAES-MRLDKVGVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.7732

PSA 150.9

MR 106.35

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.09052

PM7_Total_Energy_ev -5448.14233

PM7_Electronic_Energy_ev -44893.5006

PM7_Dipole_Debye 3.57042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.887

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 438.15

PM7_COSMO_Volue_cubic_ang 512.95

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 9.887

PM7_Energy_Gap_ev 9.61

PM7_Global_Hardness_ev 4.805

PM7_Global_Softness_ev 0.2081165452653486

PM7_Chemical_Potential_ev -5.082

PM7_Electronigativity_ev 5.082

PM7_Back_Donation_Energy_ev -1.20125

PM7_Electrophilicity_ev 2.6874842872008324

OPENEYE_Name (3~{R})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxo-butanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC(=O)O)C)C(C)C

Canonical_SMILES O=C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C)CC(=O)O

InChI 1/C20H27N3O7/c1-12(2)17(23-20(29)30-11-14-7-5-4-6-8-14)19(28)21-13(3)18(27)22-15(10-24)9-16(25)26/h4-8,10,12-13,15,17H,9,11H2,1-3H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)/f/h21-23,25H

InChI_3D 1S/C20H27N3O7/c1-12(2)17(23-20(29)30-11-14-7-5-4-6-8-14)19(28)21-13(3)18(27)22-15(10-24)9-16(25)26/h4-8,10,12-13,15,17H,9,11H2,1-3H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)/t13-,15+,17-/m0/s1

AuxInfo 1/1/N:13,14,12,1,2,3,4,5,16,7,15,20,18,6,17,10,19,8,9,11,22,21,23,24,27,29,25,26,28,30/E:(1,2)(5,6)(7,8)(25,26)/F:13,14,12,1,2,3,4,5,16,7,15,20,18,6,17,10,19,8,9,11,22,21,23,24,29,27,25,26,28,30/E:(1,2)(5,6)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s10;s7s16;s8s12;s9;s13s14s19;s8s17;s9s18;s11s19;d7;d8;d9;d10;d11;s10;s11s15;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.6962,9.6085,0;-2.9641,7.6085,0;-2.0981,5.3764,0;-2.8301,10.8405,0;-.866,4.5104,0;-1.5981,7.9745,0;-3.9641,4.1444,0;-3.5981,2.7783,0;0,3.0104,0;-3.3301,9.9745,0;-3.8301,9.1085,0;-2.0981,7.1085,0;-2.5981,4.5104,0;-3.0981,3.6444,0;-2.9641,8.6085,0;-2.5981,6.2425,0;-1.7321,4.0104,0;-4.6962,10.6085,0;-3.8301,7.1085,0;-1.0981,5.3764,0;-3.3301,11.7066,0;-.866,5.5104,0;-1.8301,10.8405,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1292,9.3585,0;-1.1651,7.7245,0;-2.0311,8.2245,0;-1.3481,8.4075,0;-3.7141,4.5774,0;-4.2141,3.7114,0;-4.3971,4.3944,0;-3.1651,2.5283,0;-4.0311,3.0283,0;-3.8481,2.3453,0;-.5,3.0104,0;.5,3.0104,0;-3.7631,10.2245,0;-2.8971,9.7245,0;-4.0801,8.6755,0;-1.6651,6.8585,0;-3.0311,4.7604,0;-2.6651,3.3944,0;-2.5311,8.8585,0;-3.0981,6.2425,0;-1.7321,3.5104,0;-1.5801,11.2735,0;

Duplicates CHEMBL108082;CHEMBL320954

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108082.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108082.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108082.sdf

Formula	C₂₀H₂₇N₃O₇
MW	421.45
InChIKey	YYQWNJQKDSNAES-MRLDKVGVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.7732
PSA	150.9
MR	106.35
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.09052
PM7_Total_Energy_ev	-5448.14233
PM7_Electronic_Energy_ev	-44893.5006
PM7_Dipole_Debye	3.57042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.887
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	438.15
PM7_COSMO_Volue_cubic_ang	512.95
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	9.887
PM7_Energy_Gap_ev	9.61
PM7_Global_Hardness_ev	4.805
PM7_Global_Softness_ev	0.2081165452653486
PM7_Chemical_Potential_ev	-5.082
PM7_Electronigativity_ev	5.082
PM7_Back_Donation_Energy_ev	-1.20125
PM7_Electrophilicity_ev	2.6874842872008324
OPENEYE_Name	(3~{R})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]propanoyl]amino]-4-oxo-butanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C=O)CC(=O)O)C)C(C)C
Canonical_SMILES	O=C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)C)CC(=O)O
InChI	1/C20H27N3O7/c1-12(2)17(23-20(29)30-11-14-7-5-4-6-8-14)19(28)21-13(3)18(27)22-15(10-24)9-16(25)26/h4-8,10,12-13,15,17H,9,11H2,1-3H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)/f/h21-23,25H
InChI_3D	1S/C20H27N3O7/c1-12(2)17(23-20(29)30-11-14-7-5-4-6-8-14)19(28)21-13(3)18(27)22-15(10-24)9-16(25)26/h4-8,10,12-13,15,17H,9,11H2,1-3H3,(H,21,28)(H,22,27)(H,23,29)(H,25,26)/t13-,15+,17-/m0/s1
AuxInfo	1/1/N:13,14,12,1,2,3,4,5,16,7,15,20,18,6,17,10,19,8,9,11,22,21,23,24,27,29,25,26,28,30/E:(1,2)(5,6)(7,8)(25,26)/F:13,14,12,1,2,3,4,5,16,7,15,20,18,6,17,10,19,8,9,11,22,21,23,24,29,27,25,26,28,30/E:(1,2)(5,6)(7,8)/rA:57cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;s6;s10;s7s16;s8s12;s9;s13s14s19;s8s17;s9s18;s11s19;d7;d8;d9;d10;d11;s10;s11s15;s1;s2;s3;s4;s5;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.6962,9.6085,0;-2.9641,7.6085,0;-2.0981,5.3764,0;-2.8301,10.8405,0;-.866,4.5104,0;-1.5981,7.9745,0;-3.9641,4.1444,0;-3.5981,2.7783,0;0,3.0104,0;-3.3301,9.9745,0;-3.8301,9.1085,0;-2.0981,7.1085,0;-2.5981,4.5104,0;-3.0981,3.6444,0;-2.9641,8.6085,0;-2.5981,6.2425,0;-1.7321,4.0104,0;-4.6962,10.6085,0;-3.8301,7.1085,0;-1.0981,5.3764,0;-3.3301,11.7066,0;-.866,5.5104,0;-1.8301,10.8405,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1292,9.3585,0;-1.1651,7.7245,0;-2.0311,8.2245,0;-1.3481,8.4075,0;-3.7141,4.5774,0;-4.2141,3.7114,0;-4.3971,4.3944,0;-3.1651,2.5283,0;-4.0311,3.0283,0;-3.8481,2.3453,0;-.5,3.0104,0;.5,3.0104,0;-3.7631,10.2245,0;-2.8971,9.7245,0;-4.0801,8.6755,0;-1.6651,6.8585,0;-3.0311,4.7604,0;-2.6651,3.3944,0;-2.5311,8.8585,0;-3.0981,6.2425,0;-1.7321,3.5104,0;-1.5801,11.2735,0;
Duplicates	CHEMBL108082;CHEMBL320954
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108082.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108082.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108082.sdf