CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101240 (1317)

Formula C₂₂H₄₀N₄O₇

MW 472.58

InChIKey SJQQLUSBNNZLDG-YKMMICOTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 72

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

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 1

XLogP3 0

XLogP 1.76

logP 2.5682

PSA 151.93

MR 122.71

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.25374

PM7_Total_Energy_ev -6057.85302

PM7_Electronic_Energy_ev -58491.18061

PM7_Dipole_Debye 3.58173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 479.64

PM7_COSMO_Volue_cubic_ang 626.87

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 10.132

PM7_Global_Hardness_ev 5.066

PM7_Global_Softness_ev 0.1973943939992104

PM7_Chemical_Potential_ev -4.719

PM7_Electronigativity_ev 4.719

PM7_Back_Donation_Energy_ev -1.2665

PM7_Electrophilicity_ev 2.1978840307935257

OPENEYE_Name ~{tert}-butyl 2-[[2-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-4-methyl-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetate

SMILES C(=O)(CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)NCC(=O)OC(C)(C)C

Canonical_SMILES O=C(CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)NCC(=O)OC(C)(C)C

InChI 1/C22H40N4O7/c1-13(2)10-15(26-20(31)33-22(7,8)9)19(30)25-14(3)18(29)24-11-16(27)23-12-17(28)32-21(4,5)6/h13-15H,10-12H2,1-9H3,(H,23,27)(H,24,29)(H,25,30)(H,26,31)/f/h23-26H

InChI_3D 1S/C22H40N4O7/c1-13(2)10-15(26-20(31)33-22(7,8)9)19(30)25-14(3)18(29)24-11-16(27)23-12-17(28)32-21(4,5)6/h13-15H,10-12H2,1-9H3,(H,23,27)(H,24,29)(H,25,30)(H,26,31)/t14-,15-/m0/s1

AuxInfo 1/1/N:7,8,6,9,10,11,12,13,14,17,15,16,20,18,19,1,4,2,3,5,21,22,24,23,25,26,27,30,28,29,31,32,33/E:(1,2)(4,5,6)(7,8,9)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s4;;s2s6;s3s17;s7s8s17;s9s10s11;s12s13s14;s2s15;s1s16;s3s18;s5s19;d1;d2;d3;d4;d5;s4s21;s5s22;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;/rC:;-.5,-2.5981,0;1.366,-4.0981,0;-2.5,.866,0;-.134,-5.9641,0;1.5,-2.5981,0;3.366,-6.0981,0;4.366,-5.0981,0;-5,1.7321,0;-4,.7321,0;-4,2.7321,0;-2.134,-7.6962,0;-2.5,-6.3301,0;-.7679,-7.3301,0;-.5,-.866,0;-1.5,.866,0;2.366,-5.0981,0;.5,-2.5981,0;1.366,-5.0981,0;3.366,-5.0981,0;-4,1.7321,0;-1.634,-6.8301,0;-1,-1.7321,0;-.5,.866,0;.5,-3.5981,0;.366,-5.0981,0;1,0,0;-1,-3.4641,0;2.2321,-3.5981,0;-3,0,0;.366,-6.8301,0;-3,1.7321,0;-1.134,-5.9641,0;1.5,-2.0981,0;1.5,-3.0981,0;2,-2.5981,0;2.866,-6.0981,0;3.866,-6.0981,0;3.366,-6.5981,0;4.366,-4.5981,0;4.366,-5.5981,0;4.866,-5.0981,0;-5,2.2321,0;-5,1.2321,0;-5.5,1.7321,0;-3.5,.7321,0;-4.5,.7321,0;-4,.2321,0;-3.5,2.7321,0;-4.5,2.7321,0;-4,3.2321,0;-2.567,-7.4462,0;-1.701,-7.9462,0;-2.384,-8.1292,0;-2.25,-5.8971,0;-2.75,-6.7631,0;-2.933,-6.0801,0;-1.0179,-7.7631,0;-.5179,-6.8971,0;-.3349,-7.5801,0;-.067,-1.116,0;-.933,-.616,0;-1.5,.366,0;-1.5,1.366,0;2.366,-4.5981,0;2.366,-5.5981,0;.5,-2.0981,0;1.366,-5.5981,0;3.366,-4.5981,0;-1.5,-1.7321,0;-.25,1.299,0;.067,-3.8481,0;.116,-4.6651,0;

Duplicates CHEMBL101240

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101240.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101240.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101240.sdf

Formula	C₂₂H₄₀N₄O₇
MW	472.58
InChIKey	SJQQLUSBNNZLDG-YKMMICOTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	72
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
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	1
XLogP3	0
XLogP	1.76
logP	2.5682
PSA	151.93
MR	122.71
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.25374
PM7_Total_Energy_ev	-6057.85302
PM7_Electronic_Energy_ev	-58491.18061
PM7_Dipole_Debye	3.58173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	479.64
PM7_COSMO_Volue_cubic_ang	626.87
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	10.132
PM7_Global_Hardness_ev	5.066
PM7_Global_Softness_ev	0.1973943939992104
PM7_Chemical_Potential_ev	-4.719
PM7_Electronigativity_ev	4.719
PM7_Back_Donation_Energy_ev	-1.2665
PM7_Electrophilicity_ev	2.1978840307935257
OPENEYE_Name	~{tert}-butyl 2-[[2-[[(2~{S})-2-[[(2~{S})-2-(~{tert}-butoxycarbonylamino)-4-methyl-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetate
SMILES	C(=O)(CNC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)NCC(=O)OC(C)(C)C
Canonical_SMILES	O=C(CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)NCC(=O)OC(C)(C)C
InChI	1/C22H40N4O7/c1-13(2)10-15(26-20(31)33-22(7,8)9)19(30)25-14(3)18(29)24-11-16(27)23-12-17(28)32-21(4,5)6/h13-15H,10-12H2,1-9H3,(H,23,27)(H,24,29)(H,25,30)(H,26,31)/f/h23-26H
InChI_3D	1S/C22H40N4O7/c1-13(2)10-15(26-20(31)33-22(7,8)9)19(30)25-14(3)18(29)24-11-16(27)23-12-17(28)32-21(4,5)6/h13-15H,10-12H2,1-9H3,(H,23,27)(H,24,29)(H,25,30)(H,26,31)/t14-,15-/m0/s1
AuxInfo	1/1/N:7,8,6,9,10,11,12,13,14,17,15,16,20,18,19,1,4,2,3,5,21,22,24,23,25,26,27,30,28,29,31,32,33/E:(1,2)(4,5,6)(7,8,9)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s4;;s2s6;s3s17;s7s8s17;s9s10s11;s12s13s14;s2s15;s1s16;s3s18;s5s19;d1;d2;d3;d4;d5;s4s21;s5s22;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s23;s24;s25;s26;/rC:;-.5,-2.5981,0;1.366,-4.0981,0;-2.5,.866,0;-.134,-5.9641,0;1.5,-2.5981,0;3.366,-6.0981,0;4.366,-5.0981,0;-5,1.7321,0;-4,.7321,0;-4,2.7321,0;-2.134,-7.6962,0;-2.5,-6.3301,0;-.7679,-7.3301,0;-.5,-.866,0;-1.5,.866,0;2.366,-5.0981,0;.5,-2.5981,0;1.366,-5.0981,0;3.366,-5.0981,0;-4,1.7321,0;-1.634,-6.8301,0;-1,-1.7321,0;-.5,.866,0;.5,-3.5981,0;.366,-5.0981,0;1,0,0;-1,-3.4641,0;2.2321,-3.5981,0;-3,0,0;.366,-6.8301,0;-3,1.7321,0;-1.134,-5.9641,0;1.5,-2.0981,0;1.5,-3.0981,0;2,-2.5981,0;2.866,-6.0981,0;3.866,-6.0981,0;3.366,-6.5981,0;4.366,-4.5981,0;4.366,-5.5981,0;4.866,-5.0981,0;-5,2.2321,0;-5,1.2321,0;-5.5,1.7321,0;-3.5,.7321,0;-4.5,.7321,0;-4,.2321,0;-3.5,2.7321,0;-4.5,2.7321,0;-4,3.2321,0;-2.567,-7.4462,0;-1.701,-7.9462,0;-2.384,-8.1292,0;-2.25,-5.8971,0;-2.75,-6.7631,0;-2.933,-6.0801,0;-1.0179,-7.7631,0;-.5179,-6.8971,0;-.3349,-7.5801,0;-.067,-1.116,0;-.933,-.616,0;-1.5,.366,0;-1.5,1.366,0;2.366,-4.5981,0;2.366,-5.5981,0;.5,-2.0981,0;1.366,-5.5981,0;3.366,-4.5981,0;-1.5,-1.7321,0;-.25,1.299,0;.067,-3.8481,0;.116,-4.6651,0;
Duplicates	CHEMBL101240
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101240.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101240.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101240.sdf