CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101066_p0 (1135)

Formula C₁₅H₂₈N₄O₅

MW 344.41

InChIKey GEXSGIPVYWYDQJ-CQIYTRNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP 0.533

PSA 139.62

MR 87.2165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.07111

PM7_Total_Energy_ev -4443.79542

PM7_Electronic_Energy_ev -35755.64168

PM7_Dipole_Debye 5.38389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 359.38

PM7_COSMO_Volue_cubic_ang 445.05

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 10.282

PM7_Global_Hardness_ev 5.141

PM7_Global_Softness_ev 0.19451468585878234

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.28525

PM7_Electrophilicity_ev 2.1603159891071777

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

SMILES C(=O)(CNC(=O)C(C)NC(=O)C(CC(C)C)N)NCC(=O)OCC

Canonical_SMILES CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)C

InChI 1/C15H28N4O5/c1-5-24-13(21)8-17-12(20)7-18-14(22)10(4)19-15(23)11(16)6-9(2)3/h9-11H,5-8,16H2,1-4H3,(H,17,20)(H,18,22)(H,19,23)/f/h17-19H

InChI_3D 1S/C15H28N4O5/c1-5-24-13(21)8-17-12(20)7-18-14(22)10(4)19-15(23)11(16)6-9(2)3/h9-11H,5-8,16H2,1-4H3,(H,17,20)(H,18,22)(H,19,23)/t10-,11-/m0/s1

AuxInfo 1/1/N:5,7,8,6,12,11,9,10,15,13,14,1,4,2,3,16,18,17,19,20,23,21,22,24/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s4;;s5;s2s6;s3s11;s7s8s11;s14;s2s9;s1s10;s3s13;d1;d2;d3;d4;s4s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s19;/rC:;-2,-1.7321,0;-3.366,-2.366,0;.5,2.5981,0;1,5.1962,0;-3,0,0;-1.2679,-4.7321,0;.0981,-4.366,0;-.5,-.866,0;0,1.7321,0;-1.634,-3.366,0;.5,4.3301,0;-2.5,-.866,0;-2.5,-2.866,0;-.7679,-3.866,0;-3,-3.7321,0;-1,-1.7321,0;-.5,.866,0;-3.366,-1.366,0;1,0,0;-2.5,-2.5981,0;-4.2321,-2.866,0;1.5,2.5981,0;0,3.4641,0;.567,5.4462,0;1.433,4.9462,0;1.25,5.6292,0;-3.433,-.25,0;-2.567,.25,0;-3.25,.433,0;-1.701,-4.4821,0;-.8349,-4.9821,0;-1.5179,-5.1651,0;-.1519,-4.799,0;.3481,-3.933,0;.5311,-4.616,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-1.884,-3.799,0;-1.384,-2.933,0;.933,4.0801,0;.067,4.5801,0;-2.067,-.616,0;-2.25,-2.433,0;-.5179,-3.433,0;-2.75,-4.1651,0;-3.5,-3.7321,0;-.75,-2.1651,0;-1,.866,0;-3.799,-1.116,0;

Duplicates CHEMBL101066_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p0.sdf

Formula	C₁₅H₂₈N₄O₅
MW	344.41
InChIKey	GEXSGIPVYWYDQJ-CQIYTRNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	0.533
PSA	139.62
MR	87.2165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.07111
PM7_Total_Energy_ev	-4443.79542
PM7_Electronic_Energy_ev	-35755.64168
PM7_Dipole_Debye	5.38389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	359.38
PM7_COSMO_Volue_cubic_ang	445.05
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	10.282
PM7_Global_Hardness_ev	5.141
PM7_Global_Softness_ev	0.19451468585878234
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.28525
PM7_Electrophilicity_ev	2.1603159891071777
OPENEYE_Name	ethyl 2-[[2-[[(2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]propanoyl]amino]acetyl]amino]acetate
SMILES	C(=O)(CNC(=O)C(C)NC(=O)C(CC(C)C)N)NCC(=O)OCC
Canonical_SMILES	CCOC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)C
InChI	1/C15H28N4O5/c1-5-24-13(21)8-17-12(20)7-18-14(22)10(4)19-15(23)11(16)6-9(2)3/h9-11H,5-8,16H2,1-4H3,(H,17,20)(H,18,22)(H,19,23)/f/h17-19H
InChI_3D	1S/C15H28N4O5/c1-5-24-13(21)8-17-12(20)7-18-14(22)10(4)19-15(23)11(16)6-9(2)3/h9-11H,5-8,16H2,1-4H3,(H,17,20)(H,18,22)(H,19,23)/t10-,11-/m0/s1
AuxInfo	1/1/N:5,7,8,6,12,11,9,10,15,13,14,1,4,2,3,16,18,17,19,20,23,21,22,24/E:(2,3)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s4;;s5;s2s6;s3s11;s7s8s11;s14;s2s9;s1s10;s3s13;d1;d2;d3;d4;s4s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s19;/rC:;-2,-1.7321,0;-3.366,-2.366,0;.5,2.5981,0;1,5.1962,0;-3,0,0;-1.2679,-4.7321,0;.0981,-4.366,0;-.5,-.866,0;0,1.7321,0;-1.634,-3.366,0;.5,4.3301,0;-2.5,-.866,0;-2.5,-2.866,0;-.7679,-3.866,0;-3,-3.7321,0;-1,-1.7321,0;-.5,.866,0;-3.366,-1.366,0;1,0,0;-2.5,-2.5981,0;-4.2321,-2.866,0;1.5,2.5981,0;0,3.4641,0;.567,5.4462,0;1.433,4.9462,0;1.25,5.6292,0;-3.433,-.25,0;-2.567,.25,0;-3.25,.433,0;-1.701,-4.4821,0;-.8349,-4.9821,0;-1.5179,-5.1651,0;-.1519,-4.799,0;.3481,-3.933,0;.5311,-4.616,0;-.933,-.616,0;-.067,-1.116,0;.433,1.4821,0;-.433,1.9821,0;-1.884,-3.799,0;-1.384,-2.933,0;.933,4.0801,0;.067,4.5801,0;-2.067,-.616,0;-2.25,-2.433,0;-.5179,-3.433,0;-2.75,-4.1651,0;-3.5,-3.7321,0;-.75,-2.1651,0;-1,.866,0;-3.799,-1.116,0;
Duplicates	CHEMBL101066_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101066_p0.sdf