CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106812 (7224)

Formula C₁₂H₂₂N₄O₄

MW 286.33

InChIKey KJSDQSHAQAOEGG-RRBWPDJLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.03

logP 0.5651

PSA 144.38

MR 71.6162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.9292

PM7_Total_Energy_ev -3699.55689

PM7_Electronic_Energy_ev -26189.96635

PM7_Dipole_Debye 5.15642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.826

PM7_LUMO_Energy_ev 0.616

PM7_COSMO_Area_square_ang 320.86

PM7_COSMO_Volue_cubic_ang 358.45

PM7_Electron_Affinity_ev -0.616

PM7_Ionization_Energy_ev 9.826

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -4.605

PM7_Electronigativity_ev 4.605

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 2.030839398582647

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]pentanediamide

SMILES C(=O)(C)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C

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

InChI 1/C12H22N4O4/c1-6(2)10(15-7(3)17)12(20)16-8(11(14)19)4-5-9(13)18/h6,8,10H,4-5H2,1-3H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)/f/h15-16H,13-14H2

InChI_3D 1S/C12H22N4O4/c1-6(2)10(15-7(3)17)12(20)16-8(11(14)19)4-5-9(13)18/h6,8,10H,4-5H2,1-3H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)/t8-,10-/m0/s1

AuxInfo 1/1/N:6,7,5,9,8,12,1,10,2,11,3,4,13,14,15,16,17,18,19,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s2;s8;s3s9;s4;s6s7s11;s2;s3;s1s11;s4s10;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;/rC:;-.232,6.3301,0;-2.5981,4.2321,0;-.866,2.2321,0;-.5,-.866,0;1.366,2.0981,0;1.7321,.7321,0;-.732,5.4641,0;-1.232,4.5981,0;-1.7321,3.7321,0;0,1.7321,0;.866,1.2321,0;.768,6.3301,0;-3.4641,3.7321,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-.732,7.1962,0;-2.5981,5.2321,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-1.1651,5.7141,0;-.299,5.2141,0;-1.6651,4.8481,0;-.799,4.3481,0;-1.9821,3.299,0;.25,2.1651,0;.616,.799,0;1.018,5.8971,0;1.018,6.7631,0;-3.4641,3.2321,0;-3.8971,3.9821,0;-1,.866,0;-.433,3.4821,0;

Duplicates CHEMBL106812

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106812.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106812.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106812.sdf

Formula	C₁₂H₂₂N₄O₄
MW	286.33
InChIKey	KJSDQSHAQAOEGG-RRBWPDJLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.03
logP	0.5651
PSA	144.38
MR	71.6162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.9292
PM7_Total_Energy_ev	-3699.55689
PM7_Electronic_Energy_ev	-26189.96635
PM7_Dipole_Debye	5.15642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.826
PM7_LUMO_Energy_ev	0.616
PM7_COSMO_Area_square_ang	320.86
PM7_COSMO_Volue_cubic_ang	358.45
PM7_Electron_Affinity_ev	-0.616
PM7_Ionization_Energy_ev	9.826
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-4.605
PM7_Electronigativity_ev	4.605
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	2.030839398582647
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]pentanediamide
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)N)CCC(=O)N)C(C)C
Canonical_SMILES	NC(=O)CC[C@@H](C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)C
InChI	1/C12H22N4O4/c1-6(2)10(15-7(3)17)12(20)16-8(11(14)19)4-5-9(13)18/h6,8,10H,4-5H2,1-3H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)/f/h15-16H,13-14H2
InChI_3D	1S/C12H22N4O4/c1-6(2)10(15-7(3)17)12(20)16-8(11(14)19)4-5-9(13)18/h6,8,10H,4-5H2,1-3H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)/t8-,10-/m0/s1
AuxInfo	1/1/N:6,7,5,9,8,12,1,10,2,11,3,4,13,14,15,16,17,18,19,20/E:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;;s2;s8;s3s9;s4;s6s7s11;s2;s3;s1s11;s4s10;d1;d2;d3;d4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s16;/rC:;-.232,6.3301,0;-2.5981,4.2321,0;-.866,2.2321,0;-.5,-.866,0;1.366,2.0981,0;1.7321,.7321,0;-.732,5.4641,0;-1.232,4.5981,0;-1.7321,3.7321,0;0,1.7321,0;.866,1.2321,0;.768,6.3301,0;-3.4641,3.7321,0;-.5,.866,0;-.866,3.2321,0;1,0,0;-.732,7.1962,0;-2.5981,5.2321,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.933,2.3481,0;1.799,1.8481,0;1.616,2.5311,0;1.9821,1.1651,0;1.4821,.299,0;2.1651,.4821,0;-1.1651,5.7141,0;-.299,5.2141,0;-1.6651,4.8481,0;-.799,4.3481,0;-1.9821,3.299,0;.25,2.1651,0;.616,.799,0;1.018,5.8971,0;1.018,6.7631,0;-3.4641,3.2321,0;-3.8971,3.9821,0;-1,.866,0;-.433,3.4821,0;
Duplicates	CHEMBL106812
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106812.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106812.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106812.sdf