CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106968 (7401)

Formula C₁₀H₁₉N₃O₄

MW 245.28

InChIKey MFHHGNNUNGZUAV-JZMXOKCUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 35

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.51

logP -0.4084

PSA 121.52

MR 60.2566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.51913

PM7_Total_Energy_ev -3226.37017

PM7_Electronic_Energy_ev -21302.12257

PM7_Dipole_Debye 7.16628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.56

PM7_LUMO_Energy_ev 0.62

PM7_COSMO_Area_square_ang 272.85

PM7_COSMO_Volue_cubic_ang 303.24

PM7_Electron_Affinity_ev -0.62

PM7_Ionization_Energy_ev 9.56

PM7_Energy_Gap_ev 10.18

PM7_Global_Hardness_ev 5.09

PM7_Global_Softness_ev 0.19646365422396855

PM7_Chemical_Potential_ev -4.47

PM7_Electronigativity_ev 4.47

PM7_Back_Donation_Energy_ev -1.2725

PM7_Electrophilicity_ev 1.9627603143418468

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-3-methyl-butanamide

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

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

InChI 1/C10H19N3O4/c1-5(2)8(9(11)16)13-10(17)7(4-14)12-6(3)15/h5,7-8,14H,4H2,1-3H3,(H2,11,16)(H,12,15)(H,13,17)/f/h12-13H,11H2

InChI_3D 1S/C10H19N3O4/c1-5(2)8(9(11)16)13-10(17)7(4-14)12-6(3)15/h5,7-8,14H,4H2,1-3H3,(H2,11,16)(H,12,15)(H,13,17)/t7-,8-/m0/s1

AuxInfo 1/1/N:5,6,4,7,10,1,9,8,2,3,11,12,13,17,14,15,16/E:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;s2;s3s7;s5s6s8;s2;s1s9;s3s8;d1;d2;d3;s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s13;s17;/rC:;-1.366,3.366,0;-1.5,1.866,0;-.5,-.866,0;-3.366,4.366,0;-4.366,3.366,0;-2.5,.866,0;-2.366,3.366,0;-1.5,.866,0;-3.366,3.366,0;-.866,4.2321,0;-.5,.866,0;-2.366,2.366,0;1,0,0;-.866,2.5,0;-.634,2.366,0;-3.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.866,4.366,0;-3.866,4.366,0;-3.366,4.866,0;-4.366,2.866,0;-4.366,3.866,0;-4.866,3.366,0;-2.5,1.366,0;-2.5,.366,0;-2.366,3.866,0;-1.5,.366,0;-3.366,2.866,0;-1.116,4.6651,0;-.366,4.2321,0;-.25,1.299,0;-2.799,2.116,0;-3.75,1.299,0;

Duplicates CHEMBL106968

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106968.sdf

Formula	C₁₀H₁₉N₃O₄
MW	245.28
InChIKey	MFHHGNNUNGZUAV-JZMXOKCUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	35
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.51
logP	-0.4084
PSA	121.52
MR	60.2566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.51913
PM7_Total_Energy_ev	-3226.37017
PM7_Electronic_Energy_ev	-21302.12257
PM7_Dipole_Debye	7.16628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.56
PM7_LUMO_Energy_ev	0.62
PM7_COSMO_Area_square_ang	272.85
PM7_COSMO_Volue_cubic_ang	303.24
PM7_Electron_Affinity_ev	-0.62
PM7_Ionization_Energy_ev	9.56
PM7_Energy_Gap_ev	10.18
PM7_Global_Hardness_ev	5.09
PM7_Global_Softness_ev	0.19646365422396855
PM7_Chemical_Potential_ev	-4.47
PM7_Electronigativity_ev	4.47
PM7_Back_Donation_Energy_ev	-1.2725
PM7_Electrophilicity_ev	1.9627603143418468
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-acetamido-3-hydroxy-propanoyl]amino]-3-methyl-butanamide
SMILES	C(=O)(C)NC(C(=O)NC(C(=O)N)C(C)C)CO
Canonical_SMILES	OC[C@@H](C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)C
InChI	1/C10H19N3O4/c1-5(2)8(9(11)16)13-10(17)7(4-14)12-6(3)15/h5,7-8,14H,4H2,1-3H3,(H2,11,16)(H,12,15)(H,13,17)/f/h12-13H,11H2
InChI_3D	1S/C10H19N3O4/c1-5(2)8(9(11)16)13-10(17)7(4-14)12-6(3)15/h5,7-8,14H,4H2,1-3H3,(H2,11,16)(H,12,15)(H,13,17)/t7-,8-/m0/s1
AuxInfo	1/1/N:5,6,4,7,10,1,9,8,2,3,11,12,13,17,14,15,16/E:(1,2)/F:m/E:m/rA:36cCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;;s2;s3s7;s5s6s8;s2;s1s9;s3s8;d1;d2;d3;s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s9;s10;s11;s11;s12;s13;s17;/rC:;-1.366,3.366,0;-1.5,1.866,0;-.5,-.866,0;-3.366,4.366,0;-4.366,3.366,0;-2.5,.866,0;-2.366,3.366,0;-1.5,.866,0;-3.366,3.366,0;-.866,4.2321,0;-.5,.866,0;-2.366,2.366,0;1,0,0;-.866,2.5,0;-.634,2.366,0;-3.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.866,4.366,0;-3.866,4.366,0;-3.366,4.866,0;-4.366,2.866,0;-4.366,3.866,0;-4.866,3.366,0;-2.5,1.366,0;-2.5,.366,0;-2.366,3.866,0;-1.5,.366,0;-3.366,2.866,0;-1.116,4.6651,0;-.366,4.2321,0;-.25,1.299,0;-2.799,2.116,0;-3.75,1.299,0;
Duplicates	CHEMBL106968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106968.sdf