CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188641_p0 (102949)

Formula C₁₁H₂₂N₂O₃

MW 230.31

InChIKey YVNOSMHDDYFOEO-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.67

logP 1.8205

PSA 92.42

MR 62.4719

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.13811

PM7_Total_Energy_ev -2908.18018

PM7_Electronic_Energy_ev -19597.7439

PM7_Dipole_Debye 3.81987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.878

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 273.89

PM7_COSMO_Volue_cubic_ang 314.64

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 9.878

PM7_Energy_Gap_ev 10.739

PM7_Global_Hardness_ev 5.3695

PM7_Global_Softness_ev 0.1862370798025887

PM7_Chemical_Potential_ev -4.5085

PM7_Electronigativity_ev 4.5085

PM7_Back_Donation_Energy_ev -1.342375

PM7_Electrophilicity_ev 1.8927807291181675

OPENEYE_Name (3~{S})-3-[[(3~{S})-3-aminobutanoyl]amino]-5-methyl-hexanoic acid

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

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

InChI 1/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1

AuxInfo 1/1/N:3,4,5,8,6,7,9,10,11,1,2,12,13,14,15,16/E:(1,2)(15,16)/F:3,4,5,8,6,7,9,10,11,1,2,12,13,14,16,15/E:(1,2)/rA:38cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s3s4s8;s5s6;s7s8;s10;s1s11;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s16;/rC:;1.7321,.7321,0;-2.2321,1.866,0;-2.5981,3.2321,0;-1.5,-2.5981,0;-.5,-.866,0;.866,1.2321,0;-.866,2.2321,0;-1.7321,2.7321,0;-1,-1.7321,0;0,1.7321,0;-1.866,-1.2321,0;-.5,.866,0;1,0,0;1.7321,-.2679,0;2.5981,1.2321,0;-2.6651,2.116,0;-1.799,1.616,0;-2.4821,1.433,0;-2.3481,3.6651,0;-2.8481,2.799,0;-3.0311,3.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;.616,.799,0;1.116,1.6651,0;-.616,2.6651,0;-1.116,1.799,0;-1.4821,3.1651,0;-.567,-1.9821,0;.25,2.1651,0;-1.866,-.7321,0;-2.299,-1.4821,0;-1,.866,0;3.0311,.9821,0;

Duplicates ChEBI188641_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p0.sdf

Formula	C₁₁H₂₂N₂O₃
MW	230.31
InChIKey	YVNOSMHDDYFOEO-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.67
logP	1.8205
PSA	92.42
MR	62.4719
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.13811
PM7_Total_Energy_ev	-2908.18018
PM7_Electronic_Energy_ev	-19597.7439
PM7_Dipole_Debye	3.81987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.878
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	273.89
PM7_COSMO_Volue_cubic_ang	314.64
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	9.878
PM7_Energy_Gap_ev	10.739
PM7_Global_Hardness_ev	5.3695
PM7_Global_Softness_ev	0.1862370798025887
PM7_Chemical_Potential_ev	-4.5085
PM7_Electronigativity_ev	4.5085
PM7_Back_Donation_Energy_ev	-1.342375
PM7_Electrophilicity_ev	1.8927807291181675
OPENEYE_Name	(3~{S})-3-[[(3~{S})-3-aminobutanoyl]amino]-5-methyl-hexanoic acid
SMILES	C(=O)(CC(C)N)NC(CC(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](CC(=O)O)NC(=O)C[C@@H](N)C)C
InChI	1/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H22N2O3/c1-7(2)4-9(6-11(15)16)13-10(14)5-8(3)12/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t8-,9-/m0/s1
AuxInfo	1/1/N:3,4,5,8,6,7,9,10,11,1,2,12,13,14,15,16/E:(1,2)(15,16)/F:3,4,5,8,6,7,9,10,11,1,2,12,13,14,16,15/E:(1,2)/rA:38cCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;;s3s4s8;s5s6;s7s8;s10;s1s11;d1;d2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s16;/rC:;1.7321,.7321,0;-2.2321,1.866,0;-2.5981,3.2321,0;-1.5,-2.5981,0;-.5,-.866,0;.866,1.2321,0;-.866,2.2321,0;-1.7321,2.7321,0;-1,-1.7321,0;0,1.7321,0;-1.866,-1.2321,0;-.5,.866,0;1,0,0;1.7321,-.2679,0;2.5981,1.2321,0;-2.6651,2.116,0;-1.799,1.616,0;-2.4821,1.433,0;-2.3481,3.6651,0;-2.8481,2.799,0;-3.0311,3.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;.616,.799,0;1.116,1.6651,0;-.616,2.6651,0;-1.116,1.799,0;-1.4821,3.1651,0;-.567,-1.9821,0;.25,2.1651,0;-1.866,-.7321,0;-2.299,-1.4821,0;-1,.866,0;3.0311,.9821,0;
Duplicates	ChEBI188641_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188641_p0.sdf