CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189195_s0_p0 (103447)

Formula C₁₄H₂₈N₂O₄

MW 288.39

InChIKey VLUDHYVPNMGNDL-YSFRZULJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.04

logP 1.8175

PSA 112.65

MR 78.0547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.60857

PM7_Total_Energy_ev -3652.86811

PM7_Electronic_Energy_ev -28162.87151

PM7_Dipole_Debye 4.89857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev 0.329

PM7_COSMO_Area_square_ang 315.32

PM7_COSMO_Volue_cubic_ang 386.65

PM7_Electron_Affinity_ev -0.329

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 10.124

PM7_Global_Hardness_ev 5.062

PM7_Global_Softness_ev 0.19755037534571315

PM7_Chemical_Potential_ev -4.733

PM7_Electronigativity_ev 4.733

PM7_Back_Donation_Energy_ev -1.2655

PM7_Electrophilicity_ev 2.2126915250888977

OPENEYE_Name (2~{S})-2-[[(2~{S},3~{R},6~{R})-3-amino-2-hydroxy-6-methyl-octanoyl]amino]-3-methyl-butanoic acid

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

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

InChI 1/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/f/h16,19H

InChI_3D 1S/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/t9-,10-,11+,12+/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,12,13,14,11,10,1,2,15,16,20,17,18,19/E:(2,3)(19,20)/F:3,4,5,6,7,8,9,12,13,14,11,10,1,2,15,16,20,17,19,18/E:(2,3)/rA:48cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s1;s2;s4s5s11;s6s7s8;s9s10;s14;s1s11;d1;d2;s2;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s19;s20;/rC:;-.866,2.2321,0;-5.6962,2.134,0;1.366,2.0981,0;1.7321,.7321,0;-3.4641,2,0;-4.8301,1.634,0;-3.0981,.634,0;-2.2321,.134,0;-.5,-.866,0;0,1.7321,0;.866,1.2321,0;-3.9641,1.134,0;-1.366,-.366,0;-1.866,-1.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;.366,-1.366,0;-5.4462,2.567,0;-5.9462,1.701,0;-6.1292,2.384,0;.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;-3.0311,1.75,0;-3.8971,2.25,0;-3.2141,2.433,0;-4.5801,2.067,0;-5.0801,1.201,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-.75,-1.299,0;.25,2.1651,0;.616,.799,0;-4.2141,.701,0;-1.116,.067,0;-1.616,-1.6651,0;-2.366,-1.2321,0;-1,.866,0;-1.299,3.4821,0;.799,-1.116,0;

Duplicates ChEBI189195_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p0.sdf

Formula	C₁₄H₂₈N₂O₄
MW	288.39
InChIKey	VLUDHYVPNMGNDL-YSFRZULJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.04
logP	1.8175
PSA	112.65
MR	78.0547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.60857
PM7_Total_Energy_ev	-3652.86811
PM7_Electronic_Energy_ev	-28162.87151
PM7_Dipole_Debye	4.89857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	0.329
PM7_COSMO_Area_square_ang	315.32
PM7_COSMO_Volue_cubic_ang	386.65
PM7_Electron_Affinity_ev	-0.329
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	10.124
PM7_Global_Hardness_ev	5.062
PM7_Global_Softness_ev	0.19755037534571315
PM7_Chemical_Potential_ev	-4.733
PM7_Electronigativity_ev	4.733
PM7_Back_Donation_Energy_ev	-1.2655
PM7_Electrophilicity_ev	2.2126915250888977
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{R},6~{R})-3-amino-2-hydroxy-6-methyl-octanoyl]amino]-3-methyl-butanoic acid
SMILES	C(=O)(C(C(CCC(C)CC)N)O)NC(C(=O)O)C(C)C
Canonical_SMILES	CC[C@H](CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)O)N)C
InChI	1/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/f/h16,19H
InChI_3D	1S/C14H28N2O4/c1-5-9(4)6-7-10(15)12(17)13(18)16-11(8(2)3)14(19)20/h8-12,17H,5-7,15H2,1-4H3,(H,16,18)(H,19,20)/t9-,10-,11+,12+/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,12,13,14,11,10,1,2,15,16,20,17,18,19/E:(2,3)(19,20)/F:3,4,5,6,7,8,9,12,13,14,11,10,1,2,15,16,20,17,19,18/E:(2,3)/rA:48cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;;s8;s1;s2;s4s5s11;s6s7s8;s9s10;s14;s1s11;d1;d2;s2;s10;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s15;s16;s19;s20;/rC:;-.866,2.2321,0;-5.6962,2.134,0;1.366,2.0981,0;1.7321,.7321,0;-3.4641,2,0;-4.8301,1.634,0;-3.0981,.634,0;-2.2321,.134,0;-.5,-.866,0;0,1.7321,0;.866,1.2321,0;-3.9641,1.134,0;-1.366,-.366,0;-1.866,-1.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;.366,-1.366,0;-5.4462,2.567,0;-5.9462,1.701,0;-6.1292,2.384,0;.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;-3.0311,1.75,0;-3.8971,2.25,0;-3.2141,2.433,0;-4.5801,2.067,0;-5.0801,1.201,0;-2.8481,1.067,0;-3.3481,.201,0;-2.4821,-.299,0;-1.9821,.567,0;-.75,-1.299,0;.25,2.1651,0;.616,.799,0;-4.2141,.701,0;-1.116,.067,0;-1.616,-1.6651,0;-2.366,-1.2321,0;-1,.866,0;-1.299,3.4821,0;.799,-1.116,0;
Duplicates	ChEBI189195_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p0.sdf