CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189195_s0_p7 (103448)

Formula C₁₄H₂₈N₂O₄

MW 288.39

InChIKey VLUDHYVPNMGNDL-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 48

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 0.4004

PSA 114.27

MR 79.3124

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.20638

PM7_Total_Energy_ev -3652.05075

PM7_Electronic_Energy_ev -28385.01696

PM7_Dipole_Debye 10.83497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.71

PM7_LUMO_Energy_ev 0.4

PM7_COSMO_Area_square_ang 318.41

PM7_COSMO_Volue_cubic_ang 373.58

PM7_Electron_Affinity_ev -0.4

PM7_Ionization_Energy_ev 8.71

PM7_Energy_Gap_ev 9.11

PM7_Global_Hardness_ev 4.555

PM7_Global_Softness_ev 0.21953896816684962

PM7_Chemical_Potential_ev -4.155

PM7_Electronigativity_ev 4.155

PM7_Back_Donation_Energy_ev -1.13875

PM7_Electrophilicity_ev 1.8950631174533479

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

SMILES C(=O)(C(C(CCC(C)CC)[NH3+])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)[NH3+])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/h15-16H

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)/p+1/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:m/E:m/rA:48cCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s15;/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;-2.299,-.9821,0;-1.433,-1.4821,0;-1,.866,0;.799,-1.116,0;-2.116,-1.6651,0;

Duplicates ChEBI189195_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p7.sdf

Formula	C₁₄H₂₈N₂O₄
MW	288.39
InChIKey	VLUDHYVPNMGNDL-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	48
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	0.4004
PSA	114.27
MR	79.3124
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.20638
PM7_Total_Energy_ev	-3652.05075
PM7_Electronic_Energy_ev	-28385.01696
PM7_Dipole_Debye	10.83497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.71
PM7_LUMO_Energy_ev	0.4
PM7_COSMO_Area_square_ang	318.41
PM7_COSMO_Volue_cubic_ang	373.58
PM7_Electron_Affinity_ev	-0.4
PM7_Ionization_Energy_ev	8.71
PM7_Energy_Gap_ev	9.11
PM7_Global_Hardness_ev	4.555
PM7_Global_Softness_ev	0.21953896816684962
PM7_Chemical_Potential_ev	-4.155
PM7_Electronigativity_ev	4.155
PM7_Back_Donation_Energy_ev	-1.13875
PM7_Electrophilicity_ev	1.8950631174533479
OPENEYE_Name	(2~{S})-2-[[(2~{S},3~{R},6~{R})-3-azaniumyl-2-hydroxy-6-methyl-octanoyl]amino]-3-methyl-butanoate
SMILES	C(=O)(C(C(CCC(C)CC)[NH3+])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)[NH3+])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/h15-16H
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)/p+1/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:m/E:m/rA:48cCCCCCCCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;s15;/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;-2.299,-.9821,0;-1.433,-1.4821,0;-1,.866,0;.799,-1.116,0;-2.116,-1.6651,0;
Duplicates	ChEBI189195_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189195_s0_p7.sdf