CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179366_s0_p7 (95364)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey FVTTTYGNCVTXEI-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

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 -3.82

logP -1.6504

PSA 114.27

MR 50.4704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.88237

PM7_Total_Energy_ev -2752.70279

PM7_Electronic_Energy_ev -16565.6334

PM7_Dipole_Debye 8.33621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev 0.67

PM7_COSMO_Area_square_ang 222.54

PM7_COSMO_Volue_cubic_ang 247.96

PM7_Electron_Affinity_ev -0.67

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 9.717

PM7_Global_Hardness_ev 4.8585

PM7_Global_Softness_ev 0.20582484305855717

PM7_Chemical_Potential_ev -4.1885

PM7_Electronigativity_ev 4.1885

PM7_Back_Donation_Energy_ev -1.214625

PM7_Electrophilicity_ev 1.805447386024493

OPENEYE_Name (2~{R},5~{S})-6-acetamido-2-azaniumyl-5-hydroxy-hexanoate

SMILES C(=O)(C)NCC(CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES O[C@@H](CC[C@H](C(=O)O)[NH3+])CNC(=O)C

InChI 1/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14)/f/h9-10H

InChI_3D 1S/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14)/p+1/t6-,7+/m0/s1

AuxInfo 1/1/N:3,5,4,6,1,8,7,2,9,10,11,14,12,13/E:(13,14)/F:m/E:m/rA:30cCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s2s4;s5s6;s7;s1s6;d1;d2;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s14;s9;/rC:;-5.5,1.866,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-1.5,.866,0;-5.5,.866,0;-2.5,.866,0;-6.5,.866,0;-.5,.866,0;1,0,0;-4.634,2.366,0;-6.366,2.366,0;-2.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,.366,0;-4.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-.25,1.299,0;-2.933,2.116,0;-7,.866,0;

Duplicates ChEBI179366_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p7.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	FVTTTYGNCVTXEI-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
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	-3.82
logP	-1.6504
PSA	114.27
MR	50.4704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.88237
PM7_Total_Energy_ev	-2752.70279
PM7_Electronic_Energy_ev	-16565.6334
PM7_Dipole_Debye	8.33621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	0.67
PM7_COSMO_Area_square_ang	222.54
PM7_COSMO_Volue_cubic_ang	247.96
PM7_Electron_Affinity_ev	-0.67
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	9.717
PM7_Global_Hardness_ev	4.8585
PM7_Global_Softness_ev	0.20582484305855717
PM7_Chemical_Potential_ev	-4.1885
PM7_Electronigativity_ev	4.1885
PM7_Back_Donation_Energy_ev	-1.214625
PM7_Electrophilicity_ev	1.805447386024493
OPENEYE_Name	(2~{R},5~{S})-6-acetamido-2-azaniumyl-5-hydroxy-hexanoate
SMILES	C(=O)(C)NCC(CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O[C@@H](CC[C@H](C(=O)O)[NH3+])CNC(=O)C
InChI	1/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14)/f/h9-10H
InChI_3D	1S/C8H16N2O4/c1-5(11)10-4-6(12)2-3-7(9)8(13)14/h6-7,12H,2-4,9H2,1H3,(H,10,11)(H,13,14)/p+1/t6-,7+/m0/s1
AuxInfo	1/1/N:3,5,4,6,1,8,7,2,9,10,11,14,12,13/E:(13,14)/F:m/E:m/rA:30cCCCCCCCCN+NOOO-OHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s2s4;s5s6;s7;s1s6;d1;d2;s2;s8;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s14;s9;/rC:;-5.5,1.866,0;-.5,-.866,0;-4.5,.866,0;-3.5,.866,0;-1.5,.866,0;-5.5,.866,0;-2.5,.866,0;-6.5,.866,0;-.5,.866,0;1,0,0;-4.634,2.366,0;-6.366,2.366,0;-2.5,1.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-4.5,.366,0;-4.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-.25,1.299,0;-2.933,2.116,0;-7,.866,0;
Duplicates	ChEBI179366_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p7.sdf