CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179366_s0_p0 (95363)

Formula C₈H₁₆N₂O₄

MW 204.23

InChIKey FVTTTYGNCVTXEI-XIMAAISONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

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 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.53

logP -0.2333

PSA 112.65

MR 49.2127

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.14673

PM7_Total_Energy_ev -2753.45986

PM7_Electronic_Energy_ev -15922.74817

PM7_Dipole_Debye 2.8987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev 0.453

PM7_COSMO_Area_square_ang 233.89

PM7_COSMO_Volue_cubic_ang 252.23

PM7_Electron_Affinity_ev -0.453

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 10.192

PM7_Global_Hardness_ev 5.096

PM7_Global_Softness_ev 0.19623233908948196

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -1.274

PM7_Electrophilicity_ev 2.115134321036107

OPENEYE_Name (2~{R},5~{S})-6-acetamido-2-amino-5-hydroxy-hexanoic acid

SMILES C(=O)(C)NCC(CCC(C(=O)O)N)O

Canonical_SMILES O[C@@H](CC[C@H](C(=O)O)N)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/h10,13H

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)/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:3,5,4,6,1,8,7,2,9,10,11,14,13,12/rA:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;1.134,5.6962,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;0,1.7321,0;2,5.1962,0;.5,2.5981,0;2.5,6.0622,0;-.5,.866,0;1,0,0;1.134,6.6962,0;.2679,5.1962,0;1.366,2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.067,4.5801,0;1.933,4.0801,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-.433,1.9821,0;2.433,4.9462,0;.067,2.8481,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;-.1651,5.4462,0;1.799,2.3481,0;

Duplicates ChEBI179366_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p0.sdf

Formula	C₈H₁₆N₂O₄
MW	204.23
InChIKey	FVTTTYGNCVTXEI-XIMAAISONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
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	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.53
logP	-0.2333
PSA	112.65
MR	49.2127
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.14673
PM7_Total_Energy_ev	-2753.45986
PM7_Electronic_Energy_ev	-15922.74817
PM7_Dipole_Debye	2.8987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	0.453
PM7_COSMO_Area_square_ang	233.89
PM7_COSMO_Volue_cubic_ang	252.23
PM7_Electron_Affinity_ev	-0.453
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	10.192
PM7_Global_Hardness_ev	5.096
PM7_Global_Softness_ev	0.19623233908948196
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-1.274
PM7_Electrophilicity_ev	2.115134321036107
OPENEYE_Name	(2~{R},5~{S})-6-acetamido-2-amino-5-hydroxy-hexanoic acid
SMILES	C(=O)(C)NCC(CCC(C(=O)O)N)O
Canonical_SMILES	O[C@@H](CC[C@H](C(=O)O)N)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/h10,13H
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)/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:3,5,4,6,1,8,7,2,9,10,11,14,13,12/rA:30cCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/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;s13;s14;/rC:;1.134,5.6962,0;-.5,-.866,0;1.5,4.3301,0;1,3.4641,0;0,1.7321,0;2,5.1962,0;.5,2.5981,0;2.5,6.0622,0;-.5,.866,0;1,0,0;1.134,6.6962,0;.2679,5.1962,0;1.366,2.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.067,4.5801,0;1.933,4.0801,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-.433,1.9821,0;2.433,4.9462,0;.067,2.8481,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;-.1651,5.4462,0;1.799,2.3481,0;
Duplicates	ChEBI179366_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179366_s0_p0.sdf