CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35704_p0 (11632)

Formula C₈H₁₆N₂O₃

MW 188.23

InChIKey VEYYWZRYIYDQJM-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 1

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 -0.74

logP 0.7959

PSA 92.42

MR 48.0509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.68785

PM7_Total_Energy_ev -2458.23912

PM7_Electronic_Energy_ev -13663.92296

PM7_Dipole_Debye 3.366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev 0.399

PM7_COSMO_Area_square_ang 236.75

PM7_COSMO_Volue_cubic_ang 244.07

PM7_Electron_Affinity_ev -0.399

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 10.207

PM7_Global_Hardness_ev 5.1035

PM7_Global_Softness_ev 0.19594396002743217

PM7_Chemical_Potential_ev -4.7045

PM7_Electronigativity_ev 4.7045

PM7_Back_Donation_Energy_ev -1.275875

PM7_Electrophilicity_ev 2.1683472371901638

OPENEYE_Name (2~{S})-2-acetamido-6-amino-hexanoic acid

SMILES C(=O)(C)NC(C(=O)O)CCCCN

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

InChI 1/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1

AuxInfo 1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13/E:(12,13)/F:3,4,5,6,7,1,8,2,9,10,11,13,12/rA:29cCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s1s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s13;/rC:;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;3,6.0622,0;2.25,6.4952,0;-1,.866,0;-1.299,3.4821,0;

Duplicates ChEBI35704_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p0.sdf

Formula	C₈H₁₆N₂O₃
MW	188.23
InChIKey	VEYYWZRYIYDQJM-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	1
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	-0.74
logP	0.7959
PSA	92.42
MR	48.0509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.68785
PM7_Total_Energy_ev	-2458.23912
PM7_Electronic_Energy_ev	-13663.92296
PM7_Dipole_Debye	3.366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	0.399
PM7_COSMO_Area_square_ang	236.75
PM7_COSMO_Volue_cubic_ang	244.07
PM7_Electron_Affinity_ev	-0.399
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	10.207
PM7_Global_Hardness_ev	5.1035
PM7_Global_Softness_ev	0.19594396002743217
PM7_Chemical_Potential_ev	-4.7045
PM7_Electronigativity_ev	4.7045
PM7_Back_Donation_Energy_ev	-1.275875
PM7_Electrophilicity_ev	2.1683472371901638
OPENEYE_Name	(2~{S})-2-acetamido-6-amino-hexanoic acid
SMILES	C(=O)(C)NC(C(=O)O)CCCCN
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCCCN
InChI	1/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13/E:(12,13)/F:3,4,5,6,7,1,8,2,9,10,11,13,12/rA:29cCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s7;s1s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s13;/rC:;-.866,2.2321,0;-.5,-.866,0;1,3.4641,0;1.5,4.3301,0;.5,2.5981,0;2,5.1962,0;0,1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.567,3.7141,0;1.433,3.2141,0;1.933,4.0801,0;1.067,4.5801,0;.067,2.8481,0;.933,2.3481,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;3,6.0622,0;2.25,6.4952,0;-1,.866,0;-1.299,3.4821,0;
Duplicates	ChEBI35704_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p0.sdf