CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17752_p7 (6604)

Formula C₈H₁₆N₂O₃

MW 188.23

InChIKey DTERQYGMUDWYAZ-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.47

logP -0.6212

PSA 94.04

MR 49.3086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.30181

PM7_Total_Energy_ev -2457.17492

PM7_Electronic_Energy_ev -13626.83138

PM7_Dipole_Debye 9.14729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.499

PM7_LUMO_Energy_ev 0.468

PM7_COSMO_Area_square_ang 234.56

PM7_COSMO_Volue_cubic_ang 240.99

PM7_Electron_Affinity_ev -0.468

PM7_Ionization_Energy_ev 9.499

PM7_Energy_Gap_ev 9.967

PM7_Global_Hardness_ev 4.9835

PM7_Global_Softness_ev 0.20066218521119694

PM7_Chemical_Potential_ev -4.5155

PM7_Electronigativity_ev 4.5155

PM7_Back_Donation_Energy_ev -1.245875

PM7_Electrophilicity_ev 2.0457249172268486

OPENEYE_Name (2~{S})-6-acetamido-2-azaniumyl-hexanoate

SMILES C(=O)(C)NCCCCC(C(=O)[O-])[NH3+]

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

InChI 1/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h9-10H

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

AuxInfo 1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:29cCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s8;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s9;/rC:;-5.5,1.866,0;-.5,-.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-6.5,.866,0;-.5,.866,0;1,0,0;-4.634,2.366,0;-6.366,2.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-.25,1.299,0;-7,.866,0;

Duplicates ChEBI17752_p7;ChEBI58260;ChEBI181450_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17752_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17752_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17752_p7.sdf

Formula	C₈H₁₆N₂O₃
MW	188.23
InChIKey	DTERQYGMUDWYAZ-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.47
logP	-0.6212
PSA	94.04
MR	49.3086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.30181
PM7_Total_Energy_ev	-2457.17492
PM7_Electronic_Energy_ev	-13626.83138
PM7_Dipole_Debye	9.14729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.499
PM7_LUMO_Energy_ev	0.468
PM7_COSMO_Area_square_ang	234.56
PM7_COSMO_Volue_cubic_ang	240.99
PM7_Electron_Affinity_ev	-0.468
PM7_Ionization_Energy_ev	9.499
PM7_Energy_Gap_ev	9.967
PM7_Global_Hardness_ev	4.9835
PM7_Global_Softness_ev	0.20066218521119694
PM7_Chemical_Potential_ev	-4.5155
PM7_Electronigativity_ev	4.5155
PM7_Back_Donation_Energy_ev	-1.245875
PM7_Electrophilicity_ev	2.0457249172268486
OPENEYE_Name	(2~{S})-6-acetamido-2-azaniumyl-hexanoate
SMILES	C(=O)(C)NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)NCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h9-10H
InChI_3D	1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/p+1/t7-/m0/s1
AuxInfo	1/1/N:3,4,5,6,7,1,8,2,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:29cCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s8;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s9;/rC:;-5.5,1.866,0;-.5,-.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-6.5,.866,0;-.5,.866,0;1,0,0;-4.634,2.366,0;-6.366,2.366,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;-6.5,.366,0;-6.5,1.366,0;-.25,1.299,0;-7,.866,0;
Duplicates	ChEBI17752_p7;ChEBI58260;ChEBI181450_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17752_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17752_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17752_p7.sdf