CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35704_p7 (11633)

Formula C₈H₁₆N₂O₃

MW 188.23

InChIKey VEYYWZRYIYDQJM-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 -0.03

logP -0.6212

PSA 94.04

MR 49.3086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.68898

PM7_Total_Energy_ev -2455.48986

PM7_Electronic_Energy_ev -13751.42738

PM7_Dipole_Debye 30.40582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.274

PM7_LUMO_Energy_ev -1.772

PM7_COSMO_Area_square_ang 234.87

PM7_COSMO_Volue_cubic_ang 239.22

PM7_Electron_Affinity_ev 1.772

PM7_Ionization_Energy_ev 7.274

PM7_Energy_Gap_ev 5.502

PM7_Global_Hardness_ev 2.751

PM7_Global_Softness_ev 0.3635041802980734

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -0.68775

PM7_Electrophilicity_ev 3.718198655034533

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

SMILES C(=O)(C)NC(C(=O)[O-])CCCC[NH3+]

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

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/h9-10H

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)/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;s7;s1s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s9;/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;-.866,3.2321,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;1.933,4.0801,0;1.067,4.5801,0;.933,2.3481,0;.067,2.8481,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;2.933,5.8122,0;2.067,6.3122,0;-1,.866,0;2.75,6.4952,0;

Duplicates ChEBI35704_p7;ChEBI61512

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p7.sdf

Formula	C₈H₁₆N₂O₃
MW	188.23
InChIKey	VEYYWZRYIYDQJM-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	-0.03
logP	-0.6212
PSA	94.04
MR	49.3086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.68898
PM7_Total_Energy_ev	-2455.48986
PM7_Electronic_Energy_ev	-13751.42738
PM7_Dipole_Debye	30.40582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.274
PM7_LUMO_Energy_ev	-1.772
PM7_COSMO_Area_square_ang	234.87
PM7_COSMO_Volue_cubic_ang	239.22
PM7_Electron_Affinity_ev	1.772
PM7_Ionization_Energy_ev	7.274
PM7_Energy_Gap_ev	5.502
PM7_Global_Hardness_ev	2.751
PM7_Global_Softness_ev	0.3635041802980734
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-0.68775
PM7_Electrophilicity_ev	3.718198655034533
OPENEYE_Name	(2~{S})-2-acetamido-6-azaniumyl-hexanoate
SMILES	C(=O)(C)NC(C(=O)[O-])CCCC[NH3+]
Canonical_SMILES	CC(=O)N[C@H](C(=O)O)CCCC[NH3+]
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/h9-10H
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)/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;s7;s1s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s9;/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;-.866,3.2321,0;-1.7321,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.433,3.2141,0;.567,3.7141,0;1.933,4.0801,0;1.067,4.5801,0;.933,2.3481,0;.067,2.8481,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;2.933,5.8122,0;2.067,6.3122,0;-1,.866,0;2.75,6.4952,0;
Duplicates	ChEBI35704_p7;ChEBI61512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35704_p7.sdf