CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17082_p0 (6127)

Formula C₆H₉NO₄

MW 159.14

InChIKey OYIFNHCXNCRBQI-ZFUJNQPUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP 0.3535

PSA 100.62

MR 37.207

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.21747

PM7_Total_Energy_ev -2227.7859

PM7_Electronic_Energy_ev -10087.22752

PM7_Dipole_Debye 7.69731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.022

PM7_LUMO_Energy_ev 9.126

PM7_COSMO_Area_square_ang 191.91

PM7_COSMO_Volue_cubic_ang 190.01

PM7_Electron_Affinity_ev -9.126

PM7_Ionization_Energy_ev 2.022

PM7_Energy_Gap_ev 11.148

PM7_Global_Hardness_ev 5.574

PM7_Global_Softness_ev 0.17940437746681018

PM7_Chemical_Potential_ev 3.552

PM7_Electronigativity_ev -3.552

PM7_Back_Donation_Energy_ev -1.3935

PM7_Electrophilicity_ev 1.131745963401507

OPENEYE_Name (2~{S})-2-aminohexanedioate

SMILES C(=O)(CCCC(C(=O)[O-])N)[O-]

Canonical_SMILES OC(=O)CCC[C@@H](C(=O)O)N

InChI 1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2/fC6H9NO4/q-2

InChI_3D 1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

AuxInfo 1/1/N:4,5,3,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:20cCCCCCCNO-O-OOHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.866,-2.9641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;-2.866,-1.9641,0;1,0,0;-3.7321,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-3,-4.3301,0;-2.25,-4.7631,0;

Duplicates ChEBI17082_p0;ChEBI84981_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p0.sdf

Formula	C₆H₉NO₄
MW	159.14
InChIKey	OYIFNHCXNCRBQI-ZFUJNQPUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	0.3535
PSA	100.62
MR	37.207
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.21747
PM7_Total_Energy_ev	-2227.7859
PM7_Electronic_Energy_ev	-10087.22752
PM7_Dipole_Debye	7.69731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.022
PM7_LUMO_Energy_ev	9.126
PM7_COSMO_Area_square_ang	191.91
PM7_COSMO_Volue_cubic_ang	190.01
PM7_Electron_Affinity_ev	-9.126
PM7_Ionization_Energy_ev	2.022
PM7_Energy_Gap_ev	11.148
PM7_Global_Hardness_ev	5.574
PM7_Global_Softness_ev	0.17940437746681018
PM7_Chemical_Potential_ev	3.552
PM7_Electronigativity_ev	-3.552
PM7_Back_Donation_Energy_ev	-1.3935
PM7_Electrophilicity_ev	1.131745963401507
OPENEYE_Name	(2~{S})-2-aminohexanedioate
SMILES	C(=O)(CCCC(C(=O)[O-])N)[O-]
Canonical_SMILES	OC(=O)CCC[C@@H](C(=O)O)N
InChI	1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/p-2/fC6H9NO4/q-2
InChI_3D	1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
AuxInfo	1/1/N:4,5,3,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:20cCCCCCCNO-O-OOHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.866,-2.9641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-.5,.866,0;-2.866,-1.9641,0;1,0,0;-3.7321,-3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-3,-4.3301,0;-2.25,-4.7631,0;
Duplicates	ChEBI17082_p0;ChEBI84981_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p0.sdf