CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17082_p7 (6128)

Formula C₆H₁₀NO₄

MW 160.15

InChIKey OYIFNHCXNCRBQI-HGAYUNQONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP -1.0636

PSA 102.24

MR 38.4647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.70148

PM7_Total_Energy_ev -2241.35831

PM7_Electronic_Energy_ev -10403.61137

PM7_Dipole_Debye 10.28983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.943

PM7_LUMO_Energy_ev 3.124

PM7_COSMO_Area_square_ang 190.51

PM7_COSMO_Volue_cubic_ang 189.29

PM7_Electron_Affinity_ev -3.124

PM7_Ionization_Energy_ev 4.943

PM7_Energy_Gap_ev 8.067

PM7_Global_Hardness_ev 4.0335

PM7_Global_Softness_ev 0.24792363951902813

PM7_Chemical_Potential_ev -0.9095

PM7_Electronigativity_ev 0.9095

PM7_Back_Donation_Energy_ev -1.008375

PM7_Electrophilicity_ev 0.10254000867732738

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

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

Canonical_SMILES OC(=O)CCC[C@@H](C(=O)O)[NH3+]

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-1/fC6H10NO4/h7H/q-1

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)/p+1/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:21cCCCCCCN+O-O-OOHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;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;-3.7321,-3.4641,0;1,0,0;-2.866,-1.9641,0;-.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;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;

Duplicates ChEBI17082_p7;ChEBI37023_p7;ChEBI37024_s0_p7;ChEBI37025_p7;ChEBI58672;ChEBI84981_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p7.sdf

Formula	C₆H₁₀NO₄
MW	160.15
InChIKey	OYIFNHCXNCRBQI-HGAYUNQONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	-1.0636
PSA	102.24
MR	38.4647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.70148
PM7_Total_Energy_ev	-2241.35831
PM7_Electronic_Energy_ev	-10403.61137
PM7_Dipole_Debye	10.28983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.943
PM7_LUMO_Energy_ev	3.124
PM7_COSMO_Area_square_ang	190.51
PM7_COSMO_Volue_cubic_ang	189.29
PM7_Electron_Affinity_ev	-3.124
PM7_Ionization_Energy_ev	4.943
PM7_Energy_Gap_ev	8.067
PM7_Global_Hardness_ev	4.0335
PM7_Global_Softness_ev	0.24792363951902813
PM7_Chemical_Potential_ev	-0.9095
PM7_Electronigativity_ev	0.9095
PM7_Back_Donation_Energy_ev	-1.008375
PM7_Electrophilicity_ev	0.10254000867732738
OPENEYE_Name	(2~{S})-2-azaniumylhexanedioate
SMILES	C(=O)(CCCC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)CCC[C@@H](C(=O)O)[NH3+]
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-1/fC6H10NO4/h7H/q-1
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)/p+1/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:21cCCCCCCN+O-O-OOHHHHHHHHHH/rB:;s1;s3;s4;s2s5;s6;s1;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;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;-3.7321,-3.4641,0;1,0,0;-2.866,-1.9641,0;-.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;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;
Duplicates	ChEBI17082_p7;ChEBI37023_p7;ChEBI37024_s0_p7;ChEBI37025_p7;ChEBI58672;ChEBI84981_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17082_p7.sdf