CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1893_s0 (414)

Formula C₆H₁₀NO₄

MW 160.15

InChIKey KRKRAOXTGDJWNI-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 6

Unbranched_Chain 1

Chiral_Centers 2

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 -2.64

logP -1.2077

PSA 102.24

MR 38.4647

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.83373

PM7_Total_Energy_ev -2242.15917

PM7_Electronic_Energy_ev -10959.015

PM7_Dipole_Debye 5.68546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.886

PM7_LUMO_Energy_ev 4.912

PM7_COSMO_Area_square_ang 180.66

PM7_COSMO_Volue_cubic_ang 184.75

PM7_Electron_Affinity_ev -4.912

PM7_Ionization_Energy_ev 5.886

PM7_Energy_Gap_ev 10.798

PM7_Global_Hardness_ev 5.399

PM7_Global_Softness_ev 0.18521948508983144

PM7_Chemical_Potential_ev -0.487

PM7_Electronigativity_ev 0.487

PM7_Back_Donation_Energy_ev -1.34975

PM7_Electrophilicity_ev 0.021964160029635117

OPENEYE_Name (2~{S},4~{R})-2-azaniumyl-4-methyl-pentanedioate

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

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

InChI 1/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1

InChI_3D 1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4+/m1/s1

AuxInfo 1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+O-O-OOHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;s1;s2;d1;d2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;.7321,-2.7321,0;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,.866,0;1.2321,-3.5981,0;1,0,0;-.2679,-2.7321,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;

Duplicates ChEBI1893_s0;ChEBI20440_s0_p7;ChEBI176455_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1893_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1893_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1893_s0.sdf

Formula	C₆H₁₀NO₄
MW	160.15
InChIKey	KRKRAOXTGDJWNI-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	6
Unbranched_Chain	1
Chiral_Centers	2
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	-2.64
logP	-1.2077
PSA	102.24
MR	38.4647
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.83373
PM7_Total_Energy_ev	-2242.15917
PM7_Electronic_Energy_ev	-10959.015
PM7_Dipole_Debye	5.68546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.886
PM7_LUMO_Energy_ev	4.912
PM7_COSMO_Area_square_ang	180.66
PM7_COSMO_Volue_cubic_ang	184.75
PM7_Electron_Affinity_ev	-4.912
PM7_Ionization_Energy_ev	5.886
PM7_Energy_Gap_ev	10.798
PM7_Global_Hardness_ev	5.399
PM7_Global_Softness_ev	0.18521948508983144
PM7_Chemical_Potential_ev	-0.487
PM7_Electronigativity_ev	0.487
PM7_Back_Donation_Energy_ev	-1.34975
PM7_Electrophilicity_ev	0.021964160029635117
OPENEYE_Name	(2~{S},4~{R})-2-azaniumyl-4-methyl-pentanedioate
SMILES	C(=O)(C(C)CC(C(=O)[O-])[NH3+])[O-]
Canonical_SMILES	OC(=O)[C@@H](C[C@@H](C(=O)O)[NH3+])C
InChI	1/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/fC6H10NO4/h7H/q-1
InChI_3D	1S/C6H11NO4/c1-3(5(8)9)2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p+1/t3-,4+/m1/s1
AuxInfo	1/1/N:3,4,5,6,1,2,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:21cCCCCCCN+O-O-OOHHHHHHHHHH/rB:;;;s1s3s4;s2s4;s6;s1;s2;d1;d2;s3;s3;s3;s4;s4;s5;s6;s7;s7;s7;/rC:;.7321,-2.7321,0;-1.366,-.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;2.0981,-2.366,0;-.5,.866,0;1.2321,-3.5981,0;1,0,0;-.2679,-2.7321,0;-1.116,.067,0;-1.799,-.116,0;-1.616,-.799,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;
Duplicates	ChEBI1893_s0;ChEBI20440_s0_p7;ChEBI176455_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1893_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1893_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1893_s0.sdf