CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49260_p7 (14211)

Formula C₉H₁₅N₂O₅

MW 231.23

InChIKey MKYPKZSGLSOGLL-IQZLCXKINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.37

logP -1.1664

PSA 131.34

MR 55.8874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -286.36067

PM7_Total_Energy_ev -3160.60575

PM7_Electronic_Energy_ev -19777.20935

PM7_Dipole_Debye 12.33133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.996

PM7_LUMO_Energy_ev 3.75

PM7_COSMO_Area_square_ang 230.07

PM7_COSMO_Volue_cubic_ang 264.18

PM7_Electron_Affinity_ev -3.75

PM7_Ionization_Energy_ev 5.996

PM7_Energy_Gap_ev 9.746

PM7_Global_Hardness_ev 4.873

PM7_Global_Softness_ev 0.20521239482864764

PM7_Chemical_Potential_ev -1.123

PM7_Electronigativity_ev 1.123

PM7_Back_Donation_Energy_ev -1.21825

PM7_Electrophilicity_ev 0.1293996511389288

OPENEYE_Name (2~{S})-2-azaniumyl-5-(3-carboxylatopropylamino)-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NCCCC(=O)[O-]

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

InChI 1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/fC9H15N2O5/h10-11H/q-1

InChI_3D 1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t6-/m0/s1

AuxInfo 1/1/N:7,5,6,4,8,9,1,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:31cCCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s3s6;s9;s1s8;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:;1.5,4.3301,0;-.634,-3.0981,0;-.5,-.866,0;1,3.4641,0;-1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;2.5,4.3301,0;.2321,-2.5981,0;1,5.1962,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;1.433,3.2141,0;.567,3.7141,0;-1.433,-1.4821,0;-.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.25,-3.8971,0;

Duplicates ChEBI49260_p7;ChEBI58800;ChEBI178402_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p7.sdf

Formula	C₉H₁₅N₂O₅
MW	231.23
InChIKey	MKYPKZSGLSOGLL-IQZLCXKINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.37
logP	-1.1664
PSA	131.34
MR	55.8874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-286.36067
PM7_Total_Energy_ev	-3160.60575
PM7_Electronic_Energy_ev	-19777.20935
PM7_Dipole_Debye	12.33133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.996
PM7_LUMO_Energy_ev	3.75
PM7_COSMO_Area_square_ang	230.07
PM7_COSMO_Volue_cubic_ang	264.18
PM7_Electron_Affinity_ev	-3.75
PM7_Ionization_Energy_ev	5.996
PM7_Energy_Gap_ev	9.746
PM7_Global_Hardness_ev	4.873
PM7_Global_Softness_ev	0.20521239482864764
PM7_Chemical_Potential_ev	-1.123
PM7_Electronigativity_ev	1.123
PM7_Back_Donation_Energy_ev	-1.21825
PM7_Electrophilicity_ev	0.1293996511389288
OPENEYE_Name	(2~{S})-2-azaniumyl-5-(3-carboxylatopropylamino)-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NCCCC(=O)[O-]
Canonical_SMILES	O=C(CC[C@@H](C(=O)O)[NH3+])NCCCC(=O)O
InChI	1/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/fC9H15N2O5/h10-11H/q-1
InChI_3D	1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/p+1/t6-/m0/s1
AuxInfo	1/1/N:7,5,6,4,8,9,1,2,3,10,11,12,13,15,14,16/E:(13,14)(15,16)/F:m/E:m/rA:31cCCCCCCCCCN+NOOOO-O-HHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s7;s3s6;s9;s1s8;d1;d2;d3;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s10;/rC:;1.5,4.3301,0;-.634,-3.0981,0;-.5,-.866,0;1,3.4641,0;-1,-1.7321,0;.5,2.5981,0;0,1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-.5,.866,0;1,0,0;2.5,4.3301,0;.2321,-2.5981,0;1,5.1962,0;-.634,-4.0981,0;-.933,-.616,0;-.067,-1.116,0;1.433,3.2141,0;.567,3.7141,0;-1.433,-1.4821,0;-.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;-2.25,-3.8971,0;
Duplicates	ChEBI49260_p7;ChEBI58800;ChEBI178402_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49260_p7.sdf