CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179445_p7 (95441)

Formula C₈H₁₃N₂O₆

MW 233.2

InChIKey SQBNIUOYNOKDTI-VKEXJBGHNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.47

logP -2.5857

PSA 151.57

MR 52.2422

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.64041

PM7_Total_Energy_ev -3305.88904

PM7_Electronic_Energy_ev -19519.23965

PM7_Dipole_Debye 9.83156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.308

PM7_LUMO_Energy_ev 3.305

PM7_COSMO_Area_square_ang 232.38

PM7_COSMO_Volue_cubic_ang 254.17

PM7_Electron_Affinity_ev -3.305

PM7_Ionization_Energy_ev 6.308

PM7_Energy_Gap_ev 9.613

PM7_Global_Hardness_ev 4.8065

PM7_Global_Softness_ev 0.2080515967960054

PM7_Chemical_Potential_ev -1.5015

PM7_Electronigativity_ev 1.5015

PM7_Back_Donation_Energy_ev -1.201625

PM7_Electrophilicity_ev 0.2345263965463435

OPENEYE_Name (2~{S})-2-azaniumyl-5-[[(1~{S})-1-carboxylato-2-hydroxy-ethyl]amino]-5-oxo-pentanoate

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

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

InChI 1/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/p-1/fC8H13N2O6/h9-10H/q-1

InChI_3D 1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:5,4,6,7,8,1,2,3,9,10,16,11,12,14,13,15/E:(13,14)(15,16)/F:m/E:m/rA:29cCCCCCCCCN+NOOOO-O-OHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s1s8;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s16;s9;/rC:;-.634,-3.0981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;.2321,-2.5981,0;-1.7321,1.7321,0;-.634,-4.0981,0;-.866,3.2321,0;1,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;.433,1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;.75,3.8971,0;-2.25,-3.8971,0;

Duplicates ChEBI179445_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p7.sdf

Formula	C₈H₁₃N₂O₆
MW	233.2
InChIKey	SQBNIUOYNOKDTI-VKEXJBGHNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.47
logP	-2.5857
PSA	151.57
MR	52.2422
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.64041
PM7_Total_Energy_ev	-3305.88904
PM7_Electronic_Energy_ev	-19519.23965
PM7_Dipole_Debye	9.83156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.308
PM7_LUMO_Energy_ev	3.305
PM7_COSMO_Area_square_ang	232.38
PM7_COSMO_Volue_cubic_ang	254.17
PM7_Electron_Affinity_ev	-3.305
PM7_Ionization_Energy_ev	6.308
PM7_Energy_Gap_ev	9.613
PM7_Global_Hardness_ev	4.8065
PM7_Global_Softness_ev	0.2080515967960054
PM7_Chemical_Potential_ev	-1.5015
PM7_Electronigativity_ev	1.5015
PM7_Back_Donation_Energy_ev	-1.201625
PM7_Electrophilicity_ev	0.2345263965463435
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{S})-1-carboxylato-2-hydroxy-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)[O-])CO
Canonical_SMILES	OC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/p-1/fC8H13N2O6/h9-10H/q-1
InChI_3D	1S/C8H14N2O6/c9-4(7(13)14)1-2-6(12)10-5(3-11)8(15)16/h4-5,11H,1-3,9H2,(H,10,12)(H,13,14)(H,15,16)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:5,4,6,7,8,1,2,3,9,10,16,11,12,14,13,15/E:(13,14)(15,16)/F:m/E:m/rA:29cCCCCCCCCN+NOOOO-O-OHHHHHHHHHHHHH/rB:;;s1;s4;;s2s5;s3s6;s7;s1s8;d1;d2;d3;s2;s3;s6;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s10;s16;s9;/rC:;-.634,-3.0981,0;-.866,2.2321,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.5,.866,0;1,0,0;.2321,-2.5981,0;-1.7321,1.7321,0;-.634,-4.0981,0;-.866,3.2321,0;1,3.4641,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;.067,2.8481,0;.933,2.3481,0;-1.933,-2.3481,0;.433,1.4821,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1,.866,0;.75,3.8971,0;-2.25,-3.8971,0;
Duplicates	ChEBI179445_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179445_p7.sdf