CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7274_s0_p0_t1 (3268)

Formula C₆H₉N₂O₄

MW 173.15

InChIKey NRXIKWMTVXPVEF-XCNXLRCSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.81

logP 0.2059

PSA 124.47

MR 41.8547

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.29659

PM7_Total_Energy_ev -2413.99605

PM7_Electronic_Energy_ev -12070.17558

PM7_Dipole_Debye 10.47932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.657

PM7_LUMO_Energy_ev 2.832

PM7_COSMO_Area_square_ang 186.08

PM7_COSMO_Volue_cubic_ang 191.81

PM7_Electron_Affinity_ev -2.832

PM7_Ionization_Energy_ev 5.657

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -1.4125

PM7_Electronigativity_ev 1.4125

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 0.23502841913063965

OPENEYE_Name (2~{S})-2-(aminomethyleneammonio)pentanedioate

SMILES C(=[NH+]C(C(=O)[O-])CCC(=O)[O-])N

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

InChI 1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/fC6H9N2O4/h8H,7H2/q-1

InChI_3D 1S/C6H11N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/b8-3-/t4-/m0/s1

AuxInfo 1/1/N:5,4,1,6,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:21cCCCCCCNN+O-O-OOHHHHHHHHH/rB:;;s2;s4;s3s5;s1;w1s6;s2;s3;d2;d3;s1;s4;s4;s5;s5;s6;s7;s7;s8;/rC:;1.5,4.3301,0;-.866,2.2321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;2.5,4.3301,0;-.866,3.2321,0;1,5.1962,0;-1.7321,1.7321,0;.5,0,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates ChEBI7274_s0_p0_t1;ChEBI7274_s0_p7_t0;ChEBI7274_s0_p7_t1;ChEBI18327_s0_p0_t1;ChEBI18327_s0_p7_t0;ChEBI18327_s0_p7_t1;ChEBI58928_t0;ChEBI58928_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t1.sdf

Formula	C₆H₉N₂O₄
MW	173.15
InChIKey	NRXIKWMTVXPVEF-XCNXLRCSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.81
logP	0.2059
PSA	124.47
MR	41.8547
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.29659
PM7_Total_Energy_ev	-2413.99605
PM7_Electronic_Energy_ev	-12070.17558
PM7_Dipole_Debye	10.47932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.657
PM7_LUMO_Energy_ev	2.832
PM7_COSMO_Area_square_ang	186.08
PM7_COSMO_Volue_cubic_ang	191.81
PM7_Electron_Affinity_ev	-2.832
PM7_Ionization_Energy_ev	5.657
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-1.4125
PM7_Electronigativity_ev	1.4125
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	0.23502841913063965
OPENEYE_Name	(2~{S})-2-(aminomethyleneammonio)pentanedioate
SMILES	C(=[NH+]C(C(=O)[O-])CCC(=O)[O-])N
Canonical_SMILES	N/C=[NH][C@H](C(=O)O)CCC(=O)O
InChI	1/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/p-1/fC6H9N2O4/h8H,7H2/q-1
InChI_3D	1S/C6H11N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4,8H,1-2,7H2,(H,9,10)(H,11,12)/b8-3-/t4-/m0/s1
AuxInfo	1/1/N:5,4,1,6,2,3,7,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:21cCCCCCCNN+O-O-OOHHHHHHHHH/rB:;;s2;s4;s3s5;s1;w1s6;s2;s3;d2;d3;s1;s4;s4;s5;s5;s6;s7;s7;s8;/rC:;1.5,4.3301,0;-.866,2.2321,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;2.5,4.3301,0;-.866,3.2321,0;1,5.1962,0;-1.7321,1.7321,0;.5,0,0;.567,3.7141,0;1.433,3.2141,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	ChEBI7274_s0_p0_t1;ChEBI7274_s0_p7_t0;ChEBI7274_s0_p7_t1;ChEBI18327_s0_p0_t1;ChEBI18327_s0_p7_t0;ChEBI18327_s0_p7_t1;ChEBI58928_t0;ChEBI58928_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7274_s0_p0_t1.sdf