CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18327_s0_p0_t0 (6962)

Formula C₆H₈N₂O₄

MW 172.14

InChIKey NRXIKWMTVXPVEF-YCCUMRTNNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.13

logP -0.0083

PSA 110.48

MR 40.892

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.9909

PM7_Total_Energy_ev -2399.79967

PM7_Electronic_Energy_ev -11681.91266

PM7_Dipole_Debye 5.62287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.873

PM7_LUMO_Energy_ev 8.217

PM7_COSMO_Area_square_ang 187.53

PM7_COSMO_Volue_cubic_ang 194.31

PM7_Electron_Affinity_ev -8.217

PM7_Ionization_Energy_ev 1.873

PM7_Energy_Gap_ev 10.09

PM7_Global_Hardness_ev 5.045

PM7_Global_Softness_ev 0.19821605550049554

PM7_Chemical_Potential_ev 3.172

PM7_Electronigativity_ev -3.172

PM7_Back_Donation_Energy_ev -1.26125

PM7_Electrophilicity_ev 0.997183746283449

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

SMILES C(=N)NC(C(=O)[O-])CCC(=O)[O-]

Canonical_SMILES OC(=O)[C@@H](NC=N)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-2/fC6H8N2O4/h7-8H/q-2

InChI_3D 1S/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)/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:20cCCCCCCNNO-O-OOHHHHHHHH/rB:;;s2;s4;s3s5;w1;s1s6;s2;s3;d2;d3;s1;s4;s4;s5;s5;s6;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;

Duplicates ChEBI18327_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18327_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18327_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18327_s0_p0_t0.sdf

Formula	C₆H₈N₂O₄
MW	172.14
InChIKey	NRXIKWMTVXPVEF-YCCUMRTNNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.13
logP	-0.0083
PSA	110.48
MR	40.892
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.9909
PM7_Total_Energy_ev	-2399.79967
PM7_Electronic_Energy_ev	-11681.91266
PM7_Dipole_Debye	5.62287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.873
PM7_LUMO_Energy_ev	8.217
PM7_COSMO_Area_square_ang	187.53
PM7_COSMO_Volue_cubic_ang	194.31
PM7_Electron_Affinity_ev	-8.217
PM7_Ionization_Energy_ev	1.873
PM7_Energy_Gap_ev	10.09
PM7_Global_Hardness_ev	5.045
PM7_Global_Softness_ev	0.19821605550049554
PM7_Chemical_Potential_ev	3.172
PM7_Electronigativity_ev	-3.172
PM7_Back_Donation_Energy_ev	-1.26125
PM7_Electrophilicity_ev	0.997183746283449
OPENEYE_Name	(2~{S})-2-methanimidamidopentanedioate
SMILES	C(=N)NC(C(=O)[O-])CCC(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H](NC=N)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-2/fC6H8N2O4/h7-8H/q-2
InChI_3D	1S/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)/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:20cCCCCCCNNO-O-OOHHHHHHHH/rB:;;s2;s4;s3s5;w1;s1s6;s2;s3;d2;d3;s1;s4;s4;s5;s5;s6;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;
Duplicates	ChEBI18327_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18327_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18327_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18327_s0_p0_t0.sdf