CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18387_s0_p0_t0 (7000)

Formula C₅H₆N₂O₄

MW 158.11

InChIKey XTPIFIMCFHNJOH-YRYYZUQQNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 7

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 -5.71

logP -0.3984

PSA 110.48

MR 36.085

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.68809

PM7_Total_Energy_ev -2249.10503

PM7_Electronic_Energy_ev -10147.17423

PM7_Dipole_Debye 8.1865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.136

PM7_LUMO_Energy_ev 7.821

PM7_COSMO_Area_square_ang 176.02

PM7_COSMO_Volue_cubic_ang 175.59

PM7_Electron_Affinity_ev -7.821

PM7_Ionization_Energy_ev 1.136

PM7_Energy_Gap_ev 8.957

PM7_Global_Hardness_ev 4.4785

PM7_Global_Softness_ev 0.22328904767221167

PM7_Chemical_Potential_ev 3.3425

PM7_Electronigativity_ev -3.3425

PM7_Back_Donation_Energy_ev -1.119625

PM7_Electrophilicity_ev 1.2473268114323992

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

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

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

InChI 1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/fC5H6N2O4/h6-7H/q-2

InChI_3D 1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1

AuxInfo 1/1/N:4,1,5,2,3,6,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:17cCCCCCNNO-O-OOHHHHHH/rB:;;s2;s3s4;w1;s1s5;s2;s3;d2;d3;s1;s4;s4;s5;s6;s7;/rC:;1,3.4641,0;-.866,2.2321,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;2,3.4641,0;-.866,3.2321,0;.5,4.3301,0;-1.7321,1.7321,0;.5,0,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,.866,0;

Duplicates ChEBI18387_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t0.sdf

Formula	C₅H₆N₂O₄
MW	158.11
InChIKey	XTPIFIMCFHNJOH-YRYYZUQQNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	7
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	-5.71
logP	-0.3984
PSA	110.48
MR	36.085
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.68809
PM7_Total_Energy_ev	-2249.10503
PM7_Electronic_Energy_ev	-10147.17423
PM7_Dipole_Debye	8.1865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.136
PM7_LUMO_Energy_ev	7.821
PM7_COSMO_Area_square_ang	176.02
PM7_COSMO_Volue_cubic_ang	175.59
PM7_Electron_Affinity_ev	-7.821
PM7_Ionization_Energy_ev	1.136
PM7_Energy_Gap_ev	8.957
PM7_Global_Hardness_ev	4.4785
PM7_Global_Softness_ev	0.22328904767221167
PM7_Chemical_Potential_ev	3.3425
PM7_Electronigativity_ev	-3.3425
PM7_Back_Donation_Energy_ev	-1.119625
PM7_Electrophilicity_ev	1.2473268114323992
OPENEYE_Name	(2~{S})-2-methanimidamidobutanedioate
SMILES	C(=N)NC(C(=O)[O-])CC(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H](NC=N)CC(=O)O
InChI	1/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/p-2/fC5H6N2O4/h6-7H/q-2
InChI_3D	1S/C5H8N2O4/c6-2-7-3(5(10)11)1-4(8)9/h2-3H,1H2,(H2,6,7)(H,8,9)(H,10,11)/t3-/m0/s1
AuxInfo	1/1/N:4,1,5,2,3,6,7,8,10,9,11/E:(8,9)(10,11)/F:m/E:m/rA:17cCCCCCNNO-O-OOHHHHHH/rB:;;s2;s3s4;w1;s1s5;s2;s3;d2;d3;s1;s4;s4;s5;s6;s7;/rC:;1,3.4641,0;-.866,2.2321,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;2,3.4641,0;-.866,3.2321,0;.5,4.3301,0;-1.7321,1.7321,0;.5,0,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,.866,0;
Duplicates	ChEBI18387_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18387_s0_p0_t0.sdf