CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48427_s0_p0_t0 (13983)

Formula C₅H₈N₂O₄

MW 160.13

InChIKey XTPIFIMCFHNJOH-GHCRDCFNNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -7.13

logP -0.3984

PSA 110.48

MR 36.085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.19005

PM7_Total_Energy_ev -2275.74313

PM7_Electronic_Energy_ev -10689.33974

PM7_Dipole_Debye 2.89423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.646

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 178.75

PM7_COSMO_Volue_cubic_ang 179.63

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 9.646

PM7_Energy_Gap_ev 9.759

PM7_Global_Hardness_ev 4.8795

PM7_Global_Softness_ev 0.2049390306383851

PM7_Chemical_Potential_ev -4.7665

PM7_Electronigativity_ev 4.7665

PM7_Back_Donation_Energy_ev -1.219875

PM7_Electrophilicity_ev 2.328058433241111

OPENEYE_Name (2~{S})-2-methanimidamidobutanedioic acid

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)/f/h6-8,10H

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:4,1,5,2,3,6,7,10,8,11,9/rA:19cCCCCCNNOOOOHHHHHHHH/rB:;;s2;s3s4;w1;s1s5;d2;d3;s2;s3;s1;s4;s4;s5;s6;s7;s10;s11;/rC:;1,3.4641,0;-.866,2.2321,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;.5,4.3301,0;-1.7321,1.7321,0;2,3.4641,0;-.866,3.2321,0;.5,0,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,.866,0;2.25,3.8971,0;-1.299,3.4821,0;

Duplicates ChEBI48427_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48427_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48427_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48427_s0_p0_t0.sdf

Formula	C₅H₈N₂O₄
MW	160.13
InChIKey	XTPIFIMCFHNJOH-GHCRDCFNNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-7.13
logP	-0.3984
PSA	110.48
MR	36.085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.19005
PM7_Total_Energy_ev	-2275.74313
PM7_Electronic_Energy_ev	-10689.33974
PM7_Dipole_Debye	2.89423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.646
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	178.75
PM7_COSMO_Volue_cubic_ang	179.63
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	9.646
PM7_Energy_Gap_ev	9.759
PM7_Global_Hardness_ev	4.8795
PM7_Global_Softness_ev	0.2049390306383851
PM7_Chemical_Potential_ev	-4.7665
PM7_Electronigativity_ev	4.7665
PM7_Back_Donation_Energy_ev	-1.219875
PM7_Electrophilicity_ev	2.328058433241111
OPENEYE_Name	(2~{S})-2-methanimidamidobutanedioic acid
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)/f/h6-8,10H
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:4,1,5,2,3,6,7,10,8,11,9/rA:19cCCCCCNNOOOOHHHHHHHH/rB:;;s2;s3s4;w1;s1s5;d2;d3;s2;s3;s1;s4;s4;s5;s6;s7;s10;s11;/rC:;1,3.4641,0;-.866,2.2321,0;.5,2.5981,0;0,1.7321,0;-.5,-.866,0;-.5,.866,0;.5,4.3301,0;-1.7321,1.7321,0;2,3.4641,0;-.866,3.2321,0;.5,0,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.25,-1.299,0;-1,.866,0;2.25,3.8971,0;-1.299,3.4821,0;
Duplicates	ChEBI48427_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48427_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48427_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048250-0000048499/ChEBI48427_s0_p0_t0.sdf