CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11041_p0_t1 (4794)

Formula C₆H₈N₂O₃

MW 156.14

InChIKey HEXMLHKQVUFYME-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP -0.6435

PSA 90.25

MR 45.5042

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.9607

PM7_Total_Energy_ev -2101.94708

PM7_Electronic_Energy_ev -10319.11385

PM7_Dipole_Debye 10.46356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.87

PM7_LUMO_Energy_ev -1.952

PM7_COSMO_Area_square_ang 169.83

PM7_COSMO_Volue_cubic_ang 172.23

PM7_Electron_Affinity_ev 1.952

PM7_Ionization_Energy_ev 8.87

PM7_Energy_Gap_ev 6.918

PM7_Global_Hardness_ev 3.459

PM7_Global_Softness_ev 0.28910089621277824

PM7_Chemical_Potential_ev -5.411

PM7_Electronigativity_ev 5.411

PM7_Back_Donation_Energy_ev -0.86475

PM7_Electrophilicity_ev 4.232281150621567

OPENEYE_Name 3-[(4~{S})-5-oxo-1,4-dihydroimidazol-3-ium-4-yl]propanoate

SMILES C1=[NH+]C(C(=O)N1)CCC(=O)[O-]

Canonical_SMILES OC(=O)CC[C@@H]1[NH]=CNC1=O

InChI 1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/f/h7-8H

InChI_3D 1S/C6H9N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4,7H,1-2H2,(H,8,11)(H,9,10)/t4-/m0/s1

AuxInfo 1/1/N:6,5,1,4,3,2,8,7,9,11,10/E:(9,10)/F:m/E:m/rA:19cCCCCCCNN+O-OOHHHHHHHH/rB:;;s2;s3;s4s5;s1s2;d1s4;s3;d2;d3;s1;s4;s5;s5;s6;s6;s7;s8;/rC:1.3131,.9519,0;;-3.7333,-.5712,0;-.3065,.9519,0;-2.8195,-.165,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;-3.8384,-1.5657,0;-.5889,-.8082,0;-4.5419,.0171,0;1.7888,1.1058,0;-.5571,1.3846,0;-3.0225,.2919,0;-2.6164,-.6219,0;-1.7026,-.2158,0;-2.1087,.698,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI11041_p0_t1;ChEBI11041_p7_t0;ChEBI11041_p7_t1;ChEBI27384_s0_p0_t1;ChEBI27384_s0_p7_t0;ChEBI27384_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t1.sdf

Formula	C₆H₈N₂O₃
MW	156.14
InChIKey	HEXMLHKQVUFYME-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	-0.6435
PSA	90.25
MR	45.5042
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.9607
PM7_Total_Energy_ev	-2101.94708
PM7_Electronic_Energy_ev	-10319.11385
PM7_Dipole_Debye	10.46356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.87
PM7_LUMO_Energy_ev	-1.952
PM7_COSMO_Area_square_ang	169.83
PM7_COSMO_Volue_cubic_ang	172.23
PM7_Electron_Affinity_ev	1.952
PM7_Ionization_Energy_ev	8.87
PM7_Energy_Gap_ev	6.918
PM7_Global_Hardness_ev	3.459
PM7_Global_Softness_ev	0.28910089621277824
PM7_Chemical_Potential_ev	-5.411
PM7_Electronigativity_ev	5.411
PM7_Back_Donation_Energy_ev	-0.86475
PM7_Electrophilicity_ev	4.232281150621567
OPENEYE_Name	3-[(4~{S})-5-oxo-1,4-dihydroimidazol-3-ium-4-yl]propanoate
SMILES	C1=[NH+]C(C(=O)N1)CCC(=O)[O-]
Canonical_SMILES	OC(=O)CC[C@@H]1[NH]=CNC1=O
InChI	1/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/f/h7-8H
InChI_3D	1S/C6H9N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4,7H,1-2H2,(H,8,11)(H,9,10)/t4-/m0/s1
AuxInfo	1/1/N:6,5,1,4,3,2,8,7,9,11,10/E:(9,10)/F:m/E:m/rA:19cCCCCCCNN+O-OOHHHHHHHH/rB:;;s2;s3;s4s5;s1s2;d1s4;s3;d2;d3;s1;s4;s5;s5;s6;s6;s7;s8;/rC:1.3131,.9519,0;;-3.7333,-.5712,0;-.3065,.9519,0;-2.8195,-.165,0;-1.9057,.2411,0;1.0014,0,0;.5007,1.5426,0;-3.8384,-1.5657,0;-.5889,-.8082,0;-4.5419,.0171,0;1.7888,1.1058,0;-.5571,1.3846,0;-3.0225,.2919,0;-2.6164,-.6219,0;-1.7026,-.2158,0;-2.1087,.698,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI11041_p0_t1;ChEBI11041_p7_t0;ChEBI11041_p7_t1;ChEBI27384_s0_p0_t1;ChEBI27384_s0_p7_t0;ChEBI27384_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t1.sdf