CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11041_p0_t0 (4793)

Formula C₆H₈N₂O₃

MW 156.14

InChIKey HEXMLHKQVUFYME-AUDIXQRPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.53

logP -0.8577

PSA 78.76

MR 44.5415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.13956

PM7_Total_Energy_ev -2103.10938

PM7_Electronic_Energy_ev -9839.86368

PM7_Dipole_Debye 7.50664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.208

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 179.75

PM7_COSMO_Volue_cubic_ang 177.08

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 10.208

PM7_Energy_Gap_ev 9.659

PM7_Global_Hardness_ev 4.8295

PM7_Global_Softness_ev 0.20706077233668083

PM7_Chemical_Potential_ev -5.3785

PM7_Electronigativity_ev 5.3785

PM7_Back_Donation_Energy_ev -1.207375

PM7_Electrophilicity_ev 2.994954161921524

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

SMILES C1=NC(=O)C(N1)CCC(=O)O

Canonical_SMILES OC(=O)CC[C@@H]1NC=NC1=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/h7,9H

InChI_3D 1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1

AuxInfo 1/1/N:6,5,1,4,3,2,8,7,10,11,9/E:(9,10)/F:6,5,1,4,3,2,8,7,11,10,9/rA:19cCCCCCCNNOOOHHHHHHHH/rB:;;s2;s3;s4s5;d1s2;s1s4;d2;d3;s3;s1;s4;s5;s5;s6;s6;s8;s11;/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;-.5889,-.8082,0;-4.5419,.0171,0;-3.8384,-1.5657,0;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;.4999,2.0426,0;-4.2953,-1.7687,0;

Duplicates ChEBI11041_p0_t0;ChEBI27384_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t0.sdf

Formula	C₆H₈N₂O₃
MW	156.14
InChIKey	HEXMLHKQVUFYME-AUDIXQRPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.53
logP	-0.8577
PSA	78.76
MR	44.5415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.13956
PM7_Total_Energy_ev	-2103.10938
PM7_Electronic_Energy_ev	-9839.86368
PM7_Dipole_Debye	7.50664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.208
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	179.75
PM7_COSMO_Volue_cubic_ang	177.08
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	10.208
PM7_Energy_Gap_ev	9.659
PM7_Global_Hardness_ev	4.8295
PM7_Global_Softness_ev	0.20706077233668083
PM7_Chemical_Potential_ev	-5.3785
PM7_Electronigativity_ev	5.3785
PM7_Back_Donation_Energy_ev	-1.207375
PM7_Electrophilicity_ev	2.994954161921524
OPENEYE_Name	3-[(5~{S})-4-oxo-1,5-dihydroimidazol-5-yl]propanoic acid
SMILES	C1=NC(=O)C(N1)CCC(=O)O
Canonical_SMILES	OC(=O)CC[C@@H]1NC=NC1=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/h7,9H
InChI_3D	1S/C6H8N2O3/c9-5(10)2-1-4-6(11)8-3-7-4/h3-4H,1-2H2,(H,9,10)(H,7,8,11)/t4-/m0/s1
AuxInfo	1/1/N:6,5,1,4,3,2,8,7,10,11,9/E:(9,10)/F:6,5,1,4,3,2,8,7,11,10,9/rA:19cCCCCCCNNOOOHHHHHHHH/rB:;;s2;s3;s4s5;d1s2;s1s4;d2;d3;s3;s1;s4;s5;s5;s6;s6;s8;s11;/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;-.5889,-.8082,0;-4.5419,.0171,0;-3.8384,-1.5657,0;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;.4999,2.0426,0;-4.2953,-1.7687,0;
Duplicates	ChEBI11041_p0_t0;ChEBI27384_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/ChEBI11041_p0_t0.sdf