CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28470_p7 (8233)

Formula C₃H₅N₂O

MW 85.09

InChIKey CAAMSDWKXXPUJR-UMZQZOAINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 11

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.93

logP -0.8769

PSA 52.95

MR 29.3114

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.47383

PM7_Total_Energy_ev -1096.12327

PM7_Electronic_Energy_ev -4031.23006

PM7_Dipole_Debye 5.86259

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.994

PM7_LUMO_Energy_ev -6.032

PM7_COSMO_Area_square_ang 112.75

PM7_COSMO_Volue_cubic_ang 97.67

PM7_Electron_Affinity_ev 6.032

PM7_Ionization_Energy_ev 15.994

PM7_Energy_Gap_ev 9.962

PM7_Global_Hardness_ev 4.981

PM7_Global_Softness_ev 0.2007628990162618

PM7_Chemical_Potential_ev -11.013

PM7_Electronigativity_ev 11.013

PM7_Back_Donation_Energy_ev -1.24525

PM7_Electrophilicity_ev 12.174881449508131

OPENEYE_Name 1,4-dihydroimidazol-3-ium-5-one

SMILES C1=[NH+]CC(=O)N1

Canonical_SMILES C1[NH]=CNC1=O

InChI 1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/p+1/fC3H5N2O/h4-5H/q+1

InChI_3D 1S/C3H5N2O/c6-3-1-4-2-5-3/h2,4H,1H2,(H,5,6)

AuxInfo 1/1/N:3,1,2,4,5,6/F:m/rA:11nCCCN+NOHHHHH/rB:;s2;d1s3;s1s2;d2;s1;s3;s3;s5;s4;/rC:1.3131,.9519,0;;-.3065,.9519,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;1.7888,1.1058,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates ChEBI28470_p7;ChEBI51023_p0_t1;ChEBI51023_p7_t0;ChEBI51023_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p7.sdf

Formula	C₃H₅N₂O
MW	85.09
InChIKey	CAAMSDWKXXPUJR-UMZQZOAINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	11
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.93
logP	-0.8769
PSA	52.95
MR	29.3114
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.47383
PM7_Total_Energy_ev	-1096.12327
PM7_Electronic_Energy_ev	-4031.23006
PM7_Dipole_Debye	5.86259
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.994
PM7_LUMO_Energy_ev	-6.032
PM7_COSMO_Area_square_ang	112.75
PM7_COSMO_Volue_cubic_ang	97.67
PM7_Electron_Affinity_ev	6.032
PM7_Ionization_Energy_ev	15.994
PM7_Energy_Gap_ev	9.962
PM7_Global_Hardness_ev	4.981
PM7_Global_Softness_ev	0.2007628990162618
PM7_Chemical_Potential_ev	-11.013
PM7_Electronigativity_ev	11.013
PM7_Back_Donation_Energy_ev	-1.24525
PM7_Electrophilicity_ev	12.174881449508131
OPENEYE_Name	1,4-dihydroimidazol-3-ium-5-one
SMILES	C1=[NH+]CC(=O)N1
Canonical_SMILES	C1[NH]=CNC1=O
InChI	1/C3H4N2O/c6-3-1-4-2-5-3/h2H,1H2,(H,4,5,6)/p+1/fC3H5N2O/h4-5H/q+1
InChI_3D	1S/C3H5N2O/c6-3-1-4-2-5-3/h2,4H,1H2,(H,5,6)
AuxInfo	1/1/N:3,1,2,4,5,6/F:m/rA:11nCCCN+NOHHHHH/rB:;s2;d1s3;s1s2;d2;s1;s3;s3;s5;s4;/rC:1.3131,.9519,0;;-.3065,.9519,0;.5007,1.5426,0;1.0014,0,0;-.5889,-.8082,0;1.7888,1.1058,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	ChEBI28470_p7;ChEBI51023_p0_t1;ChEBI51023_p7_t0;ChEBI51023_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28470_p7.sdf