CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183855_p7 (98614)

Formula C₃H₆N₃O₂

MW 116.1

InChIKey KVYKDNGUEZRPGJ-AWEHJKGINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -2.0382

PSA 77.05

MR 32.7028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 131.6274

PM7_Total_Energy_ev -1590.27882

PM7_Electronic_Energy_ev -6652.14712

PM7_Dipole_Debye 9.8384

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.214

PM7_LUMO_Energy_ev -6.203

PM7_COSMO_Area_square_ang 135.85

PM7_COSMO_Volue_cubic_ang 123.61

PM7_Electron_Affinity_ev 6.203

PM7_Ionization_Energy_ev 15.214

PM7_Energy_Gap_ev 9.011

PM7_Global_Hardness_ev 4.5055

PM7_Global_Softness_ev 0.2219509488403063

PM7_Chemical_Potential_ev -10.7085

PM7_Electronigativity_ev 10.7085

PM7_Back_Donation_Energy_ev -1.126375

PM7_Electrophilicity_ev 12.725776523138386

OPENEYE_Name (2,4-dioxoimidazolidin-1-yl)ammonium

SMILES C1(=O)CN(C(=O)N1)[NH3+]

Canonical_SMILES O=C1CN(C(=O)N1)[NH3+]

InChI 1/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)/p+1/fC3H6N3O2/h4-5H/q+1

InChI_3D 1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)/p+1

AuxInfo 1/1/N:3,1,2,6,4,5,7,8/F:m/rA:14nCCCNNN+OOHHHHHH/rB:;s1;s1s2;s2s3;s5;d1;d2;s3;s3;s4;s6;s6;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;.4992,2.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;

Duplicates ChEBI183855_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p7.sdf

Formula	C₃H₆N₃O₂
MW	116.1
InChIKey	KVYKDNGUEZRPGJ-AWEHJKGINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-2.0382
PSA	77.05
MR	32.7028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	131.6274
PM7_Total_Energy_ev	-1590.27882
PM7_Electronic_Energy_ev	-6652.14712
PM7_Dipole_Debye	9.8384
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.214
PM7_LUMO_Energy_ev	-6.203
PM7_COSMO_Area_square_ang	135.85
PM7_COSMO_Volue_cubic_ang	123.61
PM7_Electron_Affinity_ev	6.203
PM7_Ionization_Energy_ev	15.214
PM7_Energy_Gap_ev	9.011
PM7_Global_Hardness_ev	4.5055
PM7_Global_Softness_ev	0.2219509488403063
PM7_Chemical_Potential_ev	-10.7085
PM7_Electronigativity_ev	10.7085
PM7_Back_Donation_Energy_ev	-1.126375
PM7_Electrophilicity_ev	12.725776523138386
OPENEYE_Name	(2,4-dioxoimidazolidin-1-yl)ammonium
SMILES	C1(=O)CN(C(=O)N1)[NH3+]
Canonical_SMILES	O=C1CN(C(=O)N1)[NH3+]
InChI	1/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)/p+1/fC3H6N3O2/h4-5H/q+1
InChI_3D	1S/C3H5N3O2/c4-6-1-2(7)5-3(6)8/h1,4H2,(H,5,7,8)/p+1
AuxInfo	1/1/N:3,1,2,6,4,5,7,8/F:m/rA:14nCCCNNN+OOHHHHHH/rB:;s1;s1s2;s2s3;s5;d1;d2;s3;s3;s4;s6;s6;s6;/rC:;1.3131,.9519,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;.4992,2.5426,0;-.5889,-.8082,0;2.2646,1.2597,0;-.7634,.7488,0;-.5571,1.3846,0;1.2948,-.4048,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;
Duplicates	ChEBI183855_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183855_p7.sdf