CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28306_p7 (8144)

Formula CH₆N₃O

MW 76.08

InChIKey DUIOPKIIICUYRZ-GZVINPPGNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP -1.0972

PSA 82.76

MR 16.9842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.42958

PM7_Total_Energy_ev -1050.02706

PM7_Electronic_Energy_ev -3639.38034

PM7_Dipole_Debye 7.42393

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -15.047

PM7_LUMO_Energy_ev -5.766

PM7_COSMO_Area_square_ang 106.46

PM7_COSMO_Volue_cubic_ang 88.03

PM7_Electron_Affinity_ev 5.766

PM7_Ionization_Energy_ev 15.047

PM7_Energy_Gap_ev 9.281

PM7_Global_Hardness_ev 4.6405

PM7_Global_Softness_ev 0.21549402004094387

PM7_Chemical_Potential_ev -10.4065

PM7_Electronigativity_ev 10.4065

PM7_Back_Donation_Energy_ev -1.160125

PM7_Electrophilicity_ev 11.668488551880186

OPENEYE_Name ureidoammonium

SMILES C(=O)(N)N[NH3+]

Canonical_SMILES NC(=O)N[NH3+]

InChI 1/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/p+1/fCH6N3O/h3-4H,2H2/q+1

InChI_3D 1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/p+1

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:11nCNN+NOHHHHHH/rB:s1;;s1s3;d1;s2;s2;s3;s3;s4;s3;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-1,.866,0;.25,2.1651,0;

Duplicates ChEBI28306_p7;ChEBI82532_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p7.sdf

Formula	CH₆N₃O
MW	76.08
InChIKey	DUIOPKIIICUYRZ-GZVINPPGNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	-1.0972
PSA	82.76
MR	16.9842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.42958
PM7_Total_Energy_ev	-1050.02706
PM7_Electronic_Energy_ev	-3639.38034
PM7_Dipole_Debye	7.42393
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-15.047
PM7_LUMO_Energy_ev	-5.766
PM7_COSMO_Area_square_ang	106.46
PM7_COSMO_Volue_cubic_ang	88.03
PM7_Electron_Affinity_ev	5.766
PM7_Ionization_Energy_ev	15.047
PM7_Energy_Gap_ev	9.281
PM7_Global_Hardness_ev	4.6405
PM7_Global_Softness_ev	0.21549402004094387
PM7_Chemical_Potential_ev	-10.4065
PM7_Electronigativity_ev	10.4065
PM7_Back_Donation_Energy_ev	-1.160125
PM7_Electrophilicity_ev	11.668488551880186
OPENEYE_Name	ureidoammonium
SMILES	C(=O)(N)N[NH3+]
Canonical_SMILES	NC(=O)N[NH3+]
InChI	1/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/p+1/fCH6N3O/h3-4H,2H2/q+1
InChI_3D	1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/p+1
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:11nCNN+NOHHHHHH/rB:s1;;s1s3;d1;s2;s2;s3;s3;s4;s3;/rC:;-.5,-.866,0;0,1.7321,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0;-.433,1.9821,0;.433,1.4821,0;-1,.866,0;.25,2.1651,0;
Duplicates	ChEBI28306_p7;ChEBI82532_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p7.sdf