CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28306_p0 (8143)

Formula CH₅N₃O

MW 75.07

InChIKey DUIOPKIIICUYRZ-QNIGSVHNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.65

logP 0.3199

PSA 81.14

MR 15.7265

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.75934

PM7_Total_Energy_ev -1044.01366

PM7_Electronic_Energy_ev -3450.43982

PM7_Dipole_Debye 3.22656

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.039

PM7_LUMO_Energy_ev 0.968

PM7_COSMO_Area_square_ang 104.98

PM7_COSMO_Volue_cubic_ang 87.93

PM7_Electron_Affinity_ev -0.968

PM7_Ionization_Energy_ev 10.039

PM7_Energy_Gap_ev 11.007

PM7_Global_Hardness_ev 5.5035

PM7_Global_Softness_ev 0.18170255292086854

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.375875

PM7_Electrophilicity_ev 1.868879826474062

OPENEYE_Name aminourea

SMILES C(=O)(N)NN

Canonical_SMILES NNC(=O)N

InChI 1/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/f/h4H,2H2

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

AuxInfo 1/1/N:1,2,3,4,5/F:m/rA:10nCNNNOHHHHH/rB:s1;;s1s3;d1;s2;s2;s3;s3;s4;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0;-1.75,1.299,0;-1.75,.433,0;-.25,1.299,0;

Duplicates ChEBI28306_p0;ChEBI82532_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p0.sdf

Formula	CH₅N₃O
MW	75.07
InChIKey	DUIOPKIIICUYRZ-QNIGSVHNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.65
logP	0.3199
PSA	81.14
MR	15.7265
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.75934
PM7_Total_Energy_ev	-1044.01366
PM7_Electronic_Energy_ev	-3450.43982
PM7_Dipole_Debye	3.22656
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.039
PM7_LUMO_Energy_ev	0.968
PM7_COSMO_Area_square_ang	104.98
PM7_COSMO_Volue_cubic_ang	87.93
PM7_Electron_Affinity_ev	-0.968
PM7_Ionization_Energy_ev	10.039
PM7_Energy_Gap_ev	11.007
PM7_Global_Hardness_ev	5.5035
PM7_Global_Softness_ev	0.18170255292086854
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.375875
PM7_Electrophilicity_ev	1.868879826474062
OPENEYE_Name	aminourea
SMILES	C(=O)(N)NN
Canonical_SMILES	NNC(=O)N
InChI	1/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)/f/h4H,2H2
InChI_3D	1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)
AuxInfo	1/1/N:1,2,3,4,5/F:m/rA:10nCNNNOHHHHH/rB:s1;;s1s3;d1;s2;s2;s3;s3;s4;/rC:;-.5,-.866,0;-1.5,.866,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0;-1.75,1.299,0;-1.75,.433,0;-.25,1.299,0;
Duplicates	ChEBI28306_p0;ChEBI82532_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028250-0000028499/ChEBI28306_p0.sdf