CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15609_p7 (5012)

Formula C₂H₈N₃O

MW 90.1

InChIKey CKLDBLDTILPFHV-ZWIFJXSTNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 14

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 3

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 -1.64

logP -1.0547

PSA 82.76

MR 21.7912

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.81814

PM7_Total_Energy_ev -1201.23065

PM7_Electronic_Energy_ev -4780.86379

PM7_Dipole_Debye 6.51821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.593

PM7_LUMO_Energy_ev -3.98

PM7_COSMO_Area_square_ang 122.24

PM7_COSMO_Volue_cubic_ang 107.43

PM7_Electron_Affinity_ev 3.98

PM7_Ionization_Energy_ev 14.593

PM7_Energy_Gap_ev 10.613

PM7_Global_Hardness_ev 5.3065

PM7_Global_Softness_ev 0.1884481296523132

PM7_Chemical_Potential_ev -9.2865

PM7_Electronigativity_ev 9.2865

PM7_Back_Donation_Energy_ev -1.326625

PM7_Electrophilicity_ev 8.12579687647225

OPENEYE_Name ureidomethylammonium

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

Canonical_SMILES NC(=O)NC[NH3+]

InChI 1/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1/fC2H8N3O/h3,5H,4H2/q+1

InChI_3D 1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1

AuxInfo 1/1/N:2,1,4,3,5,6/F:m/rA:14nCCNN+NOHHHHHHHH/rB:;s1;s2;s1s2;d1;s2;s2;s3;s3;s4;s4;s5;s4;/rC:;-1.5,.866,0;-.5,-.866,0;-2.5,.866,0;-.5,.866,0;1,0,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;-2.5,.366,0;-2.5,1.366,0;-.25,1.299,0;-3,.866,0;

Duplicates ChEBI15609_p7;ChEBI57431

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p7.sdf

Formula	C₂H₈N₃O
MW	90.1
InChIKey	CKLDBLDTILPFHV-ZWIFJXSTNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	14
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	3
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	-1.64
logP	-1.0547
PSA	82.76
MR	21.7912
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.81814
PM7_Total_Energy_ev	-1201.23065
PM7_Electronic_Energy_ev	-4780.86379
PM7_Dipole_Debye	6.51821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.593
PM7_LUMO_Energy_ev	-3.98
PM7_COSMO_Area_square_ang	122.24
PM7_COSMO_Volue_cubic_ang	107.43
PM7_Electron_Affinity_ev	3.98
PM7_Ionization_Energy_ev	14.593
PM7_Energy_Gap_ev	10.613
PM7_Global_Hardness_ev	5.3065
PM7_Global_Softness_ev	0.1884481296523132
PM7_Chemical_Potential_ev	-9.2865
PM7_Electronigativity_ev	9.2865
PM7_Back_Donation_Energy_ev	-1.326625
PM7_Electrophilicity_ev	8.12579687647225
OPENEYE_Name	ureidomethylammonium
SMILES	C(=O)(N)NC[NH3+]
Canonical_SMILES	NC(=O)NC[NH3+]
InChI	1/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1/fC2H8N3O/h3,5H,4H2/q+1
InChI_3D	1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/p+1
AuxInfo	1/1/N:2,1,4,3,5,6/F:m/rA:14nCCNN+NOHHHHHHHH/rB:;s1;s2;s1s2;d1;s2;s2;s3;s3;s4;s4;s5;s4;/rC:;-1.5,.866,0;-.5,-.866,0;-2.5,.866,0;-.5,.866,0;1,0,0;-1.5,1.366,0;-1.5,.366,0;-.25,-1.299,0;-1,-.866,0;-2.5,.366,0;-2.5,1.366,0;-.25,1.299,0;-3,.866,0;
Duplicates	ChEBI15609_p7;ChEBI57431
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p7.sdf