CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15609_p0 (5011)

Formula C₂H₇N₃O

MW 89.1

InChIKey CKLDBLDTILPFHV-VVICWVDFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

Unbranched_Chain 3

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 -1.3

logP 0.3624

PSA 81.14

MR 20.5335

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.07134

PM7_Total_Energy_ev -1194.33462

PM7_Electronic_Energy_ev -4492.3341

PM7_Dipole_Debye 5.30028

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev 1.581

PM7_COSMO_Area_square_ang 123.71

PM7_COSMO_Volue_cubic_ang 108

PM7_Electron_Affinity_ev -1.581

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 11.517

PM7_Global_Hardness_ev 5.7585

PM7_Global_Softness_ev 0.17365633411478684

PM7_Chemical_Potential_ev -4.1775

PM7_Electronigativity_ev 4.1775

PM7_Back_Donation_Energy_ev -1.439625

PM7_Electrophilicity_ev 1.5152823000781455

OPENEYE_Name aminomethylurea

SMILES C(=O)(N)NCN

Canonical_SMILES NCNC(=O)N

InChI 1/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/f/h5H,4H2

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

AuxInfo 1/1/N:2,1,4,3,5,6/F:m/rA:13nCCNNNOHHHHHHH/rB:;s1;s2;s1s2;d1;s2;s2;s3;s3;s4;s4;s5;/rC:;0,1.7321,0;-.5,-.866,0;.5,2.5981,0;-.5,.866,0;1,0,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;.25,3.0311,0;1,2.5981,0;-1,.866,0;

Duplicates ChEBI15609_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p0.sdf

Formula	C₂H₇N₃O
MW	89.1
InChIKey	CKLDBLDTILPFHV-VVICWVDFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
Unbranched_Chain	3
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	-1.3
logP	0.3624
PSA	81.14
MR	20.5335
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.07134
PM7_Total_Energy_ev	-1194.33462
PM7_Electronic_Energy_ev	-4492.3341
PM7_Dipole_Debye	5.30028
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	1.581
PM7_COSMO_Area_square_ang	123.71
PM7_COSMO_Volue_cubic_ang	108
PM7_Electron_Affinity_ev	-1.581
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	11.517
PM7_Global_Hardness_ev	5.7585
PM7_Global_Softness_ev	0.17365633411478684
PM7_Chemical_Potential_ev	-4.1775
PM7_Electronigativity_ev	4.1775
PM7_Back_Donation_Energy_ev	-1.439625
PM7_Electrophilicity_ev	1.5152823000781455
OPENEYE_Name	aminomethylurea
SMILES	C(=O)(N)NCN
Canonical_SMILES	NCNC(=O)N
InChI	1/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)/f/h5H,4H2
InChI_3D	1S/C2H7N3O/c3-1-5-2(4)6/h1,3H2,(H3,4,5,6)
AuxInfo	1/1/N:2,1,4,3,5,6/F:m/rA:13nCCNNNOHHHHHHH/rB:;s1;s2;s1s2;d1;s2;s2;s3;s3;s4;s4;s5;/rC:;0,1.7321,0;-.5,-.866,0;.5,2.5981,0;-.5,.866,0;1,0,0;.433,1.4821,0;-.433,1.9821,0;-.25,-1.299,0;-1,-.866,0;.25,3.0311,0;1,2.5981,0;-1,.866,0;
Duplicates	ChEBI15609_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15609_p0.sdf