CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16481 (5673)

Formula C₂H₆N₂O₂

MW 90.08

InChIKey VGGLHLAESQEWCR-DMIPHJPLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.08

logP -0.3043

PSA 75.35

MR 18.9879

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.81416

PM7_Total_Energy_ev -1290.05943

PM7_Electronic_Energy_ev -4564.10097

PM7_Dipole_Debye 2.67719

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev 1.496

PM7_COSMO_Area_square_ang 119.53

PM7_COSMO_Volue_cubic_ang 102.93

PM7_Electron_Affinity_ev -1.496

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 11.238

PM7_Global_Hardness_ev 5.619

PM7_Global_Softness_ev 0.1779676098949991

PM7_Chemical_Potential_ev -4.123

PM7_Electronigativity_ev 4.123

PM7_Back_Donation_Energy_ev -1.40475

PM7_Electrophilicity_ev 1.512647179213383

OPENEYE_Name hydroxymethylurea

SMILES C(=O)(N)NCO

Canonical_SMILES NC(=O)NCO

InChI 1/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)/f/h4H,3H2

InChI_3D 1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)

AuxInfo 1/1/N:2,1,3,4,6,5/F:m/rA:12nCCNNOOHHHHHH/rB:;s1;s1s2;d1;s2;s2;s2;s3;s3;s4;s6;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;.5,2.5981,0;-.433,1.9821,0;.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;.25,3.0311,0;

Duplicates ChEBI16481

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16481.sdf

Formula	C₂H₆N₂O₂
MW	90.08
InChIKey	VGGLHLAESQEWCR-DMIPHJPLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.08
logP	-0.3043
PSA	75.35
MR	18.9879
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.81416
PM7_Total_Energy_ev	-1290.05943
PM7_Electronic_Energy_ev	-4564.10097
PM7_Dipole_Debye	2.67719
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	1.496
PM7_COSMO_Area_square_ang	119.53
PM7_COSMO_Volue_cubic_ang	102.93
PM7_Electron_Affinity_ev	-1.496
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	11.238
PM7_Global_Hardness_ev	5.619
PM7_Global_Softness_ev	0.1779676098949991
PM7_Chemical_Potential_ev	-4.123
PM7_Electronigativity_ev	4.123
PM7_Back_Donation_Energy_ev	-1.40475
PM7_Electrophilicity_ev	1.512647179213383
OPENEYE_Name	hydroxymethylurea
SMILES	C(=O)(N)NCO
Canonical_SMILES	NC(=O)NCO
InChI	1/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)/f/h4H,3H2
InChI_3D	1S/C2H6N2O2/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)
AuxInfo	1/1/N:2,1,3,4,6,5/F:m/rA:12nCCNNOOHHHHHH/rB:;s1;s1s2;d1;s2;s2;s2;s3;s3;s4;s6;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;.5,2.5981,0;-.433,1.9821,0;.433,1.4821,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;.25,3.0311,0;
Duplicates	ChEBI16481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16481.sdf