CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44383 (13363)

Formula C₂H₆N₂O

MW 74.08

InChIKey XGEGHDBEHXKFPX-DMIPHJPLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP 0.3757

PSA 55.12

MR 17.8261

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.22723

PM7_Total_Energy_ev -994.83752

PM7_Electronic_Energy_ev -3404.56751

PM7_Dipole_Debye 4.46148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev 1.722

PM7_COSMO_Area_square_ang 109.72

PM7_COSMO_Volue_cubic_ang 92.98

PM7_Electron_Affinity_ev -1.722

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 11.362

PM7_Global_Hardness_ev 5.681

PM7_Global_Softness_ev 0.17602534765006161

PM7_Chemical_Potential_ev -3.959

PM7_Electronigativity_ev 3.959

PM7_Back_Donation_Energy_ev -1.42025

PM7_Electrophilicity_ev 1.3794825734905827

OPENEYE_Name methylurea

SMILES C(=O)(N)NC

Canonical_SMILES CNC(=O)N

InChI 1/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)/f/h4H,3H2

InChI_3D 1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)

AuxInfo 1/1/N:2,1,3,4,5/F:m/rA:11nCCNNOHHHHHH/rB:;s1;s1s2;d1;s2;s2;s2;s3;s3;s4;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;

Duplicates ChEBI44383

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44383.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44383.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44383.sdf

Formula	C₂H₆N₂O
MW	74.08
InChIKey	XGEGHDBEHXKFPX-DMIPHJPLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	0.3757
PSA	55.12
MR	17.8261
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.22723
PM7_Total_Energy_ev	-994.83752
PM7_Electronic_Energy_ev	-3404.56751
PM7_Dipole_Debye	4.46148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	1.722
PM7_COSMO_Area_square_ang	109.72
PM7_COSMO_Volue_cubic_ang	92.98
PM7_Electron_Affinity_ev	-1.722
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	11.362
PM7_Global_Hardness_ev	5.681
PM7_Global_Softness_ev	0.17602534765006161
PM7_Chemical_Potential_ev	-3.959
PM7_Electronigativity_ev	3.959
PM7_Back_Donation_Energy_ev	-1.42025
PM7_Electrophilicity_ev	1.3794825734905827
OPENEYE_Name	methylurea
SMILES	C(=O)(N)NC
Canonical_SMILES	CNC(=O)N
InChI	1/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)/f/h4H,3H2
InChI_3D	1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
AuxInfo	1/1/N:2,1,3,4,5/F:m/rA:11nCCNNOHHHHHH/rB:;s1;s1s2;d1;s2;s2;s2;s3;s3;s4;/rC:;0,1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.25,-1.299,0;-1,-.866,0;-1,.866,0;
Duplicates	ChEBI44383
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44383.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44383.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044250-0000044499/ChEBI44383.sdf