CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18138 (6852)

Formula C₂H₅N₃O₂

MW 103.08

InChIKey OHJMTUPIZMNBFR-LTSCCWNTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.29

logP 0.5249

PSA 98.21

MR 21.1225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.94775

PM7_Total_Energy_ev -1463.13402

PM7_Electronic_Energy_ev -5424.72016

PM7_Dipole_Debye 7.75008

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.644

PM7_LUMO_Energy_ev 0.806

PM7_COSMO_Area_square_ang 127.87

PM7_COSMO_Volue_cubic_ang 112.32

PM7_Electron_Affinity_ev -0.806

PM7_Ionization_Energy_ev 10.644

PM7_Energy_Gap_ev 11.45

PM7_Global_Hardness_ev 5.725

PM7_Global_Softness_ev 0.17467248908296942

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.43125

PM7_Electrophilicity_ev 2.113236768558952

OPENEYE_Name carbamoylurea

SMILES C(=O)(N)NC(=O)N

Canonical_SMILES NC(=O)NC(=O)N

InChI 1/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)/f/h5H,3-4H2

InChI_3D 1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:12nCCNNNOOHHHHH/rB:;s1;s2;s1s2;d1;d2;s3;s3;s4;s4;s5;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-.25,-1.299,0;-1,-.866,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;

Duplicates ChEBI18138

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18138.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18138.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18138.sdf

Formula	C₂H₅N₃O₂
MW	103.08
InChIKey	OHJMTUPIZMNBFR-LTSCCWNTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.29
logP	0.5249
PSA	98.21
MR	21.1225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.94775
PM7_Total_Energy_ev	-1463.13402
PM7_Electronic_Energy_ev	-5424.72016
PM7_Dipole_Debye	7.75008
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.644
PM7_LUMO_Energy_ev	0.806
PM7_COSMO_Area_square_ang	127.87
PM7_COSMO_Volue_cubic_ang	112.32
PM7_Electron_Affinity_ev	-0.806
PM7_Ionization_Energy_ev	10.644
PM7_Energy_Gap_ev	11.45
PM7_Global_Hardness_ev	5.725
PM7_Global_Softness_ev	0.17467248908296942
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.43125
PM7_Electrophilicity_ev	2.113236768558952
OPENEYE_Name	carbamoylurea
SMILES	C(=O)(N)NC(=O)N
Canonical_SMILES	NC(=O)NC(=O)N
InChI	1/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)/f/h5H,3-4H2
InChI_3D	1S/C2H5N3O2/c3-1(6)5-2(4)7/h(H5,3,4,5,6,7)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:12nCCNNNOOHHHHH/rB:;s1;s2;s1s2;d1;d2;s3;s3;s4;s4;s5;/rC:;0,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-.5,.866,0;1,0,0;1,1.7321,0;-.25,-1.299,0;-1,-.866,0;-1,2.5981,0;-.25,3.0311,0;-1,.866,0;
Duplicates	ChEBI18138
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18138.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18138.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18138.sdf