CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4621 (1840)

Formula C₅H₁₂N₆O₃

MW 204.19

InChIKey OKNSZPQWMKXIEO-XAHMBQPONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 6

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.96

logP 0.5014

PSA 151.37

MR 44.5376

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.98186

PM7_Total_Energy_ev -2780.66931

PM7_Electronic_Energy_ev -14692.33954

PM7_Dipole_Debye 2.68433

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev 0.858

PM7_COSMO_Area_square_ang 234.92

PM7_COSMO_Volue_cubic_ang 227.73

PM7_Electron_Affinity_ev -0.858

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 10.698

PM7_Global_Hardness_ev 5.349

PM7_Global_Softness_ev 0.1869508319312021

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -1.33725

PM7_Electrophilicity_ev 1.8853132361189007

OPENEYE_Name 1,3-bis(ureidomethyl)urea

SMILES C(=O)(N)NCNC(=O)NCNC(=O)N

Canonical_SMILES O=C(NCNC(=O)N)NCNC(=O)N

InChI 1/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14)/f/h8-11H,6-7H2

InChI_3D 1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14)

AuxInfo 1/1/N:4,5,1,2,3,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/gE:(1,2)/F:m/E:m/rA:26nCCCCCNNNNNNOOOHHHHHHHHHHHH/rB:;;;;s1;s2;s1s4;s2s5;s3s4;s3s5;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;/rC:;-6,-1.7321,0;-3,0,0;-1.5,.866,0;-4.5,-.866,0;-.5,-.866,0;-6.5,-2.5981,0;-.5,.866,0;-5,-1.7321,0;-2.5,.866,0;-4,0,0;1,0,0;-6.5,-.866,0;-2.5,-.866,0;-1.5,1.366,0;-1.5,.366,0;-4.067,-1.116,0;-4.933,-.616,0;-.25,-1.299,0;-1,-.866,0;-7,-2.5981,0;-6.25,-3.0311,0;-.25,1.299,0;-4.75,-2.1651,0;-2.75,1.299,0;-4.25,.433,0;

Duplicates ChEBI4621

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4621.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4621.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4621.sdf

Formula	C₅H₁₂N₆O₃
MW	204.19
InChIKey	OKNSZPQWMKXIEO-XAHMBQPONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	6
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.96
logP	0.5014
PSA	151.37
MR	44.5376
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.98186
PM7_Total_Energy_ev	-2780.66931
PM7_Electronic_Energy_ev	-14692.33954
PM7_Dipole_Debye	2.68433
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	0.858
PM7_COSMO_Area_square_ang	234.92
PM7_COSMO_Volue_cubic_ang	227.73
PM7_Electron_Affinity_ev	-0.858
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	10.698
PM7_Global_Hardness_ev	5.349
PM7_Global_Softness_ev	0.1869508319312021
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-1.33725
PM7_Electrophilicity_ev	1.8853132361189007
OPENEYE_Name	1,3-bis(ureidomethyl)urea
SMILES	C(=O)(N)NCNC(=O)NCNC(=O)N
Canonical_SMILES	O=C(NCNC(=O)N)NCNC(=O)N
InChI	1/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14)/f/h8-11H,6-7H2
InChI_3D	1S/C5H12N6O3/c6-3(12)8-1-10-5(14)11-2-9-4(7)13/h1-2H2,(H3,6,8,12)(H3,7,9,13)(H2,10,11,14)
AuxInfo	1/1/N:4,5,1,2,3,6,7,8,9,10,11,12,13,14/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/gE:(1,2)/F:m/E:m/rA:26nCCCCCNNNNNNOOOHHHHHHHHHHHH/rB:;;;;s1;s2;s1s4;s2s5;s3s4;s3s5;d1;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;/rC:;-6,-1.7321,0;-3,0,0;-1.5,.866,0;-4.5,-.866,0;-.5,-.866,0;-6.5,-2.5981,0;-.5,.866,0;-5,-1.7321,0;-2.5,.866,0;-4,0,0;1,0,0;-6.5,-.866,0;-2.5,-.866,0;-1.5,1.366,0;-1.5,.366,0;-4.067,-1.116,0;-4.933,-.616,0;-.25,-1.299,0;-1,-.866,0;-7,-2.5981,0;-6.25,-3.0311,0;-.25,1.299,0;-4.75,-2.1651,0;-2.75,1.299,0;-4.25,.433,0;
Duplicates	ChEBI4621
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4621.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4621.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4621.sdf