CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36956 (11982)

Formula C₄H₇N₅O₄

MW 189.13

InChIKey RVQZQLYGXXOJIM-KEXJAWJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 0.7259

PSA 156.41

MR 37.5179

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.56657

PM7_Total_Energy_ev -2699.13948

PM7_Electronic_Energy_ev -13049.30031

PM7_Dipole_Debye 5.72645

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.873

PM7_LUMO_Energy_ev -0.089

PM7_COSMO_Area_square_ang 205.5

PM7_COSMO_Volue_cubic_ang 195.45

PM7_Electron_Affinity_ev 0.089

PM7_Ionization_Energy_ev 10.873

PM7_Energy_Gap_ev 10.784

PM7_Global_Hardness_ev 5.392

PM7_Global_Softness_ev 0.18545994065281898

PM7_Chemical_Potential_ev -5.481

PM7_Electronigativity_ev 5.481

PM7_Back_Donation_Energy_ev -1.348

PM7_Electrophilicity_ev 2.7857345140949556

OPENEYE_Name 1-allophanoyl-3-carbamoyl-urea

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

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

InChI 1/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)/f/h7-9H,5-6H2

InChI_3D 1S/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:20nCCCCNNNNNOOOOHHHHHHH/rB:;;;s1;s2;s1s3;s2s4;s3s4;d1;d2;d3;d4;s5;s5;s6;s6;s7;s8;s9;/rC:;-4.5,2.5981,0;-1.5,.866,0;-3,1.7321,0;-.5,-.866,0;-5,3.4641,0;-.5,.866,0;-3.5,2.5981,0;-2,1.7321,0;1,0,0;-5,1.7321,0;-2,0,0;-3.5,.866,0;-.25,-1.299,0;-1,-.866,0;-4.75,3.8971,0;-5.5,3.4641,0;-.25,1.299,0;-3.25,3.0311,0;-1.75,2.1651,0;

Duplicates ChEBI36956

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36956.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36956.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36956.sdf

Formula	C₄H₇N₅O₄
MW	189.13
InChIKey	RVQZQLYGXXOJIM-KEXJAWJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	0.7259
PSA	156.41
MR	37.5179
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.56657
PM7_Total_Energy_ev	-2699.13948
PM7_Electronic_Energy_ev	-13049.30031
PM7_Dipole_Debye	5.72645
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.873
PM7_LUMO_Energy_ev	-0.089
PM7_COSMO_Area_square_ang	205.5
PM7_COSMO_Volue_cubic_ang	195.45
PM7_Electron_Affinity_ev	0.089
PM7_Ionization_Energy_ev	10.873
PM7_Energy_Gap_ev	10.784
PM7_Global_Hardness_ev	5.392
PM7_Global_Softness_ev	0.18545994065281898
PM7_Chemical_Potential_ev	-5.481
PM7_Electronigativity_ev	5.481
PM7_Back_Donation_Energy_ev	-1.348
PM7_Electrophilicity_ev	2.7857345140949556
OPENEYE_Name	1-allophanoyl-3-carbamoyl-urea
SMILES	C(=O)(N)NC(=O)NC(=O)NC(=O)N
Canonical_SMILES	O=C(NC(=O)N)NC(=O)NC(=O)N
InChI	1/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)/f/h7-9H,5-6H2
InChI_3D	1S/C4H7N5O4/c5-1(10)7-3(12)9-4(13)8-2(6)11/h(H7,5,6,7,8,9,10,11,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/F:m/E:m/rA:20nCCCCNNNNNOOOOHHHHHHH/rB:;;;s1;s2;s1s3;s2s4;s3s4;d1;d2;d3;d4;s5;s5;s6;s6;s7;s8;s9;/rC:;-4.5,2.5981,0;-1.5,.866,0;-3,1.7321,0;-.5,-.866,0;-5,3.4641,0;-.5,.866,0;-3.5,2.5981,0;-2,1.7321,0;1,0,0;-5,1.7321,0;-2,0,0;-3.5,.866,0;-.25,-1.299,0;-1,-.866,0;-4.75,3.8971,0;-5.5,3.4641,0;-.25,1.299,0;-3.25,3.0311,0;-1.75,2.1651,0;
Duplicates	ChEBI36956
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36956.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36956.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36956.sdf