CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11100_s0 (9031)

Formula C₄H₆N₄O₃

MW 158.12

InChIKey POJWUDADGALRAB-BANUENCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.09

logP -0.431

PSA 113.32

MR 39.5485

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.49727

PM7_Total_Energy_ev -2203.72502

PM7_Electronic_Energy_ev -10265.85313

PM7_Dipole_Debye 4.12425

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 169.33

PM7_COSMO_Volue_cubic_ang 162.56

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 10.001

PM7_Global_Hardness_ev 5.0005

PM7_Global_Softness_ev 0.1999800019998

PM7_Chemical_Potential_ev -5.4195

PM7_Electronigativity_ev 5.4195

PM7_Back_Donation_Energy_ev -1.250125

PM7_Electrophilicity_ev 2.9368043445655436

OPENEYE_Name [(4~{S})-2,5-dioxoimidazolidin-4-yl]urea

SMILES C1(=O)C(NC(=O)N1)NC(=O)N

Canonical_SMILES NC(=O)N[C@H]1NC(=O)NC1=O

InChI 1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2

InChI_3D 1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1

AuxInfo 1/1/N:4,1,3,2,7,8,6,5,9,11,10/F:m/rA:17cCCCCNNNNOOOHHHHHH/rB:;;s1;s1s2;s2s4;s3;s3s4;d1;d2;d3;s4;s5;s6;s7;s7;s8;/rC:;1.3131,.9519,0;-2.0289,1.134,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-2.9427,.7279,0;-1.2203,.5457,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.9238,2.1285,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;-3.3471,1.022,0;-2.9953,.2306,0;-1.2729,.0485,0;

Duplicates DB11100_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11100_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11100_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11100_s0.sdf

Formula	C₄H₆N₄O₃
MW	158.12
InChIKey	POJWUDADGALRAB-BANUENCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.09
logP	-0.431
PSA	113.32
MR	39.5485
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.49727
PM7_Total_Energy_ev	-2203.72502
PM7_Electronic_Energy_ev	-10265.85313
PM7_Dipole_Debye	4.12425
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	169.33
PM7_COSMO_Volue_cubic_ang	162.56
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	10.001
PM7_Global_Hardness_ev	5.0005
PM7_Global_Softness_ev	0.1999800019998
PM7_Chemical_Potential_ev	-5.4195
PM7_Electronigativity_ev	5.4195
PM7_Back_Donation_Energy_ev	-1.250125
PM7_Electrophilicity_ev	2.9368043445655436
OPENEYE_Name	[(4~{S})-2,5-dioxoimidazolidin-4-yl]urea
SMILES	C1(=O)C(NC(=O)N1)NC(=O)N
Canonical_SMILES	NC(=O)N[C@H]1NC(=O)NC1=O
InChI	1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2
InChI_3D	1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/t1-/m0/s1
AuxInfo	1/1/N:4,1,3,2,7,8,6,5,9,11,10/F:m/rA:17cCCCCNNNNOOOHHHHHH/rB:;;s1;s1s2;s2s4;s3;s3s4;d1;d2;d3;s4;s5;s6;s7;s7;s8;/rC:;1.3131,.9519,0;-2.0289,1.134,0;-.3065,.9519,0;1.0014,0,0;.5007,1.5426,0;-2.9427,.7279,0;-1.2203,.5457,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.9238,2.1285,0;-.5571,1.3846,0;1.2948,-.4048,0;.4999,2.0426,0;-3.3471,1.022,0;-2.9953,.2306,0;-1.2729,.0485,0;
Duplicates	DB11100_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11100_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11100_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11100_s0.sdf