CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27900_t1 (7900)

Formula C₅H₈N₄O₂

MW 156.14

InChIKey ILHRXTGGTUPFJR-BZTMKREHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.12

logP -1.037

PSA 90.64

MR 39.5911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.73546

PM7_Total_Energy_ev -2058.02245

PM7_Electronic_Energy_ev -10005.07746

PM7_Dipole_Debye 7.55829

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.137

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 178.67

PM7_COSMO_Volue_cubic_ang 170.84

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 10.137

PM7_Energy_Gap_ev 9.81

PM7_Global_Hardness_ev 4.905

PM7_Global_Softness_ev 0.2038735983690112

PM7_Chemical_Potential_ev -5.232

PM7_Electronigativity_ev 5.232

PM7_Back_Donation_Energy_ev -1.22625

PM7_Electrophilicity_ev 2.7904

OPENEYE_Name 6-(ethylamino)-1~{H}-1,3,5-triazine-2,4-dione

SMILES c1(nc(=O)[nH]c(=O)[nH]1)NCC

Canonical_SMILES CCNc1nc(=O)[nH]c(=O)[nH]1

InChI 1/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)/f/h6-7,9H

InChI_3D 1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)

AuxInfo 1/1/N:4,5,1,2,3,9,6,7,8,10,11/E:(4,5)(7,8)(10,11)/F:4,5,1,3,2,9,7,6,8,11,10/rA:19nCCCCCNNNNOOHHHHHHHH/rB:;;;s4;d1s2;s1s3;s2s3;s1s5;d2;d3;s4;s4;s4;s5;s5;s7;s8;s9;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;-.8704,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;-.3704,1.4989,0;-.8719,1.9974,0;.8675,1.0077,0;2.1676,-1.2558,0;-1.2998,.2462,0;

Duplicates ChEBI27900_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t1.sdf

Formula	C₅H₈N₄O₂
MW	156.14
InChIKey	ILHRXTGGTUPFJR-BZTMKREHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.12
logP	-1.037
PSA	90.64
MR	39.5911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.73546
PM7_Total_Energy_ev	-2058.02245
PM7_Electronic_Energy_ev	-10005.07746
PM7_Dipole_Debye	7.55829
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.137
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	178.67
PM7_COSMO_Volue_cubic_ang	170.84
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	10.137
PM7_Energy_Gap_ev	9.81
PM7_Global_Hardness_ev	4.905
PM7_Global_Softness_ev	0.2038735983690112
PM7_Chemical_Potential_ev	-5.232
PM7_Electronigativity_ev	5.232
PM7_Back_Donation_Energy_ev	-1.22625
PM7_Electrophilicity_ev	2.7904
OPENEYE_Name	6-(ethylamino)-1~{H}-1,3,5-triazine-2,4-dione
SMILES	c1(nc(=O)[nH]c(=O)[nH]1)NCC
Canonical_SMILES	CCNc1nc(=O)[nH]c(=O)[nH]1
InChI	1/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)/f/h6-7,9H
InChI_3D	1S/C5H8N4O2/c1-2-6-3-7-4(10)9-5(11)8-3/h2H2,1H3,(H3,6,7,8,9,10,11)
AuxInfo	1/1/N:4,5,1,2,3,9,6,7,8,10,11/E:(4,5)(7,8)(10,11)/F:4,5,1,3,2,9,7,6,8,11,10/rA:19nCCCCCNNNNOOHHHHHHHH/rB:;;;s4;d1s2;s1s3;s2s3;s1s5;d2;d3;s4;s4;s4;s5;s5;s7;s8;s9;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;-.8704,1.4974,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-1.8719,1.9945,0;-1.869,.9945,0;-2.3704,1.493,0;-.3704,1.4989,0;-.8719,1.9974,0;.8675,1.0077,0;2.1676,-1.2558,0;-1.2998,.2462,0;
Duplicates	ChEBI27900_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27900_t1.sdf