CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17247_t1 (6252)

Formula C₆H₁₀N₄O₂

MW 170.17

InChIKey DBFMBHXVWIURSV-AXOSNDEHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

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 -0.59

logP -0.6485

PSA 90.64

MR 44.3981

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.8979

PM7_Total_Energy_ev -2208.10469

PM7_Electronic_Energy_ev -11569.70652

PM7_Dipole_Debye 7.60822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.143

PM7_LUMO_Energy_ev -0.313

PM7_COSMO_Area_square_ang 195.2

PM7_COSMO_Volue_cubic_ang 193.87

PM7_Electron_Affinity_ev 0.313

PM7_Ionization_Energy_ev 10.143

PM7_Energy_Gap_ev 9.83

PM7_Global_Hardness_ev 4.915

PM7_Global_Softness_ev 0.2034587995930824

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -1.22875

PM7_Electrophilicity_ev 2.7804663275686674

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

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

Canonical_SMILES CC(Nc1nc(=O)[nH]c(=O)[nH]1)C

InChI 1/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)/f/h7-8,10H

InChI_3D 1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)

AuxInfo 1/1/N:4,5,6,1,2,3,10,7,8,9,11,12/E:(1,2)(5,6)(8,9)(11,12)/F:4,5,6,1,3,2,10,8,7,9,12,11/E:(1,2)/rA:22nCCCCCCNNNNOOHHHHHHHHHH/rB:;;;;s4s5;d1s2;s1s3;s2s3;s1s6;d2;d3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;-.8734,2.4974,0;-.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;-1.3734,2.496,0;-.3734,2.4989,0;-.8749,2.9974,0;-.3704,1.4989,0;.8675,1.0077,0;2.1676,-1.2558,0;-1.2998,.2462,0;

Duplicates ChEBI17247_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t1.sdf

Formula	C₆H₁₀N₄O₂
MW	170.17
InChIKey	DBFMBHXVWIURSV-AXOSNDEHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
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	-0.59
logP	-0.6485
PSA	90.64
MR	44.3981
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.8979
PM7_Total_Energy_ev	-2208.10469
PM7_Electronic_Energy_ev	-11569.70652
PM7_Dipole_Debye	7.60822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.143
PM7_LUMO_Energy_ev	-0.313
PM7_COSMO_Area_square_ang	195.2
PM7_COSMO_Volue_cubic_ang	193.87
PM7_Electron_Affinity_ev	0.313
PM7_Ionization_Energy_ev	10.143
PM7_Energy_Gap_ev	9.83
PM7_Global_Hardness_ev	4.915
PM7_Global_Softness_ev	0.2034587995930824
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-1.22875
PM7_Electrophilicity_ev	2.7804663275686674
OPENEYE_Name	6-(isopropylamino)-1~{H}-1,3,5-triazine-2,4-dione
SMILES	c1(nc(=O)[nH]c(=O)[nH]1)NC(C)C
Canonical_SMILES	CC(Nc1nc(=O)[nH]c(=O)[nH]1)C
InChI	1/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)/f/h7-8,10H
InChI_3D	1S/C6H10N4O2/c1-3(2)7-4-8-5(11)10-6(12)9-4/h3H,1-2H3,(H3,7,8,9,10,11,12)
AuxInfo	1/1/N:4,5,6,1,2,3,10,7,8,9,11,12/E:(1,2)(5,6)(8,9)(11,12)/F:4,5,6,1,3,2,10,8,7,9,12,11/E:(1,2)/rA:22nCCCCCCNNNNOOHHHHHHHHHH/rB:;;;;s4s5;d1s2;s1s3;s2s3;s1s6;d2;d3;s4;s4;s4;s5;s5;s5;s6;s8;s9;s10;/rC:;.8675,-1.5027,0;1.735,0,0;-1.8704,1.4945,0;-.8734,2.4974,0;-.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;-1.3734,2.496,0;-.3734,2.4989,0;-.8749,2.9974,0;-.3704,1.4989,0;.8675,1.0077,0;2.1676,-1.2558,0;-1.2998,.2462,0;
Duplicates	ChEBI17247_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17247_t1.sdf