CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5705 (2444)

Formula C₁₂H₂₀N₄O₂

MW 252.32

InChIKey CAWXEEYDBZRFPE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 0.5132

PSA 60.13

MR 71.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.99999

PM7_Total_Energy_ev -3079.98841

PM7_Electronic_Energy_ev -22192.3003

PM7_Dipole_Debye 5.5322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -0.326

PM7_COSMO_Area_square_ang 273.15

PM7_COSMO_Volue_cubic_ang 304.59

PM7_Electron_Affinity_ev 0.326

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 9.176

PM7_Global_Hardness_ev 4.588

PM7_Global_Softness_ev 0.21795989537925023

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.147

PM7_Electrophilicity_ev 2.6315819529206625

OPENEYE_Name 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

SMILES c1(nc(=O)n(c(=O)n1C)C2CCCCC2)N(C)C

Canonical_SMILES O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C

InChI 1/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

InChI_3D 1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

AuxInfo 1/0/N:11,12,10,4,5,6,7,8,9,1,2,3,13,16,14,15,17,18/E:(1,2)(5,6)(7,8)/rA:38nCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;;;;d1s2;s1s3s10;s2s3s9;s1s11s12;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;.8675,-1.5027,0;1.735,0,0;3.9304,-3.7739,0;2.9457,-3.5997,0;4.578,-3.0119,0;2.6051,-2.654,0;4.2375,-2.0662,0;3.2493,-1.8824,0;.8675,1.5077,0;-2.3827,.368,0;-1.5211,1.8705,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.5181,.8705,0;.8675,-2.5027,0;2.6025,.4974,0;4.3623,-4.0258,0;3.7582,-4.2433,0;2.9449,-4.0997,0;2.453,-3.6854,0;5.0122,-2.7638,0;4.8974,-3.3966,0;2.1717,-2.9034,0;2.2835,-2.2711,0;4.2412,-1.5662,0;4.7303,-1.982,0;3.4228,-1.4135,0;.3675,1.5077,0;1.3675,1.5077,0;.8675,2.0077,0;-2.1314,-.0643,0;-2.6339,.8002,0;-2.8149,.1167,0;-2.0211,1.869,0;-1.0211,1.872,0;-1.5225,2.3705,0;

Duplicates ChEBI5705

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5705.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5705.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5705.sdf

Formula	C₁₂H₂₀N₄O₂
MW	252.32
InChIKey	CAWXEEYDBZRFPE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	0.5132
PSA	60.13
MR	71.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.99999
PM7_Total_Energy_ev	-3079.98841
PM7_Electronic_Energy_ev	-22192.3003
PM7_Dipole_Debye	5.5322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-0.326
PM7_COSMO_Area_square_ang	273.15
PM7_COSMO_Volue_cubic_ang	304.59
PM7_Electron_Affinity_ev	0.326
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	9.176
PM7_Global_Hardness_ev	4.588
PM7_Global_Softness_ev	0.21795989537925023
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.147
PM7_Electrophilicity_ev	2.6315819529206625
OPENEYE_Name	3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione
SMILES	c1(nc(=O)n(c(=O)n1C)C2CCCCC2)N(C)C
Canonical_SMILES	O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C
InChI	1/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChI_3D	1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
AuxInfo	1/0/N:11,12,10,4,5,6,7,8,9,1,2,3,13,16,14,15,17,18/E:(1,2)(5,6)(7,8)/rA:38nCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;;;;d1s2;s1s3s10;s2s3s9;s1s11s12;d2;d3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;.8675,-1.5027,0;1.735,0,0;3.9304,-3.7739,0;2.9457,-3.5997,0;4.578,-3.0119,0;2.6051,-2.654,0;4.2375,-2.0662,0;3.2493,-1.8824,0;.8675,1.5077,0;-2.3827,.368,0;-1.5211,1.8705,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-1.5181,.8705,0;.8675,-2.5027,0;2.6025,.4974,0;4.3623,-4.0258,0;3.7582,-4.2433,0;2.9449,-4.0997,0;2.453,-3.6854,0;5.0122,-2.7638,0;4.8974,-3.3966,0;2.1717,-2.9034,0;2.2835,-2.2711,0;4.2412,-1.5662,0;4.7303,-1.982,0;3.4228,-1.4135,0;.3675,1.5077,0;1.3675,1.5077,0;.8675,2.0077,0;-2.1314,-.0643,0;-2.6339,.8002,0;-2.8149,.1167,0;-2.0211,1.869,0;-1.0211,1.872,0;-1.5225,2.3705,0;
Duplicates	ChEBI5705
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5705.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5705.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5705.sdf