CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8248 (3693)

Formula C₁₁H₁₈N₄O₂

MW 238.29

InChIKey YFGYUFNIOHWBOB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 1.2198

PSA 58.56

MR 65.762

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.3694

PM7_Total_Energy_ev -2929.41741

PM7_Electronic_Energy_ev -19721.7908

PM7_Dipole_Debye 1.9658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.015

PM7_COSMO_Area_square_ang 280

PM7_COSMO_Volue_cubic_ang 295.39

PM7_Electron_Affinity_ev 0.015

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.191

PM7_Electronigativity_ev 4.191

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.1030269396551726

OPENEYE_Name [2-(dimethylamino)-5,6-dimethyl-pyrimidin-4-yl] ~{N},~{N}-dimethylcarbamate

SMILES c1(c(nc(nc1OC(=O)N(C)C)N(C)C)C)C

Canonical_SMILES CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C

InChI 1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

InChI_3D 1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

AuxInfo 1/0/N:6,7,8,9,10,11,1,2,3,4,5,12,13,14,15,16,17/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s1;s2;;;;;s2d4;d3s4;s4s8s9;s5s10s11;d5;s3s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;-.8653,-.5012,0;-.8675,1.5026,0;2.6052,2.5026,0;3.4668,1.0001,0;.8674,-3.4976,0;2.5994,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7334,-2.9976,0;2.5994,-1.4976,0;.8674,-1.4976,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1052,2.504,0;3.1052,2.5011,0;2.6066,3.0026,0;3.7181,1.4324,0;3.8991,.7488,0;3.2156,.5678,0;.6174,-3.0646,0;1.1174,-3.9306,0;.4344,-3.7476,0;2.3494,-3.9306,0;2.8494,-3.0646,0;3.0325,-3.7476,0;

Duplicates ChEBI8248

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8248.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8248.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8248.sdf

Formula	C₁₁H₁₈N₄O₂
MW	238.29
InChIKey	YFGYUFNIOHWBOB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	1.2198
PSA	58.56
MR	65.762
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.3694
PM7_Total_Energy_ev	-2929.41741
PM7_Electronic_Energy_ev	-19721.7908
PM7_Dipole_Debye	1.9658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.015
PM7_COSMO_Area_square_ang	280
PM7_COSMO_Volue_cubic_ang	295.39
PM7_Electron_Affinity_ev	0.015
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.191
PM7_Electronigativity_ev	4.191
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.1030269396551726
OPENEYE_Name	[2-(dimethylamino)-5,6-dimethyl-pyrimidin-4-yl] ~{N},~{N}-dimethylcarbamate
SMILES	c1(c(nc(nc1OC(=O)N(C)C)N(C)C)C)C
Canonical_SMILES	CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
InChI	1/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
InChI_3D	1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3
AuxInfo	1/0/N:6,7,8,9,10,11,1,2,3,4,5,12,13,14,15,16,17/E:(3,4)(5,6)/rA:35nCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s1;s2;;;;;s2d4;d3s4;s4s8s9;s5s10s11;d5;s3s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.7334,-1.9976,0;-.8653,-.5012,0;-.8675,1.5026,0;2.6052,2.5026,0;3.4668,1.0001,0;.8674,-3.4976,0;2.5994,-3.4976,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;1.7334,-2.9976,0;2.5994,-1.4976,0;.8674,-1.4976,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1052,2.504,0;3.1052,2.5011,0;2.6066,3.0026,0;3.7181,1.4324,0;3.8991,.7488,0;3.2156,.5678,0;.6174,-3.0646,0;1.1174,-3.9306,0;.4344,-3.7476,0;2.3494,-3.9306,0;2.8494,-3.0646,0;3.0325,-3.7476,0;
Duplicates	ChEBI8248
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8248.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8248.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8248.sdf