CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38844_t0 (12507)

Formula C₉H₁₅N₃O

MW 181.24

InChIKey NQCPECCCWDWTJJ-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.93

logP 0.9245

PSA 48.99

MR 53.6447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.37356

PM7_Total_Energy_ev -2161.78181

PM7_Electronic_Energy_ev -13034.77046

PM7_Dipole_Debye 9.87865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev 0.274

PM7_COSMO_Area_square_ang 221.35

PM7_COSMO_Volue_cubic_ang 232.5

PM7_Electron_Affinity_ev -0.274

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -4.446

PM7_Electronigativity_ev 4.446

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 2.093952966101695

OPENEYE_Name 2-(diethylamino)-6-methyl-1~{H}-pyrimidin-4-one

SMILES c1c([nH]c(nc1=O)N(CC)CC)C

Canonical_SMILES CCN(c1nc(=O)cc([nH]1)C)CC

InChI 1/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)/f/h10H

InChI_3D 1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)

AuxInfo 1/1/N:6,7,5,8,9,1,2,3,4,11,10,12,13/E:(1,2)(4,5)/F:m/E:m/rA:28nCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s6;s7;s3d4;s2s4;s4s8s9;d3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.608,3.5026,0;4.3314,.4976,0;2.6052,2.5026,0;3.4668,1.0001,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;4.0802,.0653,0;4.5827,.9299,0;4.7637,.2463,0;3.1052,2.5011,0;2.1052,2.504,0;3.2156,.5678,0;3.7181,1.4324,0;.8674,2.0126,0;

Duplicates ChEBI38844_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38844_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38844_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38844_t0.sdf

Formula	C₉H₁₅N₃O
MW	181.24
InChIKey	NQCPECCCWDWTJJ-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.93
logP	0.9245
PSA	48.99
MR	53.6447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.37356
PM7_Total_Energy_ev	-2161.78181
PM7_Electronic_Energy_ev	-13034.77046
PM7_Dipole_Debye	9.87865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	0.274
PM7_COSMO_Area_square_ang	221.35
PM7_COSMO_Volue_cubic_ang	232.5
PM7_Electron_Affinity_ev	-0.274
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-4.446
PM7_Electronigativity_ev	4.446
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	2.093952966101695
OPENEYE_Name	2-(diethylamino)-6-methyl-1~{H}-pyrimidin-4-one
SMILES	c1c([nH]c(nc1=O)N(CC)CC)C
Canonical_SMILES	CCN(c1nc(=O)cc([nH]1)C)CC
InChI	1/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)/f/h10H
InChI_3D	1S/C9H15N3O/c1-4-12(5-2)9-10-7(3)6-8(13)11-9/h6H,4-5H2,1-3H3,(H,10,11,13)
AuxInfo	1/1/N:6,7,5,8,9,1,2,3,4,11,10,12,13/E:(1,2)(4,5)/F:m/E:m/rA:28nCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;s6;s7;s3d4;s2s4;s4s8s9;d3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s11;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;2.608,3.5026,0;4.3314,.4976,0;2.6052,2.5026,0;3.4668,1.0001,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;.8674,-1.4976,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.108,3.504,0;3.108,3.5011,0;2.6095,4.0026,0;4.0802,.0653,0;4.5827,.9299,0;4.7637,.2463,0;3.1052,2.5011,0;2.1052,2.504,0;3.2156,.5678,0;3.7181,1.4324,0;.8674,2.0126,0;
Duplicates	ChEBI38844_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38844_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38844_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38844_t0.sdf