CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38546_t1 (12380)

Formula C₈H₁₃N₃O

MW 167.21

InChIKey MUEHLDAHWSCFAG-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

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 0.43

logP 0.4527

PSA 48.99

MR 48.9967

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.70554

PM7_Total_Energy_ev -2012.20914

PM7_Electronic_Energy_ev -11399.92498

PM7_Dipole_Debye 4.96728

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.574

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 205.35

PM7_COSMO_Volue_cubic_ang 208.7

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.574

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.0486620992761115

OPENEYE_Name 2-(dimethylamino)-4,5-dimethyl-1~{H}-pyrimidin-6-one

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

Canonical_SMILES CN(c1nc(C)c(c(=O)[nH]1)C)C

InChI 1/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)/f/h10H

InChI_3D 1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,9,10,11,12/E:(3,4)/F:m/E:m/rA:25nCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;;;s2d4;s3s4;s4s7s8;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-1.4976,0;3.4668,1.0001,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8675,1.5026,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;3.1052,2.5011,0;2.6066,3.0026,0;2.1052,2.504,0;.8674,2.0126,0;

Duplicates ChEBI38546_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t1.sdf

Formula	C₈H₁₃N₃O
MW	167.21
InChIKey	MUEHLDAHWSCFAG-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
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	0.43
logP	0.4527
PSA	48.99
MR	48.9967
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.70554
PM7_Total_Energy_ev	-2012.20914
PM7_Electronic_Energy_ev	-11399.92498
PM7_Dipole_Debye	4.96728
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.574
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	205.35
PM7_COSMO_Volue_cubic_ang	208.7
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.574
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.0486620992761115
OPENEYE_Name	2-(dimethylamino)-4,5-dimethyl-1~{H}-pyrimidin-6-one
SMILES	c1(c(nc([nH]c1=O)N(C)C)C)C
Canonical_SMILES	CN(c1nc(C)c(c(=O)[nH]1)C)C
InChI	1/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)/f/h10H
InChI_3D	1S/C8H13N3O/c1-5-6(2)9-8(11(3)4)10-7(5)12/h1-4H3,(H,9,10,12)
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,9,10,11,12/E:(3,4)/F:m/E:m/rA:25nCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;;s1;s2;;;s2d4;s3s4;s4s7s8;d3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;.8674,-.4976,0;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-1.4976,0;3.4668,1.0001,0;2.6052,2.5026,0;1.7348,0,0;.8674,1.5126,0;2.6023,1.5026,0;-.8675,1.5026,0;-.6147,-.9339,0;-1.298,-.7518,0;-1.1159,-.0685,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,-1.9976,0;3.2156,.5678,0;3.7181,1.4324,0;3.8991,.7488,0;3.1052,2.5011,0;2.6066,3.0026,0;2.1052,2.504,0;.8674,2.0126,0;
Duplicates	ChEBI38546_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38546_t1.sdf