CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181699 (97148)

Formula C₆H₉N₃

MW 123.16

InChIKey IDQNBVFPZMCDDN-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 1.2568

PSA 51.8

MR 36.3684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.54949

PM7_Total_Energy_ev -1417.41938

PM7_Electronic_Energy_ev -6854.71174

PM7_Dipole_Debye 0.93926

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -9.213

PM7_LUMO_Energy_ev 0.044

PM7_COSMO_Area_square_ang 163.06

PM7_COSMO_Volue_cubic_ang 154.92

PM7_Electron_Affinity_ev -0.044

PM7_Ionization_Energy_ev 9.213

PM7_Energy_Gap_ev 9.257

PM7_Global_Hardness_ev 4.6285

PM7_Global_Softness_ev 0.21605271686291455

PM7_Chemical_Potential_ev -4.5845

PM7_Electronigativity_ev 4.5845

PM7_Back_Donation_Energy_ev -1.157125

PM7_Electrophilicity_ev 2.2704591390299234

OPENEYE_Name 4,6-dimethylpyrimidin-2-amine

SMILES c1c(nc(nc1C)N)C

Canonical_SMILES Cc1cc(C)nc(n1)N

InChI 1/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)/f/h7H2

InChI_3D 1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)

AuxInfo 1/1/N:5,6,1,2,3,4,9,7,8/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;s1;;s2;s3;s2d4;d3s4;s4;s1;s5;s5;s5;s6;s6;s6;s9;s9;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates ChEBI181699

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181699.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181699.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181699.sdf

Formula	C₆H₉N₃
MW	123.16
InChIKey	IDQNBVFPZMCDDN-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	1.2568
PSA	51.8
MR	36.3684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.54949
PM7_Total_Energy_ev	-1417.41938
PM7_Electronic_Energy_ev	-6854.71174
PM7_Dipole_Debye	0.93926
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-9.213
PM7_LUMO_Energy_ev	0.044
PM7_COSMO_Area_square_ang	163.06
PM7_COSMO_Volue_cubic_ang	154.92
PM7_Electron_Affinity_ev	-0.044
PM7_Ionization_Energy_ev	9.213
PM7_Energy_Gap_ev	9.257
PM7_Global_Hardness_ev	4.6285
PM7_Global_Softness_ev	0.21605271686291455
PM7_Chemical_Potential_ev	-4.5845
PM7_Electronigativity_ev	4.5845
PM7_Back_Donation_Energy_ev	-1.157125
PM7_Electrophilicity_ev	2.2704591390299234
OPENEYE_Name	4,6-dimethylpyrimidin-2-amine
SMILES	c1c(nc(nc1C)N)C
Canonical_SMILES	Cc1cc(C)nc(n1)N
InChI	1/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)/f/h7H2
InChI_3D	1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
AuxInfo	1/1/N:5,6,1,2,3,4,9,7,8/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;s1;;s2;s3;s2d4;d3s4;s4;s1;s5;s5;s5;s6;s6;s6;s9;s9;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;3.2529,1.8757,0;-.4327,-.2506,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	ChEBI181699
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181699.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181699.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181699.sdf