CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02372 (2638)

Formula C₆H₉N₃

MW 123.16

InChIKey UXKNAXNFIYFMIB-IAUQMDSZNA-N

Entry_Date 2023-09-01

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 0.29

logP 1.2568

PSA 51.8

MR 36.3684

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.6916

PM7_Total_Energy_ev -1417.3246

PM7_Electronic_Energy_ev -6885.63984

PM7_Dipole_Debye 2.99833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -0.19

PM7_COSMO_Area_square_ang 161.92

PM7_COSMO_Volue_cubic_ang 154.86

PM7_Electron_Affinity_ev 0.19

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 9.209

PM7_Global_Hardness_ev 4.6045

PM7_Global_Softness_ev 0.2171788467803236

PM7_Chemical_Potential_ev -4.7945

PM7_Electronigativity_ev 4.7945

PM7_Back_Donation_Energy_ev -1.151125

PM7_Electrophilicity_ev 2.496170078184385

OPENEYE_Name 2,5-dimethylpyrimidin-4-amine

SMILES c1c(c(nc(n1)C)N)C

Canonical_SMILES Cc1ncc(c(n1)N)C

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

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

AuxInfo 1/1/N:5,6,1,2,4,3,9,7,8/F:m/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;s2;;s2;s4;s1d4;d3s4;s3;s1;s5;s5;s5;s6;s6;s6;s9;s9;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates DB02372

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02372.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02372.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02372.sdf

Formula	C₆H₉N₃
MW	123.16
InChIKey	UXKNAXNFIYFMIB-IAUQMDSZNA-N
Entry_Date	2023-09-01
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	0.29
logP	1.2568
PSA	51.8
MR	36.3684
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.6916
PM7_Total_Energy_ev	-1417.3246
PM7_Electronic_Energy_ev	-6885.63984
PM7_Dipole_Debye	2.99833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-0.19
PM7_COSMO_Area_square_ang	161.92
PM7_COSMO_Volue_cubic_ang	154.86
PM7_Electron_Affinity_ev	0.19
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	9.209
PM7_Global_Hardness_ev	4.6045
PM7_Global_Softness_ev	0.2171788467803236
PM7_Chemical_Potential_ev	-4.7945
PM7_Electronigativity_ev	4.7945
PM7_Back_Donation_Energy_ev	-1.151125
PM7_Electrophilicity_ev	2.496170078184385
OPENEYE_Name	2,5-dimethylpyrimidin-4-amine
SMILES	c1c(c(nc(n1)C)N)C
Canonical_SMILES	Cc1ncc(c(n1)N)C
InChI	1/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)/f/h7H2
InChI_3D	1S/C6H9N3/c1-4-3-8-5(2)9-6(4)7/h3H,1-2H3,(H2,7,8,9)
AuxInfo	1/1/N:5,6,1,2,4,3,9,7,8/F:m/rA:18nCCCCCCNNNHHHHHHHHH/rB:d1;s2;;s2;s4;s1d4;d3s4;s3;s1;s5;s5;s5;s6;s6;s6;s9;s9;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-.8653,-.5012,0;2.6023,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.4337,1.2538,0;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	DB02372
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02372.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02372.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02372.sdf