CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02022 (2275)

Formula C₆H₉N₃O

MW 139.16

InChIKey VUTBELPREDJDDH-IAUQMDSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 0.4407

PSA 72.03

MR 37.5302

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.76308

PM7_Total_Energy_ev -1712.41528

PM7_Electronic_Energy_ev -8373.61263

PM7_Dipole_Debye 2.73274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 170.59

PM7_COSMO_Volue_cubic_ang 164.68

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 9.173

PM7_Global_Hardness_ev 4.5865

PM7_Global_Softness_ev 0.21803117845851958

PM7_Chemical_Potential_ev -4.9425

PM7_Electronigativity_ev 4.9425

PM7_Back_Donation_Energy_ev -1.146625

PM7_Electrophilicity_ev 2.6630661997165594

OPENEYE_Name (4-amino-2-methyl-pyrimidin-5-yl)methanol

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

Canonical_SMILES OCc1cnc(nc1N)C

InChI 1/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)/f/h7H2

InChI_3D 1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)

AuxInfo 1/1/N:5,1,6,4,2,3,9,7,8,10/F:m/rA:19nCCCCCCNNNOHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;s6;s1;s5;s5;s5;s6;s6;s9;s9;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;

Duplicates DB02022

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02022.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02022.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02022.sdf

Formula	C₆H₉N₃O
MW	139.16
InChIKey	VUTBELPREDJDDH-IAUQMDSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	0.4407
PSA	72.03
MR	37.5302
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.76308
PM7_Total_Energy_ev	-1712.41528
PM7_Electronic_Energy_ev	-8373.61263
PM7_Dipole_Debye	2.73274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	170.59
PM7_COSMO_Volue_cubic_ang	164.68
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	9.173
PM7_Global_Hardness_ev	4.5865
PM7_Global_Softness_ev	0.21803117845851958
PM7_Chemical_Potential_ev	-4.9425
PM7_Electronigativity_ev	4.9425
PM7_Back_Donation_Energy_ev	-1.146625
PM7_Electrophilicity_ev	2.6630661997165594
OPENEYE_Name	(4-amino-2-methyl-pyrimidin-5-yl)methanol
SMILES	c1c(c(nc(n1)C)N)CO
Canonical_SMILES	OCc1cnc(nc1N)C
InChI	1/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)/f/h7H2
InChI_3D	1S/C6H9N3O/c1-4-8-2-5(3-10)6(7)9-4/h2,10H,3H2,1H3,(H2,7,8,9)
AuxInfo	1/1/N:5,1,6,4,2,3,9,7,8,10/F:m/rA:19nCCCCCCNNNOHHHHHHHHH/rB:d1;s2;;s4;s2;s1d4;d3s4;s3;s6;s1;s5;s5;s5;s6;s6;s9;s9;s10;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;2.6023,1.5026,0;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-1.7307,-1.0024,0;-.4337,1.2538,0;2.3535,1.9363,0;3.036,1.7513,0;2.851,1.0689,0;-.6147,-.9339,0;-1.1159,-.0685,0;1.3004,-1.7476,0;.4344,-1.7476,0;-1.73,-1.5024,0;
Duplicates	DB02022
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02022.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02022.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02022.sdf