CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13350_t0 (11091)

Formula C₁₀H₁₀N₆O₂

MW 246.23

InChIKey LHIALLMPKJMSIQ-QMLCPYSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1

logP 1.8667

PSA 119.28

MR 66.0949

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.91701

PM7_Total_Energy_ev -3066.51451

PM7_Electronic_Energy_ev -18317.31232

PM7_Dipole_Debye 4.62245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 263.85

PM7_COSMO_Volue_cubic_ang 272.77

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -5.6075

PM7_Electronigativity_ev 5.6075

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 3.9457969946040907

OPENEYE_Name 4-[(~{E})-2-(1-methyl-5-nitro-imidazol-2-yl)vinyl]pyrimidin-2-amine

SMILES c1cnc(nc1C=Cc2ncc(n2C)[N+](=O)[O-])N

Canonical_SMILES Nc1nccc(n1)/C=C/c1ncc(n1C)[N](=O)O

InChI 1/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/f/h11H2

InChI_3D 1S/C10H11N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H,17,18)(H2,11,12,14)/b3-2+

AuxInfo 1/1/N:10,8,9,1,2,3,4,6,5,7,15,12,11,13,14,16,17,18/E:(17,18)/F:m/E:m/CRV:16.5/rA:28nCCCCCCCCCCNNNNNN+O-OHHHHHHHHHH/rB:d1;;s1;d3;;;s4;s6w8;;s3d6;s2d7;d4s7;s5s6s10;s7;s5;s16;d16;s1;s2;s3;s8;s9;s10;s10;s10;s15;s15;/rC:;0,1.0051,0;2.235,-4.5399,0;.8674,-.4976,0;1.235,-4.5386,0;1.7334,-2.9976,0;1.7348,1.0051,0;.8674,-1.4976,0;1.7334,-1.9976,0;-.0306,-3.2825,0;2.5432,-3.5871,0;.8674,1.5126,0;1.7348,0,0;.9214,-3.5888,0;3.2529,1.8757,0;.6486,-5.3486,0;1.0569,-6.2615,0;-.3461,-5.2458,0;-.4327,-.2506,0;-.4337,1.2538,0;2.5289,-4.9444,0;.4344,-1.7476,0;2.1664,-1.7476,0;-.1837,-3.7584,0;.1226,-2.8065,0;-.5065,-3.1293,0;3.2543,2.3757,0;3.6852,1.6245,0;

Duplicates DB13350_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13350_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13350_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13350_t0.sdf

Formula	C₁₀H₁₀N₆O₂
MW	246.23
InChIKey	LHIALLMPKJMSIQ-QMLCPYSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1
logP	1.8667
PSA	119.28
MR	66.0949
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.91701
PM7_Total_Energy_ev	-3066.51451
PM7_Electronic_Energy_ev	-18317.31232
PM7_Dipole_Debye	4.62245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	263.85
PM7_COSMO_Volue_cubic_ang	272.77
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-5.6075
PM7_Electronigativity_ev	5.6075
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	3.9457969946040907
OPENEYE_Name	4-[(~{E})-2-(1-methyl-5-nitro-imidazol-2-yl)vinyl]pyrimidin-2-amine
SMILES	c1cnc(nc1C=Cc2ncc(n2C)[N+](=O)[O-])N
Canonical_SMILES	Nc1nccc(n1)/C=C/c1ncc(n1C)[N](=O)O
InChI	1/C10H10N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H2,11,12,14)/f/h11H2
InChI_3D	1S/C10H11N6O2/c1-15-8(13-6-9(15)16(17)18)3-2-7-4-5-12-10(11)14-7/h2-6H,1H3,(H,17,18)(H2,11,12,14)/b3-2+
AuxInfo	1/1/N:10,8,9,1,2,3,4,6,5,7,15,12,11,13,14,16,17,18/E:(17,18)/F:m/E:m/CRV:16.5/rA:28nCCCCCCCCCCNNNNNN+O-OHHHHHHHHHH/rB:d1;;s1;d3;;;s4;s6w8;;s3d6;s2d7;d4s7;s5s6s10;s7;s5;s16;d16;s1;s2;s3;s8;s9;s10;s10;s10;s15;s15;/rC:;0,1.0051,0;2.235,-4.5399,0;.8674,-.4976,0;1.235,-4.5386,0;1.7334,-2.9976,0;1.7348,1.0051,0;.8674,-1.4976,0;1.7334,-1.9976,0;-.0306,-3.2825,0;2.5432,-3.5871,0;.8674,1.5126,0;1.7348,0,0;.9214,-3.5888,0;3.2529,1.8757,0;.6486,-5.3486,0;1.0569,-6.2615,0;-.3461,-5.2458,0;-.4327,-.2506,0;-.4337,1.2538,0;2.5289,-4.9444,0;.4344,-1.7476,0;2.1664,-1.7476,0;-.1837,-3.7584,0;.1226,-2.8065,0;-.5065,-3.1293,0;3.2543,2.3757,0;3.6852,1.6245,0;
Duplicates	DB13350_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13350_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13350_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13350_t0.sdf