CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07854_p7_t0 (7349)

Formula C₁₃H₁₄N₅

MW 240.29

InChIKey VRGSDHJXBVCQEL-YGQLIRPENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 0.7131

PSA 71.07

MR 70.9521

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.11847

PM7_Total_Energy_ev -2708.75093

PM7_Electronic_Energy_ev -17855.30434

PM7_Dipole_Debye 18.34519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.082

PM7_LUMO_Energy_ev -4.361

PM7_COSMO_Area_square_ang 271.33

PM7_COSMO_Volue_cubic_ang 284.22

PM7_Electron_Affinity_ev 4.361

PM7_Ionization_Energy_ev 12.082

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -8.2215

PM7_Electronigativity_ev 8.2215

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 8.75444401631913

OPENEYE_Name methyl-[[4-(9~{H}-purin-6-yl)phenyl]methyl]ammonium

SMILES c1cc(ccc1c2c3c(ncn2)[nH]cn3)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(cc1)c1ncnc2c1nc[nH]2

InChI 1/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)/p+1/fC13H14N5/h14,18H/q+1

InChI_3D 1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)/p+1

AuxInfo 1/1/N:12,3,4,1,2,13,5,6,8,7,10,9,11,18,14,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;s7d9;s9;;s8;d5s10;s5d11;d6s9;s6s11;s12s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s17;s18;s18;/rC:-.8675,1.4975,0;.8675,1.4975,0;-.8675,2.5027,0;.8675,2.5027,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,1,0;0,3.0104,0;.868,-.5079,0;;.868,-1.515,0;2,4.7604,0;0,4.7604,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;1,4.7604,0;-1.3001,1.2469,0;1.3002,1.2469,0;-1.3012,2.7514,0;1.3012,2.7514,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2,5.2604,0;2,4.2604,0;2.5,4.7604,0;0,5.2604,0;-.5,4.7604,0;1.9803,-2.3018,0;1,4.2604,0;1,5.2604,0;

Duplicates DB07854_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p7_t0.sdf

Formula	C₁₃H₁₄N₅
MW	240.29
InChIKey	VRGSDHJXBVCQEL-YGQLIRPENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	0.7131
PSA	71.07
MR	70.9521
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.11847
PM7_Total_Energy_ev	-2708.75093
PM7_Electronic_Energy_ev	-17855.30434
PM7_Dipole_Debye	18.34519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.082
PM7_LUMO_Energy_ev	-4.361
PM7_COSMO_Area_square_ang	271.33
PM7_COSMO_Volue_cubic_ang	284.22
PM7_Electron_Affinity_ev	4.361
PM7_Ionization_Energy_ev	12.082
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-8.2215
PM7_Electronigativity_ev	8.2215
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	8.75444401631913
OPENEYE_Name	methyl-[[4-(9~{H}-purin-6-yl)phenyl]methyl]ammonium
SMILES	c1cc(ccc1c2c3c(ncn2)[nH]cn3)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(cc1)c1ncnc2c1nc[nH]2
InChI	1/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)/p+1/fC13H14N5/h14,18H/q+1
InChI_3D	1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)/p+1
AuxInfo	1/1/N:12,3,4,1,2,13,5,6,8,7,10,9,11,18,14,16,15,17/E:(2,3)(4,5)/F:m/E:m/rA:32nCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;;s7d9;s9;;s8;d5s10;s5d11;d6s9;s6s11;s12s13;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s17;s18;s18;/rC:-.8675,1.4975,0;.8675,1.4975,0;-.8675,2.5027,0;.8675,2.5027,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,1,0;0,3.0104,0;.868,-.5079,0;;.868,-1.515,0;2,4.7604,0;0,4.7604,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;1,4.7604,0;-1.3001,1.2469,0;1.3002,1.2469,0;-1.3012,2.7514,0;1.3012,2.7514,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2,5.2604,0;2,4.2604,0;2.5,4.7604,0;0,5.2604,0;-.5,4.7604,0;1.9803,-2.3018,0;1,4.2604,0;1,5.2604,0;
Duplicates	DB07854_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07854_p7_t0.sdf