CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02116 (2373)

Formula C₁₅H₁₈N₆O

MW 298.35

InChIKey GTVPOLSIJWJJNY-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.5256

PSA 87.89

MR 85.6522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.95116

PM7_Total_Energy_ev -3496.70081

PM7_Electronic_Energy_ev -25203.62771

PM7_Dipole_Debye 1.83286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 334.64

PM7_COSMO_Volue_cubic_ang 357.68

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 8.071

PM7_Global_Hardness_ev 4.0355

PM7_Global_Softness_ev 0.24780076818238136

PM7_Chemical_Potential_ev -4.1485

PM7_Electronigativity_ev 4.1485

PM7_Back_Donation_Energy_ev -1.008875

PM7_Electrophilicity_ev 2.1323320840044606

OPENEYE_Name 2-[[6-(benzylamino)-9-methyl-purin-2-yl]amino]ethanol

SMILES c1ccc(cc1)CNc2c3c(nc(n2)NCCO)n(cn3)C

Canonical_SMILES OCCNc1nc(NCc2ccccc2)c2c(n1)n(C)cn2

InChI 1/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/f/h16-17H

InChI_3D 1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)

AuxInfo 1/1/N:12,1,2,3,4,5,14,15,13,6,7,8,10,9,11,21,20,16,18,17,19,22/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;s7;;s14;d6s8;s9d11;d10s11;s6s9s12;s10s13;s11s14;s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;-.866,1.5,0;-1.7319,-3.0149,0;-1.7305,-4.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7291,-5.0149,0;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;2.9178,-1.0115,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.616,1.933,0;-1.116,1.067,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;.433,1.25,0;-2.1667,-1.7655,0;-1.2958,-5.2643,0;

Duplicates DB02116

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02116.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02116.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02116.sdf

Formula	C₁₅H₁₈N₆O
MW	298.35
InChIKey	GTVPOLSIJWJJNY-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.5256
PSA	87.89
MR	85.6522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.95116
PM7_Total_Energy_ev	-3496.70081
PM7_Electronic_Energy_ev	-25203.62771
PM7_Dipole_Debye	1.83286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	334.64
PM7_COSMO_Volue_cubic_ang	357.68
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	8.071
PM7_Global_Hardness_ev	4.0355
PM7_Global_Softness_ev	0.24780076818238136
PM7_Chemical_Potential_ev	-4.1485
PM7_Electronigativity_ev	4.1485
PM7_Back_Donation_Energy_ev	-1.008875
PM7_Electrophilicity_ev	2.1323320840044606
OPENEYE_Name	2-[[6-(benzylamino)-9-methyl-purin-2-yl]amino]ethanol
SMILES	c1ccc(cc1)CNc2c3c(nc(n2)NCCO)n(cn3)C
Canonical_SMILES	OCCNc1nc(NCc2ccccc2)c2c(n1)n(C)cn2
InChI	1/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)/f/h16-17H
InChI_3D	1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
AuxInfo	1/1/N:12,1,2,3,4,5,14,15,13,6,7,8,10,9,11,21,20,16,18,17,19,22/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;s7;;s14;d6s8;s9d11;d10s11;s6s9s12;s10s13;s11s14;s15;s1;s2;s3;s4;s5;s6;s12;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;/rC:-3.4731,3.0052,0;-2.6085,3.5077,0;-3.476,2.0052,0;-1.738,3.0051,0;-2.6055,1.5026,0;2.4178,-1.0115,0;-1.7321,2,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;-.866,1.5,0;-1.7319,-3.0149,0;-1.7305,-4.0149,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.7333,-2.0149,0;-1.7291,-5.0149,0;-3.9061,3.2552,0;-2.6092,4.0077,0;-3.9094,1.7558,0;-1.3057,3.2564,0;-2.607,1.0026,0;2.9178,-1.0115,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;-.616,1.933,0;-1.116,1.067,0;-2.2319,-3.0156,0;-1.2319,-3.0142,0;-1.2305,-4.0142,0;-2.2305,-4.0156,0;.433,1.25,0;-2.1667,-1.7655,0;-1.2958,-5.2643,0;
Duplicates	DB02116
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02116.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02116.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02116.sdf