CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02495 (2769)

Formula C₁₅H₁₇N₅O₂

MW 299.33

InChIKey JHBXNPBKSPYOFT-FQFUPTBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP 1.7087

PSA 95.83

MR 84.5372

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.37687

PM7_Total_Energy_ev -3592.48289

PM7_Electronic_Energy_ev -25724.51166

PM7_Dipole_Debye 6.49607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.717

PM7_COSMO_Area_square_ang 319.65

PM7_COSMO_Volue_cubic_ang 355.81

PM7_Electron_Affinity_ev 0.717

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.11

PM7_Global_Hardness_ev 4.055

PM7_Global_Softness_ev 0.2466091245376079

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.01375

PM7_Electrophilicity_ev 2.8078895191122073

OPENEYE_Name 2-anilino-9-(4-hydroxybutyl)-1~{H}-purin-6-one

SMILES c1ccc(cc1)Nc2nc3c(c(=O)[nH]2)ncn3CCCCO

Canonical_SMILES OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O

InChI 1/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)/f/h17,19H

InChI_3D 1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)

AuxInfo 1/1/N:1,2,3,12,13,4,5,14,15,6,7,8,9,10,11,16,20,17,19,18,22,21/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;s12;s12;s13;d6s8;s9d11;s6s9s14;s10s11;s7s11;d10;s15;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s22;/rC:-1.7291,-5.0253,0;-.8623,-4.5266,0;-2.5973,-4.529,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;2.4178,-1.0115,0;-1.7319,-3.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4437,-3.7284,0;2.7527,-4.6795,0;2.1348,-2.7774,0;3.0617,-5.6306,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;3.3707,-6.5817,0;-1.7284,-5.5253,0;-.4293,-4.7766,0;-3.0296,-4.7803,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.2282,-4.525,0;2.2772,-4.834,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;3.8597,-6.6856,0;

Duplicates DB02495

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02495.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02495.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02495.sdf

Formula	C₁₅H₁₇N₅O₂
MW	299.33
InChIKey	JHBXNPBKSPYOFT-FQFUPTBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	1.7087
PSA	95.83
MR	84.5372
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.37687
PM7_Total_Energy_ev	-3592.48289
PM7_Electronic_Energy_ev	-25724.51166
PM7_Dipole_Debye	6.49607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.717
PM7_COSMO_Area_square_ang	319.65
PM7_COSMO_Volue_cubic_ang	355.81
PM7_Electron_Affinity_ev	0.717
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.11
PM7_Global_Hardness_ev	4.055
PM7_Global_Softness_ev	0.2466091245376079
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.01375
PM7_Electrophilicity_ev	2.8078895191122073
OPENEYE_Name	2-anilino-9-(4-hydroxybutyl)-1~{H}-purin-6-one
SMILES	c1ccc(cc1)Nc2nc3c(c(=O)[nH]2)ncn3CCCCO
Canonical_SMILES	OCCCCn1cnc2c1nc(Nc1ccccc1)[nH]c2=O
InChI	1/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)/f/h17,19H
InChI_3D	1S/C15H17N5O2/c21-9-5-4-8-20-10-16-12-13(20)18-15(19-14(12)22)17-11-6-2-1-3-7-11/h1-3,6-7,10,21H,4-5,8-9H2,(H2,17,18,19,22)
AuxInfo	1/1/N:1,2,3,12,13,4,5,14,15,6,7,8,9,10,11,16,20,17,19,18,22,21/E:(2,3)(6,7)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d8;s8;;;s12;s12;s13;d6s8;s9d11;s6s9s14;s10s11;s7s11;d10;s15;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s19;s20;s22;/rC:-1.7291,-5.0253,0;-.8623,-4.5266,0;-2.5973,-4.529,0;-.8637,-3.5214,0;-2.5987,-3.5238,0;2.4178,-1.0115,0;-1.7319,-3.0149,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.4437,-3.7284,0;2.7527,-4.6795,0;2.1348,-2.7774,0;3.0617,-5.6306,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;3.3707,-6.5817,0;-1.7284,-5.5253,0;-.4293,-4.7766,0;-3.0296,-4.7803,0;-.4303,-3.2721,0;-3.0328,-3.2757,0;2.9178,-1.0115,0;1.9682,-3.8829,0;2.9193,-3.574,0;3.2282,-4.525,0;2.2772,-4.834,0;1.6592,-2.9319,0;2.6103,-2.6229,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-1.3017,-.2592,0;-2.1667,-1.7655,0;3.8597,-6.6856,0;
Duplicates	DB02495
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02495.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02495.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02495.sdf