CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08267 (7844)

Formula C₁₇H₁₅N₅O

MW 305.34

InChIKey PBZAIUVFRISTSZ-GUHWYDPSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.748

PSA 100.45

MR 90.6798

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.69168

PM7_Total_Energy_ev -3516.24817

PM7_Electronic_Energy_ev -26854.49914

PM7_Dipole_Debye 2.58137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.358

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 299.54

PM7_COSMO_Volue_cubic_ang 355.66

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.358

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -4.571

PM7_Electronigativity_ev 4.571

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 2.7586534195933456

OPENEYE_Name 6-amino-4-(2-phenylethyl)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

SMILES c1ccc(cc1)CCc2c3c(cc4c2nc([nH]c4=O)N)[nH]cn3

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)c(CCc1ccccc1)c1c(c2)[nH]cn1

InChI 1/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)/f/h19,22H,18H2

InChI_3D 1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)

AuxInfo 1/1/N:1,2,3,4,5,16,17,6,7,9,10,8,13,12,11,14,15,22,20,18,19,21,23/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;;s10;s8d10;s6d11;s8;;s9;s10s16;d7s11;s12d15;s7s13;s14s15;s15;d14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s21;s22;s22;/rC:2.5961,-5.5093,0;1.7294,-5.0105,0;3.4644,-5.0131,0;1.7309,-4.0053,0;3.4659,-4.0079,0;2.6012,1.5124,0;5.0234,.501,0;1.7357,1.0057,0;2.5992,-3.4989,0;2.6037,-.4989,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;.8679,1.5135,0;;2.6007,-2.4989,0;2.6022,-1.4989,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;.8679,2.5135,0;2.5954,-6.0093,0;1.2963,-5.2605,0;3.8966,-5.2644,0;1.2975,-3.7559,0;3.9,-3.7598,0;2.6005,2.0124,0;5.5234,.5008,0;2.1007,-2.4981,0;3.1007,-2.4997,0;3.1022,-1.4997,0;2.1022,-1.4981,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB08267

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08267.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08267.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08267.sdf

Formula	C₁₇H₁₅N₅O
MW	305.34
InChIKey	PBZAIUVFRISTSZ-GUHWYDPSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.748
PSA	100.45
MR	90.6798
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.69168
PM7_Total_Energy_ev	-3516.24817
PM7_Electronic_Energy_ev	-26854.49914
PM7_Dipole_Debye	2.58137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.358
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	299.54
PM7_COSMO_Volue_cubic_ang	355.66
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.358
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-4.571
PM7_Electronigativity_ev	4.571
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	2.7586534195933456
OPENEYE_Name	6-amino-4-(2-phenylethyl)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1ccc(cc1)CCc2c3c(cc4c2nc([nH]c4=O)N)[nH]cn3
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)c(CCc1ccccc1)c1c(c2)[nH]cn1
InChI	1/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)/f/h19,22H,18H2
InChI_3D	1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)
AuxInfo	1/1/N:1,2,3,4,5,16,17,6,7,9,10,8,13,12,11,14,15,22,20,18,19,21,23/E:(2,3)(4,5)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;;s10;s8d10;s6d11;s8;;s9;s10s16;d7s11;s12d15;s7s13;s14s15;s15;d14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s21;s22;s22;/rC:2.5961,-5.5093,0;1.7294,-5.0105,0;3.4644,-5.0131,0;1.7309,-4.0053,0;3.4659,-4.0079,0;2.6012,1.5124,0;5.0234,.501,0;1.7357,1.0057,0;2.5992,-3.4989,0;2.6037,-.4989,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;.8679,1.5135,0;;2.6007,-2.4989,0;2.6022,-1.4989,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;.8679,2.5135,0;2.5954,-6.0093,0;1.2963,-5.2605,0;3.8966,-5.2644,0;1.2975,-3.7559,0;3.9,-3.7598,0;2.6005,2.0124,0;5.5234,.5008,0;2.1007,-2.4981,0;3.1007,-2.4997,0;3.1022,-1.4997,0;2.1022,-1.4981,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB08267
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08267.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08267.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08267.sdf