CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08268 (7845)

Formula C₁₈H₁₇N₅O

MW 319.37

InChIKey SPVJRTJUEVXOMS-SNGGPSHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

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 1.98

logP 3.0564

PSA 100.45

MR 95.6458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.39195

PM7_Total_Energy_ev -3666.38191

PM7_Electronic_Energy_ev -28832.75473

PM7_Dipole_Debye 2.33145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.33

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 318.62

PM7_COSMO_Volue_cubic_ang 377.01

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 8.33

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 2.730723572938689

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

SMILES c1cc(ccc1C)CCc2c3c(cc4c2nc([nH]c4=O)N)[nH]cn3

Canonical_SMILES Cc1ccc(cc1)CCc1c2nc[nH]c2cc2c1nc(N)[nH]c2=O

InChI 1/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)/f/h20,23H,19H2

InChI_3D 1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)

AuxInfo 1/1/N:16,1,2,3,4,17,18,5,6,8,9,10,7,13,12,11,14,15,23,21,19,20,22,24/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;;s10;s7d10;s5d11;s7;;s8;s9;s10s17;d6s11;s12d15;s6s13;s14s15;s15;d14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;/rC:-.662,-2.3765,0;-.6647,-4.1115,0;.3432,-2.378,0;.3405,-4.113,0;2.6012,1.5124,0;5.0234,.501,0;1.7357,1.0057,0;-1.1609,-3.2432,0;.8495,-3.2462,0;2.6037,-.4989,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;.8679,1.5135,0;;-2.1609,-3.2417,0;2.5995,-3.2489,0;2.6011,-2.2489,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;.8679,2.5135,0;-.912,-1.9434,0;-.916,-4.5437,0;.5925,-1.9446,0;.5886,-4.5471,0;2.6005,2.0124,0;5.5234,.5008,0;-2.1601,-2.7417,0;-2.1616,-3.7417,0;-2.6609,-3.2409,0;3.0995,-3.2497,0;2.5988,-3.7489,0;3.101,-2.2497,0;2.1011,-2.2481,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB08268

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08268.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08268.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08268.sdf

Formula	C₁₈H₁₇N₅O
MW	319.37
InChIKey	SPVJRTJUEVXOMS-SNGGPSHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
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	1.98
logP	3.0564
PSA	100.45
MR	95.6458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.39195
PM7_Total_Energy_ev	-3666.38191
PM7_Electronic_Energy_ev	-28832.75473
PM7_Dipole_Debye	2.33145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.33
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	318.62
PM7_COSMO_Volue_cubic_ang	377.01
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	8.33
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	2.730723572938689
OPENEYE_Name	6-amino-4-[2-(p-tolyl)ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1cc(ccc1C)CCc2c3c(cc4c2nc([nH]c4=O)N)[nH]cn3
Canonical_SMILES	Cc1ccc(cc1)CCc1c2nc[nH]c2cc2c1nc(N)[nH]c2=O
InChI	1/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)/f/h20,23H,19H2
InChI_3D	1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)
AuxInfo	1/1/N:16,1,2,3,4,17,18,5,6,8,9,10,7,13,12,11,14,15,23,21,19,20,22,24/E:(2,3)(4,5)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s3d4;;s10;s7d10;s5d11;s7;;s8;s9;s10s17;d6s11;s12d15;s6s13;s14s15;s15;d14;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;/rC:-.662,-2.3765,0;-.6647,-4.1115,0;.3432,-2.378,0;.3405,-4.113,0;2.6012,1.5124,0;5.0234,.501,0;1.7357,1.0057,0;-1.1609,-3.2432,0;.8495,-3.2462,0;2.6037,-.4989,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;.8679,1.5135,0;;-2.1609,-3.2417,0;2.5995,-3.2489,0;2.6011,-2.2489,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;.8679,2.5135,0;-.912,-1.9434,0;-.916,-4.5437,0;.5925,-1.9446,0;.5886,-4.5471,0;2.6005,2.0124,0;5.5234,.5008,0;-2.1601,-2.7417,0;-2.1616,-3.7417,0;-2.6609,-3.2409,0;3.0995,-3.2497,0;2.5988,-3.7489,0;3.101,-2.2497,0;2.1011,-2.2481,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB08268
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08268.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08268.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08268.sdf