CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07704 (7178)

Formula C₁₈H₁₇N₅O₂

MW 335.36

InChIKey UKRVQKUVWNDGMN-SNGGPSHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.7566

PSA 109.68

MR 97.1718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.16828

PM7_Total_Energy_ev -3961.14674

PM7_Electronic_Energy_ev -31101.5367

PM7_Dipole_Debye 3.57264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.766

PM7_COSMO_Area_square_ang 328.97

PM7_COSMO_Volue_cubic_ang 388.65

PM7_Electron_Affinity_ev 0.766

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 2.7314557343398227

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

SMILES c1cc(ccc1CCc2c3c(cc4c2nc([nH]c4=O)N)[nH]cn3)OC

Canonical_SMILES COc1ccc(cc1)CCc1c2nc[nH]c2cc2c1nc(N)[nH]c2=O

InChI 1/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)/f/h20,23H,19H2

InChI_3D 1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)

AuxInfo 1/1/N:16,1,2,17,3,4,18,5,6,8,13,9,7,12,11,10,14,15,23,21,19,20,22,24,25/E:(2,3)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;;s9;s7d9;s5d10;s3d4;s7;;;s8;s9s17;d6s10;s11d15;s6s12;s14s15;s15;d14;s13s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;/rC:3.4659,-3.9977,0;1.7309,-3.9951,0;3.4644,-5.0029,0;1.7294,-5.0003,0;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;2.5961,-5.5093,0;.8679,1.5135,0;;3.4599,-7.0106,0;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;2.5946,-6.5093,0;3.8989,-3.7477,0;1.2986,-3.7438,0;3.8978,-5.2523,0;1.2953,-5.2483,0;2.6005,2.0124,0;5.5234,.5008,0;3.2092,-7.4432,0;3.7105,-6.578,0;3.8925,-7.2613,0;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 DB07704

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07704.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07704.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07704.sdf

Formula	C₁₈H₁₇N₅O₂
MW	335.36
InChIKey	UKRVQKUVWNDGMN-SNGGPSHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.7566
PSA	109.68
MR	97.1718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.16828
PM7_Total_Energy_ev	-3961.14674
PM7_Electronic_Energy_ev	-31101.5367
PM7_Dipole_Debye	3.57264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.766
PM7_COSMO_Area_square_ang	328.97
PM7_COSMO_Volue_cubic_ang	388.65
PM7_Electron_Affinity_ev	0.766
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	2.7314557343398227
OPENEYE_Name	6-amino-4-[2-(4-methoxyphenyl)ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1cc(ccc1CCc2c3c(cc4c2nc([nH]c4=O)N)[nH]cn3)OC
Canonical_SMILES	COc1ccc(cc1)CCc1c2nc[nH]c2cc2c1nc(N)[nH]c2=O
InChI	1/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)/f/h20,23H,19H2
InChI_3D	1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)
AuxInfo	1/1/N:16,1,2,17,3,4,18,5,6,8,13,9,7,12,11,10,14,15,23,21,19,20,22,24,25/E:(2,3)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;;s9;s7d9;s5d10;s3d4;s7;;;s8;s9s17;d6s10;s11d15;s6s12;s14s15;s15;d14;s13s16;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s21;s22;s23;s23;/rC:3.4659,-3.9977,0;1.7309,-3.9951,0;3.4644,-5.0029,0;1.7294,-5.0003,0;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;2.5961,-5.5093,0;.8679,1.5135,0;;3.4599,-7.0106,0;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;2.5946,-6.5093,0;3.8989,-3.7477,0;1.2986,-3.7438,0;3.8978,-5.2523,0;1.2953,-5.2483,0;2.6005,2.0124,0;5.5234,.5008,0;3.2092,-7.4432,0;3.7105,-6.578,0;3.8925,-7.2613,0;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	DB07704
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07704.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07704.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07704.sdf