CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106979_p0 (7411)

Formula C₁₈H₂₂N₄O₃

MW 342.4

InChIKey NZJOUQBVXMXDIT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.0411

PSA 74.24

MR 108.095

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.04519

PM7_Total_Energy_ev -4138.22266

PM7_Electronic_Energy_ev -30071.39588

PM7_Dipole_Debye 4.99985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.222

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 372.12

PM7_COSMO_Volue_cubic_ang 398.83

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.222

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.2869026236125127

OPENEYE_Name 7-(4-oxo-4-pyrrolidin-1-yl-butoxy)-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-2-one

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N4CCCC4

Canonical_SMILES O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N1CCCC1

InChI 1/C18H22N4O3/c23-16-12-22-11-13-10-14(5-6-15(13)19-18(22)20-16)25-9-3-4-17(24)21-7-1-2-8-21/h5-6,10H,1-4,7-9,11-12H2,(H,19,20,23)/f/h20H

InChI_3D 1S/C18H22N4O3/c23-16-12-22-11-13-10-14(5-6-15(13)19-18(22)20-16)25-9-3-4-17(24)21-7-1-2-8-21/h5-6,10H,1-4,7-9,11-12H2,(H,19,20,23)

AuxInfo 1/1/N:12,13,17,16,2,1,14,15,18,3,10,11,4,6,5,7,9,8,19,20,22,21,23,24,25/E:(1,2)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s9;s16;s17;s5d8;s7s8;s8s10s11;s9s14s15;d7;d9;s6s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-4.8216,-3.0501,0;-3.8201,-3.0487,0;-5.1294,-2.0987,0;-3.5096,-2.0965,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.7691,-3.5473,0;-5.3107,-3.1539,0;-3.331,-3.1528,0;-3.8721,-3.546,0;-5.586,-2.3024,0;-5.3806,-1.6664,0;-3.2597,-1.6634,0;-3.0529,-2.3,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;

Duplicates CHEMBL106979_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p0.sdf

Formula	C₁₈H₂₂N₄O₃
MW	342.4
InChIKey	NZJOUQBVXMXDIT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.0411
PSA	74.24
MR	108.095
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.04519
PM7_Total_Energy_ev	-4138.22266
PM7_Electronic_Energy_ev	-30071.39588
PM7_Dipole_Debye	4.99985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.222
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	372.12
PM7_COSMO_Volue_cubic_ang	398.83
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.222
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.2869026236125127
OPENEYE_Name	7-(4-oxo-4-pyrrolidin-1-yl-butoxy)-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-2-one
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N4CCCC4
Canonical_SMILES	O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N1CCCC1
InChI	1/C18H22N4O3/c23-16-12-22-11-13-10-14(5-6-15(13)19-18(22)20-16)25-9-3-4-17(24)21-7-1-2-8-21/h5-6,10H,1-4,7-9,11-12H2,(H,19,20,23)/f/h20H
InChI_3D	1S/C18H22N4O3/c23-16-12-22-11-13-10-14(5-6-15(13)19-18(22)20-16)25-9-3-4-17(24)21-7-1-2-8-21/h5-6,10H,1-4,7-9,11-12H2,(H,19,20,23)
AuxInfo	1/1/N:12,13,17,16,2,1,14,15,18,3,10,11,4,6,5,7,9,8,19,20,22,21,23,24,25/E:(1,2)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s9;s16;s17;s5d8;s7s8;s8s10s11;s9s14s15;d7;d9;s6s18;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;5.0234,.501,0;3.4722,-.0024,0;-4.3258,-.5068,0;2.6012,1.5124,0;4.4313,1.3165,0;-4.8216,-3.0501,0;-3.8201,-3.0487,0;-5.1294,-2.0987,0;-3.5096,-2.0965,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.2787,1.8945,0;2.9227,1.8954,0;4.2281,1.7733,0;4.8644,1.5664,0;-4.7691,-3.5473,0;-5.3107,-3.1539,0;-3.331,-3.1528,0;-3.8721,-3.546,0;-5.586,-2.3024,0;-5.3806,-1.6664,0;-3.2597,-1.6634,0;-3.0529,-2.3,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;
Duplicates	CHEMBL106979_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p0.sdf