CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106053_p0 (6348)

Formula C₁₆H₂₀N₄O₃

MW 316.36

InChIKey DLMYYTVNELRCAG-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

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 0.37

logP 0.569

PSA 74.24

MR 96.6797

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.10516

PM7_Total_Energy_ev -3865.39565

PM7_Electronic_Energy_ev -26865.51963

PM7_Dipole_Debye 4.71142

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.231

PM7_LUMO_Energy_ev -0.302

PM7_COSMO_Area_square_ang 348.9

PM7_COSMO_Volue_cubic_ang 371.17

PM7_Electron_Affinity_ev 0.302

PM7_Ionization_Energy_ev 8.231

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.2665

PM7_Electronigativity_ev 4.2665

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.2957525854458316

OPENEYE_Name ~{N},~{N}-dimethyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N(C)C

Canonical_SMILES O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N(C)C

InChI 1/C16H20N4O3/c1-19(2)15(22)4-3-7-23-12-5-6-13-11(8-12)9-20-10-14(21)18-16(20)17-13/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,18,21)/f/h18H

InChI_3D 1S/C16H20N4O3/c1-19(2)15(22)4-3-7-23-12-5-6-13-11(8-12)9-20-10-14(21)18-16(20)17-13/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,18,21)

AuxInfo 1/1/N:12,13,15,14,2,1,16,3,10,11,4,6,5,7,9,8,17,18,20,19,21,22,23/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s9;s14;s15;s5d8;s7s8;s8s10s11;s9s12s13;d7;d9;s6s16;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;/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;-5.1961,.9907,0;-6.0578,-.5118,0;-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;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.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;-4.6961,.9921,0;-5.6961,.9892,0;-5.1976,1.4907,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-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 CHEMBL106053_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p0.sdf

Formula	C₁₆H₂₀N₄O₃
MW	316.36
InChIKey	DLMYYTVNELRCAG-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
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	0.37
logP	0.569
PSA	74.24
MR	96.6797
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.10516
PM7_Total_Energy_ev	-3865.39565
PM7_Electronic_Energy_ev	-26865.51963
PM7_Dipole_Debye	4.71142
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.231
PM7_LUMO_Energy_ev	-0.302
PM7_COSMO_Area_square_ang	348.9
PM7_COSMO_Volue_cubic_ang	371.17
PM7_Electron_Affinity_ev	0.302
PM7_Ionization_Energy_ev	8.231
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.2665
PM7_Electronigativity_ev	4.2665
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.2957525854458316
OPENEYE_Name	~{N},~{N}-dimethyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)OCCCC(=O)N(C)C
Canonical_SMILES	O=C1NC2=Nc3c(CN2C1)cc(cc3)OCCCC(=O)N(C)C
InChI	1/C16H20N4O3/c1-19(2)15(22)4-3-7-23-12-5-6-13-11(8-12)9-20-10-14(21)18-16(20)17-13/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,18,21)/f/h18H
InChI_3D	1S/C16H20N4O3/c1-19(2)15(22)4-3-7-23-12-5-6-13-11(8-12)9-20-10-14(21)18-16(20)17-13/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,17,18,21)
AuxInfo	1/1/N:12,13,15,14,2,1,16,3,10,11,4,6,5,7,9,8,17,18,20,19,21,22,23/E:(1,2)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s9;s14;s15;s5d8;s7s8;s8s10s11;s9s12s13;d7;d9;s6s16;s1;s2;s3;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s18;/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;-5.1961,.9907,0;-6.0578,-.5118,0;-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;-5.1932,-.0093,0;6.0234,.5007,0;-4.3229,-1.5068,0;-.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;-4.6961,.9921,0;-5.6961,.9892,0;-5.1976,1.4907,0;-6.3091,-.0795,0;-5.8066,-.9441,0;-6.4901,-.7631,0;-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	CHEMBL106053_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p0.sdf