CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106053_p7 (6349)

Formula C₁₆H₂₁N₄O₃

MW 317.37

InChIKey DLMYYTVNELRCAG-DHOOGLTFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 0.7832

PSA 85.73

MR 97.6424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.67373

PM7_Total_Energy_ev -3872.78258

PM7_Electronic_Energy_ev -27209.40427

PM7_Dipole_Debye 14.80637

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.81

PM7_LUMO_Energy_ev -4.657

PM7_COSMO_Area_square_ang 351.86

PM7_COSMO_Volue_cubic_ang 374.98

PM7_Electron_Affinity_ev 4.657

PM7_Ionization_Energy_ev 10.81

PM7_Energy_Gap_ev 6.153

PM7_Global_Hardness_ev 3.0765

PM7_Global_Softness_ev 0.32504469364537625

PM7_Chemical_Potential_ev -7.7335

PM7_Electronigativity_ev 7.7335

PM7_Back_Donation_Energy_ev -0.769125

PM7_Electrophilicity_ev 9.719977612546725

OPENEYE_Name ~{N},~{N}-dimethyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C)C

Canonical_SMILES O=C1NC2=[NH]c3c(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)/p+1/fC16H21N4O3/h17-18H/q+1

InChI_3D 1S/C16H21N4O3/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/h5-6,8,17H,3-4,7,9-10H2,1-2H3,(H,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:44nCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;2.6029,-.9989,0;

Duplicates CHEMBL106053_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p7.sdf

Formula	C₁₆H₂₁N₄O₃
MW	317.37
InChIKey	DLMYYTVNELRCAG-DHOOGLTFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	0.7832
PSA	85.73
MR	97.6424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.67373
PM7_Total_Energy_ev	-3872.78258
PM7_Electronic_Energy_ev	-27209.40427
PM7_Dipole_Debye	14.80637
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.81
PM7_LUMO_Energy_ev	-4.657
PM7_COSMO_Area_square_ang	351.86
PM7_COSMO_Volue_cubic_ang	374.98
PM7_Electron_Affinity_ev	4.657
PM7_Ionization_Energy_ev	10.81
PM7_Energy_Gap_ev	6.153
PM7_Global_Hardness_ev	3.0765
PM7_Global_Softness_ev	0.32504469364537625
PM7_Chemical_Potential_ev	-7.7335
PM7_Electronigativity_ev	7.7335
PM7_Back_Donation_Energy_ev	-0.769125
PM7_Electrophilicity_ev	9.719977612546725
OPENEYE_Name	~{N},~{N}-dimethyl-4-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl)oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N(C)C
Canonical_SMILES	O=C1NC2=[NH]c3c(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)/p+1/fC16H21N4O3/h17-18H/q+1
InChI_3D	1S/C16H21N4O3/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/h5-6,8,17H,3-4,7,9-10H2,1-2H3,(H,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:44nCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;2.6029,-.9989,0;
Duplicates	CHEMBL106053_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106053_p7.sdf