CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105948_p0 (6214)

Formula C₁₉H₂₄N₄O₃

MW 356.42

InChIKey UUAHOISRHYAAME-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

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 1.83

logP 1.4917

PSA 74.24

MR 108.987

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.2324

PM7_Total_Energy_ev -4287.87988

PM7_Electronic_Energy_ev -33067.61117

PM7_Dipole_Debye 4.20946

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.331

PM7_COSMO_Area_square_ang 378.6

PM7_COSMO_Volue_cubic_ang 421.71

PM7_Electron_Affinity_ev 0.331

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 7.924

PM7_Global_Hardness_ev 3.962

PM7_Global_Softness_ev 0.2523977788995457

PM7_Chemical_Potential_ev -4.293

PM7_Electronigativity_ev 4.293

PM7_Back_Donation_Energy_ev -0.9905

PM7_Electrophilicity_ev 2.3258264765270065

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

SMILES c1cc(cc2c1N=C3NC(=O)CN3C2)OCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1NC2=Nc3c(CN2C1)cc(cc3)OCC(=O)N(C1CCCCC1)C

InChI 1/C19H24N4O3/c1-22(14-5-3-2-4-6-14)18(25)12-26-15-7-8-16-13(9-15)10-23-11-17(24)21-19(23)20-16/h7-9,14H,2-6,10-12H2,1H3,(H,20,21,24)/f/h21H

InChI_3D 1S/C19H24N4O3/c1-22(14-5-3-2-4-6-14)18(25)12-26-15-7-8-16-13(9-15)10-23-11-17(24)21-19(23)20-16/h7-9,14H,2-6,10-12H2,1H3,(H,20,21,24)

AuxInfo 1/1/N:18,12,13,14,15,16,2,1,3,10,11,19,4,17,6,5,7,9,8,20,21,23,22,24,25,26/E:(3,4)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;s6s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;/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;-2.5966,.4982,0;2.6012,1.5124,0;4.4313,1.3165,0;-4.7689,4.2794,0;-5.1091,3.339,0;-3.7854,4.4607,0;-4.4592,2.5722,0;-3.1356,3.6938,0;-3.4691,2.7457,0;-4.3287,.4932,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-3.4641,.9957,0;6.0234,.5007,0;-2.5937,-.5018,0;-.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;-4.7718,4.7794,0;-5.2616,4.3643,0;-5.5428,3.5878,0;-5.429,2.9548,0;-3.3539,4.7132,0;-3.9596,4.9294,0;-4.8915,2.3209,0;-4.2878,2.1025,0;-2.7004,3.4477,0;-2.8168,4.0791,0;-2.9762,2.6622,0;-4.5799,.9255,0;-4.0774,.0609,0;-4.7609,.2419,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;

Duplicates CHEMBL105948_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105948_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105948_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105948_p0.sdf

Formula	C₁₉H₂₄N₄O₃
MW	356.42
InChIKey	UUAHOISRHYAAME-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
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	1.83
logP	1.4917
PSA	74.24
MR	108.987
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.2324
PM7_Total_Energy_ev	-4287.87988
PM7_Electronic_Energy_ev	-33067.61117
PM7_Dipole_Debye	4.20946
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.331
PM7_COSMO_Area_square_ang	378.6
PM7_COSMO_Volue_cubic_ang	421.71
PM7_Electron_Affinity_ev	0.331
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	7.924
PM7_Global_Hardness_ev	3.962
PM7_Global_Softness_ev	0.2523977788995457
PM7_Chemical_Potential_ev	-4.293
PM7_Electronigativity_ev	4.293
PM7_Back_Donation_Energy_ev	-0.9905
PM7_Electrophilicity_ev	2.3258264765270065
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-2-[(2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-7-yl)oxy]acetamide
SMILES	c1cc(cc2c1N=C3NC(=O)CN3C2)OCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1NC2=Nc3c(CN2C1)cc(cc3)OCC(=O)N(C1CCCCC1)C
InChI	1/C19H24N4O3/c1-22(14-5-3-2-4-6-14)18(25)12-26-15-7-8-16-13(9-15)10-23-11-17(24)21-19(23)20-16/h7-9,14H,2-6,10-12H2,1H3,(H,20,21,24)/f/h21H
InChI_3D	1S/C19H24N4O3/c1-22(14-5-3-2-4-6-14)18(25)12-26-15-7-8-16-13(9-15)10-23-11-17(24)21-19(23)20-16/h7-9,14H,2-6,10-12H2,1H3,(H,20,21,24)
AuxInfo	1/1/N:18,12,13,14,15,16,2,1,3,10,11,19,4,17,6,5,7,9,8,20,21,23,22,24,25,26/E:(3,4)(5,6)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;;s9;s5d8;s7s8;s8s10s11;s9s17s18;d7;d9;s6s19;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s21;/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;-2.5966,.4982,0;2.6012,1.5124,0;4.4313,1.3165,0;-4.7689,4.2794,0;-5.1091,3.339,0;-3.7854,4.4607,0;-4.4592,2.5722,0;-3.1356,3.6938,0;-3.4691,2.7457,0;-4.3287,.4932,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-3.4641,.9957,0;6.0234,.5007,0;-2.5937,-.5018,0;-.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;-4.7718,4.7794,0;-5.2616,4.3643,0;-5.5428,3.5878,0;-5.429,2.9548,0;-3.3539,4.7132,0;-3.9596,4.9294,0;-4.8915,2.3209,0;-4.2878,2.1025,0;-2.7004,3.4477,0;-2.8168,4.0791,0;-2.9762,2.6622,0;-4.5799,.9255,0;-4.0774,.0609,0;-4.7609,.2419,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;
Duplicates	CHEMBL105948_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105948_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105948_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105948_p0.sdf