CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106979_p7 (7412)

Formula C₁₈H₂₃N₄O₃

MW 343.4

InChIKey NZJOUQBVXMXDIT-XQBBGWFLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

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 0.79

logP 1.2553

PSA 85.73

MR 109.057

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.53626

PM7_Total_Energy_ev -4145.61824

PM7_Electronic_Energy_ev -30422.10901

PM7_Dipole_Debye 17.61879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.724

PM7_LUMO_Energy_ev -4.647

PM7_COSMO_Area_square_ang 375.22

PM7_COSMO_Volue_cubic_ang 403.31

PM7_Electron_Affinity_ev 4.647

PM7_Ionization_Energy_ev 10.724

PM7_Energy_Gap_ev 6.077

PM7_Global_Hardness_ev 3.0385

PM7_Global_Softness_ev 0.3291097581043278

PM7_Chemical_Potential_ev -7.6855

PM7_Electronigativity_ev 7.6855

PM7_Back_Donation_Energy_ev -0.759625

PM7_Electrophilicity_ev 9.71974827217377

OPENEYE_Name 7-(4-oxo-4-pyrrolidin-1-yl-butoxy)-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N4CCCC4

Canonical_SMILES O=C1NC2=[NH]c3c(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)/p+1/fC18H23N4O3/h19-20H/q+1

InChI_3D 1S/C18H23N4O3/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/h5-6,10,19H,1-4,7-9,11-12H2,(H,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:48nCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;2.6029,-.9989,0;

Duplicates CHEMBL106979_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p7.sdf

Formula	C₁₈H₂₃N₄O₃
MW	343.4
InChIKey	NZJOUQBVXMXDIT-XQBBGWFLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
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	0.79
logP	1.2553
PSA	85.73
MR	109.057
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.53626
PM7_Total_Energy_ev	-4145.61824
PM7_Electronic_Energy_ev	-30422.10901
PM7_Dipole_Debye	17.61879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.724
PM7_LUMO_Energy_ev	-4.647
PM7_COSMO_Area_square_ang	375.22
PM7_COSMO_Volue_cubic_ang	403.31
PM7_Electron_Affinity_ev	4.647
PM7_Ionization_Energy_ev	10.724
PM7_Energy_Gap_ev	6.077
PM7_Global_Hardness_ev	3.0385
PM7_Global_Softness_ev	0.3291097581043278
PM7_Chemical_Potential_ev	-7.6855
PM7_Electronigativity_ev	7.6855
PM7_Back_Donation_Energy_ev	-0.759625
PM7_Electrophilicity_ev	9.71974827217377
OPENEYE_Name	7-(4-oxo-4-pyrrolidin-1-yl-butoxy)-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N4CCCC4
Canonical_SMILES	O=C1NC2=[NH]c3c(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)/p+1/fC18H23N4O3/h19-20H/q+1
InChI_3D	1S/C18H23N4O3/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/h5-6,10,19H,1-4,7-9,11-12H2,(H,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:48nCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/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;2.6029,-.9989,0;
Duplicates	CHEMBL106979_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106979_p7.sdf