CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108641_p7 (9262)

Formula C₁₈H₂₃N₄O₄

MW 359.4

InChIKey VAWNYCHSWYHLLA-BIWHDBSGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.46

logP 0.4917

PSA 94.96

MR 110.142

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.60328

PM7_Total_Energy_ev -4440.49781

PM7_Electronic_Energy_ev -32619.58294

PM7_Dipole_Debye 20.86573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.806

PM7_LUMO_Energy_ev -4.68

PM7_COSMO_Area_square_ang 382.1

PM7_COSMO_Volue_cubic_ang 412.99

PM7_Electron_Affinity_ev 4.68

PM7_Ionization_Energy_ev 10.806

PM7_Energy_Gap_ev 6.126

PM7_Global_Hardness_ev 3.063

PM7_Global_Softness_ev 0.32647730982696704

PM7_Chemical_Potential_ev -7.743

PM7_Electronigativity_ev 7.743

PM7_Back_Donation_Energy_ev -0.76575

PM7_Electrophilicity_ev 9.786818315377081

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N4CCOCC4

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N1CCOCC1

InChI 1/C18H22N4O4/c23-16-12-22-11-13-10-14(3-4-15(13)19-18(22)20-16)26-7-1-2-17(24)21-5-8-25-9-6-21/h3-4,10H,1-2,5-9,11-12H2,(H,19,20,23)/p+1/fC18H23N4O4/h19-20H/q+1

InChI_3D 1S/C18H23N4O4/c23-16-12-22-11-13-10-14(3-4-15(13)19-18(22)20-16)26-7-1-2-17(24)21-5-8-25-9-6-21/h3-4,10,19H,1-2,5-9,11-12H2,(H,20,23)

AuxInfo 1/1/N:17,16,2,1,12,13,18,14,15,3,10,11,4,6,5,7,9,8,19,20,22,21,23,24,25,26/E:(5,6)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s12;s13;s9;s16;s17;s5d8;s7s8;s8s10s11;s9s12s13;d7;d9;s14s15;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;-3.4539,-2.0018,0;-5.1889,-2.0068,0;-3.451,-3.007,0;-5.186,-3.012,0;-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;-4.3171,-3.5172,0;-.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;-3.2852,-1.5311,0;-2.9612,-2.0867,0;-5.6812,-2.0946,0;-5.3604,-1.5371,0;-2.9591,-2.9178,0;-3.2768,-3.4757,0;-5.3575,-3.4817,0;-5.6785,-2.9257,0;-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 CHEMBL108641_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108641_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108641_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108641_p7.sdf

Formula	C₁₈H₂₃N₄O₄
MW	359.4
InChIKey	VAWNYCHSWYHLLA-BIWHDBSGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.46
logP	0.4917
PSA	94.96
MR	110.142
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.60328
PM7_Total_Energy_ev	-4440.49781
PM7_Electronic_Energy_ev	-32619.58294
PM7_Dipole_Debye	20.86573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.806
PM7_LUMO_Energy_ev	-4.68
PM7_COSMO_Area_square_ang	382.1
PM7_COSMO_Volue_cubic_ang	412.99
PM7_Electron_Affinity_ev	4.68
PM7_Ionization_Energy_ev	10.806
PM7_Energy_Gap_ev	6.126
PM7_Global_Hardness_ev	3.063
PM7_Global_Softness_ev	0.32647730982696704
PM7_Chemical_Potential_ev	-7.743
PM7_Electronigativity_ev	7.743
PM7_Back_Donation_Energy_ev	-0.76575
PM7_Electrophilicity_ev	9.786818315377081
OPENEYE_Name	7-(4-morpholino-4-oxo-butoxy)-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-2-one
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)CN3C2)OCCCC(=O)N4CCOCC4
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N1CCOCC1
InChI	1/C18H22N4O4/c23-16-12-22-11-13-10-14(3-4-15(13)19-18(22)20-16)26-7-1-2-17(24)21-5-8-25-9-6-21/h3-4,10H,1-2,5-9,11-12H2,(H,19,20,23)/p+1/fC18H23N4O4/h19-20H/q+1
InChI_3D	1S/C18H23N4O4/c23-16-12-22-11-13-10-14(3-4-15(13)19-18(22)20-16)26-7-1-2-17(24)21-5-8-25-9-6-21/h3-4,10,19H,1-2,5-9,11-12H2,(H,20,23)
AuxInfo	1/1/N:17,16,2,1,12,13,18,14,15,3,10,11,4,6,5,7,9,8,19,20,22,21,23,24,25,26/E:(5,6)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;;s12;s13;s9;s16;s17;s5d8;s7s8;s8s10s11;s9s12s13;d7;d9;s14s15;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;-3.4539,-2.0018,0;-5.1889,-2.0068,0;-3.451,-3.007,0;-5.186,-3.012,0;-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;-4.3171,-3.5172,0;-.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;-3.2852,-1.5311,0;-2.9612,-2.0867,0;-5.6812,-2.0946,0;-5.3604,-1.5371,0;-2.9591,-2.9178,0;-3.2768,-3.4757,0;-5.3575,-3.4817,0;-5.6785,-2.9257,0;-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	CHEMBL108641_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108641_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108641_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108641_p7.sdf