CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110675_p7 (11548)

Formula C₂₂H₃₀N₅O₄

MW 428.51

InChIKey XHJWUSMWZCDVEH-SQOXCAAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.0419

PSA 128.82

MR 127.278

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.34742

PM7_Total_Energy_ev -5213.79934

PM7_Electronic_Energy_ev -43426.52659

PM7_Dipole_Debye 21.84176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.858

PM7_LUMO_Energy_ev -4.584

PM7_COSMO_Area_square_ang 450.41

PM7_COSMO_Volue_cubic_ang 513.27

PM7_Electron_Affinity_ev 4.584

PM7_Ionization_Energy_ev 10.858

PM7_Energy_Gap_ev 6.274

PM7_Global_Hardness_ev 3.137

PM7_Global_Softness_ev 0.318775900541919

PM7_Chemical_Potential_ev -7.721

PM7_Electronigativity_ev 7.721

PM7_Back_Donation_Energy_ev -0.78425

PM7_Electrophilicity_ev 9.501727924768888

OPENEYE_Name ~{N}-(2-amino-2-oxo-ethyl)-~{N}-cyclohexyl-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(C4CCCCC4)CC(=O)N

Canonical_SMILES NC(=O)CN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1

InChI 1/C22H29N5O4/c23-19(28)13-27(16-5-2-1-3-6-16)21(30)7-4-10-31-17-8-9-18-15(11-17)12-26-14-20(29)25-22(26)24-18/h8-9,11,16H,1-7,10,12-14H2,(H2,23,28)(H,24,25,29)/p+1/fC22H30N5O4/h24-25H,23H2/q+1

InChI_3D 1S/C22H30N5O4/c23-19(28)13-27(16-5-2-1-3-6-16)21(30)7-4-10-31-17-8-9-18-15(11-17)12-26-14-20(29)25-22(26)24-18/h8-9,11,16,24H,1-7,10,12-14H2,(H2,23,28)(H,25,29)

AuxInfo 1/1/N:13,14,15,21,16,17,19,2,1,22,3,11,20,12,4,18,6,5,10,7,9,8,26,23,24,25,27,30,28,29,31/E:(2,3)(5,6)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s4;s7;;s13;s13;s14;s15;s16s17;s9;s10;s19;s21;s5d8;s7s8;s8s11s12;s10;s9s18s20;d7;d9;d10;s6s22;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s26;s26;s23;/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;-2.5879,-2.5018,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-3.4554,-2.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-2.585,-3.5018,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-1.7234,-1.9993,0;-.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;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-5.5149,-2.7696,0;-3.2099,-.4366,0;-3.7124,.428,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;-3.0173,-3.753,0;-2.1513,-3.7505,0;2.6029,-.9989,0;

Duplicates CHEMBL110675_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110675_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110675_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110675_p7.sdf

Formula	C₂₂H₃₀N₅O₄
MW	428.51
InChIKey	XHJWUSMWZCDVEH-SQOXCAAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.0419
PSA	128.82
MR	127.278
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.34742
PM7_Total_Energy_ev	-5213.79934
PM7_Electronic_Energy_ev	-43426.52659
PM7_Dipole_Debye	21.84176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.858
PM7_LUMO_Energy_ev	-4.584
PM7_COSMO_Area_square_ang	450.41
PM7_COSMO_Volue_cubic_ang	513.27
PM7_Electron_Affinity_ev	4.584
PM7_Ionization_Energy_ev	10.858
PM7_Energy_Gap_ev	6.274
PM7_Global_Hardness_ev	3.137
PM7_Global_Softness_ev	0.318775900541919
PM7_Chemical_Potential_ev	-7.721
PM7_Electronigativity_ev	7.721
PM7_Back_Donation_Energy_ev	-0.78425
PM7_Electrophilicity_ev	9.501727924768888
OPENEYE_Name	~{N}-(2-amino-2-oxo-ethyl)-~{N}-cyclohexyl-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(C4CCCCC4)CC(=O)N
Canonical_SMILES	NC(=O)CN(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1
InChI	1/C22H29N5O4/c23-19(28)13-27(16-5-2-1-3-6-16)21(30)7-4-10-31-17-8-9-18-15(11-17)12-26-14-20(29)25-22(26)24-18/h8-9,11,16H,1-7,10,12-14H2,(H2,23,28)(H,24,25,29)/p+1/fC22H30N5O4/h24-25H,23H2/q+1
InChI_3D	1S/C22H30N5O4/c23-19(28)13-27(16-5-2-1-3-6-16)21(30)7-4-10-31-17-8-9-18-15(11-17)12-26-14-20(29)25-22(26)24-18/h8-9,11,16,24H,1-7,10,12-14H2,(H2,23,28)(H,25,29)
AuxInfo	1/1/N:13,14,15,21,16,17,19,2,1,22,3,11,20,12,4,18,6,5,10,7,9,8,26,23,24,25,27,30,28,29,31/E:(2,3)(5,6)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s4;s7;;s13;s13;s14;s15;s16s17;s9;s10;s19;s21;s5d8;s7s8;s8s11s12;s10;s9s18s20;d7;d9;d10;s6s22;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s26;s26;s23;/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;-2.5879,-2.5018,0;2.6012,1.5124,0;4.4313,1.3165,0;-7.8161,-2.0389,0;-7.1762,-1.2704,0;-7.4759,-2.9793,0;-6.1861,-1.444,0;-6.4858,-3.153,0;-5.8359,-2.3862,0;-3.4612,-.0043,0;-3.4554,-2.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4307,-.3142,0;3.4726,1.0054,0;-2.585,-3.5018,0;-4.3229,-1.5068,0;6.0234,.5007,0;-5.1932,-.0093,0;-1.7234,-1.9993,0;-.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;-8.2491,-2.2889,0;-8.1382,-1.6565,0;-7.6099,-1.0216,0;-7.0061,-.8002,0;-7.4759,-3.4793,0;-7.9684,-3.0657,0;-6.1875,-.944,0;-5.6941,-1.3548,0;-6.0535,-3.4043,0;-6.6573,-3.6226,0;-5.5149,-2.7696,0;-3.2099,-.4366,0;-3.7124,.428,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;-3.0173,-3.753,0;-2.1513,-3.7505,0;2.6029,-.9989,0;
Duplicates	CHEMBL110675_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110675_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110675_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110675_p7.sdf