CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106141_p7 (6445)

Formula C₂₂H₃₁N₄O₃

MW 399.51

InChIKey VEUBQXGSSUVCLB-SPHWXMIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

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 2.94

logP 2.8746

PSA 85.73

MR 124.37

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.19212

PM7_Total_Energy_ev -4745.6194

PM7_Electronic_Energy_ev -39101.28297

PM7_Dipole_Debye 22.22262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.676

PM7_LUMO_Energy_ev -4.585

PM7_COSMO_Area_square_ang 436.01

PM7_COSMO_Volue_cubic_ang 488.61

PM7_Electron_Affinity_ev 4.585

PM7_Ionization_Energy_ev 10.676

PM7_Energy_Gap_ev 6.091

PM7_Global_Hardness_ev 3.0455

PM7_Global_Softness_ev 0.3283533081595797

PM7_Chemical_Potential_ev -7.6305

PM7_Electronigativity_ev 7.6305

PM7_Back_Donation_Energy_ev -0.761375

PM7_Electrophilicity_ev 9.55910856181251

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

SMILES c1cc(cc2c1[NH+]=C3NC(=O)C(N3C2)C)OCCCC(=O)N(C4CCCCC4)C

Canonical_SMILES O=C1NC2=[NH]c3c(CN2[C@@H]1C)cc(cc3)OCCCC(=O)N(C1CCCCC1)C

InChI 1/C22H30N4O3/c1-15-21(28)24-22-23-19-11-10-18(13-16(19)14-26(15)22)29-12-6-9-20(27)25(2)17-7-4-3-5-8-17/h10-11,13,15,17H,3-9,12,14H2,1-2H3,(H,23,24,28)/p+1/fC22H31N4O3/h23-24H/q+1

InChI_3D 1S/C22H31N4O3/c1-15-21(28)24-22-23-19-11-10-18(13-16(19)14-26(15)22)29-12-6-9-20(27)25(2)17-7-4-3-5-8-17/h10-11,13,15,17,23H,3-9,12,14H2,1-2H3,(H,24,28)/t15-/m1/s1

AuxInfo 1/1/N:18,19,11,12,13,21,14,15,20,2,1,22,3,10,16,4,17,6,5,9,7,8,23,24,26,25,28,27,29/E:(4,5)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;s16;;s9;s20;s21;s5d8;s7s8;s8s10s16;s9s17s19;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;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;2.6012,1.5124,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;4.4313,1.3165,0;-5.1983,1.7407,0;5.9471,2.191,0;-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;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;4.2281,1.7733,0;-4.7053,1.6572,0;6.197,1.7579,0;6.3802,2.4408,0;5.6973,2.6241,0;-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 CHEMBL106141_p7;CHEMBL110787_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106141_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106141_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106141_p7.sdf

Formula	C₂₂H₃₁N₄O₃
MW	399.51
InChIKey	VEUBQXGSSUVCLB-SPHWXMIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
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	2.94
logP	2.8746
PSA	85.73
MR	124.37
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.19212
PM7_Total_Energy_ev	-4745.6194
PM7_Electronic_Energy_ev	-39101.28297
PM7_Dipole_Debye	22.22262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.676
PM7_LUMO_Energy_ev	-4.585
PM7_COSMO_Area_square_ang	436.01
PM7_COSMO_Volue_cubic_ang	488.61
PM7_Electron_Affinity_ev	4.585
PM7_Ionization_Energy_ev	10.676
PM7_Energy_Gap_ev	6.091
PM7_Global_Hardness_ev	3.0455
PM7_Global_Softness_ev	0.3283533081595797
PM7_Chemical_Potential_ev	-7.6305
PM7_Electronigativity_ev	7.6305
PM7_Back_Donation_Energy_ev	-0.761375
PM7_Electrophilicity_ev	9.55910856181251
OPENEYE_Name	~{N}-cyclohexyl-~{N}-methyl-4-[[(3~{R})-3-methyl-2-oxo-3,5-dihydro-1~{H}-imidazo[2,1-b]quinazolin-10-ium-7-yl]oxy]butanamide
SMILES	c1cc(cc2c1[NH+]=C3NC(=O)C(N3C2)C)OCCCC(=O)N(C4CCCCC4)C
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2[C@@H]1C)cc(cc3)OCCCC(=O)N(C1CCCCC1)C
InChI	1/C22H30N4O3/c1-15-21(28)24-22-23-19-11-10-18(13-16(19)14-26(15)22)29-12-6-9-20(27)25(2)17-7-4-3-5-8-17/h10-11,13,15,17H,3-9,12,14H2,1-2H3,(H,23,24,28)/p+1/fC22H31N4O3/h23-24H/q+1
InChI_3D	1S/C22H31N4O3/c1-15-21(28)24-22-23-19-11-10-18(13-16(19)14-26(15)22)29-12-6-9-20(27)25(2)17-7-4-3-5-8-17/h10-11,13,15,17,23H,3-9,12,14H2,1-2H3,(H,24,28)/t15-/m1/s1
AuxInfo	1/1/N:18,19,11,12,13,21,14,15,20,2,1,22,3,10,16,4,17,6,5,9,7,8,23,24,26,25,28,27,29/E:(4,5)(7,8)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;;s11;s11;s12;s13;s7;s14s15;s16;;s9;s20;s21;s5d8;s7s8;s8s10s16;s9s17s19;d7;d9;s6s22;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s24;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;2.6012,1.5124,0;-6.498,3.2744,0;-6.8382,2.334,0;-5.5146,3.4557,0;-6.1884,1.5672,0;-4.8647,2.6888,0;4.4313,1.3165,0;-5.1983,1.7407,0;5.9471,2.191,0;-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;-6.5009,3.7744,0;-6.9908,3.3593,0;-7.272,2.5828,0;-7.1581,1.9498,0;-5.083,3.7082,0;-5.6888,3.9244,0;-6.6206,1.3159,0;-6.0169,1.0975,0;-4.4295,2.4427,0;-4.5459,3.074,0;4.2281,1.7733,0;-4.7053,1.6572,0;6.197,1.7579,0;6.3802,2.4408,0;5.6973,2.6241,0;-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	CHEMBL106141_p7;CHEMBL110787_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106141_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106141_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106141_p7.sdf