CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109058_p7 (9708)

Formula C₂₃H₃₃N₄O₅

MW 445.54

InChIKey CJKKDXUEKVBQJC-KMDHJYHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.89

logP 1.2095

PSA 126.19

MR 131.501

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.85385

PM7_Total_Energy_ev -5485.55012

PM7_Electronic_Energy_ev -47095.34976

PM7_Dipole_Debye 23.07812

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.532

PM7_LUMO_Energy_ev -4.561

PM7_COSMO_Area_square_ang 464.6

PM7_COSMO_Volue_cubic_ang 534.48

PM7_Electron_Affinity_ev 4.561

PM7_Ionization_Energy_ev 10.532

PM7_Energy_Gap_ev 5.971

PM7_Global_Hardness_ev 2.9855

PM7_Global_Softness_ev 0.33495226930162453

PM7_Chemical_Potential_ev -7.5465

PM7_Electronigativity_ev 7.5465

PM7_Back_Donation_Energy_ev -0.746375

PM7_Electrophilicity_ev 9.53770930329928

OPENEYE_Name ~{N}-cyclohexyl-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]-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)C(CO)CO

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

InChI 1/C23H32N4O5/c28-14-18(15-29)27(17-5-2-1-3-6-17)22(31)7-4-10-32-19-8-9-20-16(11-19)12-26-13-21(30)25-23(26)24-20/h8-9,11,17-18,28-29H,1-7,10,12-15H2,(H,24,25,30)/p+1/fC23H33N4O5/h24-25H/q+1

InChI_3D 1S/C23H33N4O5/c28-14-18(15-29)27(17-5-2-1-3-6-17)22(31)7-4-10-32-19-8-9-20-16(11-19)12-26-13-21(30)25-23(26)24-20/h8-9,11,17-18,24,28-29H,1-7,10,12-15H2,(H,25,30)

AuxInfo 1/1/N:12,13,14,19,15,16,18,2,1,20,3,10,11,21,22,4,17,23,6,5,7,9,8,24,25,26,27,30,31,28,29,32/E:(2,3)(5,6)(14,15)(28,29)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;s19;;;s21s22;s5d8;s7s8;s8s10s11;s9s17s23;d7;d9;s21;s22;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s30;s31;s24;/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;-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;-2.5966,.4982,0;-1.732,1.0007,0;-2.5879,-2.5018,0;-3.9529,-2.8718,0;-3.4554,-2.0043,0;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;-1.7205,-2.9993,0;-4.4504,-3.7392,0;-.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;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.8367,-2.9355,0;-2.3392,-2.0681,0;-3.5192,-3.1205,0;-4.3866,-2.623,0;-3.2067,-1.5706,0;4.585,-.7898,0;-1.719,-3.4993,0;-4.1991,-4.1715,0;2.6029,-.9989,0;

Duplicates CHEMBL109058_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109058_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109058_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109058_p7.sdf

Formula	C₂₃H₃₃N₄O₅
MW	445.54
InChIKey	CJKKDXUEKVBQJC-KMDHJYHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.89
logP	1.2095
PSA	126.19
MR	131.501
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.85385
PM7_Total_Energy_ev	-5485.55012
PM7_Electronic_Energy_ev	-47095.34976
PM7_Dipole_Debye	23.07812
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.532
PM7_LUMO_Energy_ev	-4.561
PM7_COSMO_Area_square_ang	464.6
PM7_COSMO_Volue_cubic_ang	534.48
PM7_Electron_Affinity_ev	4.561
PM7_Ionization_Energy_ev	10.532
PM7_Energy_Gap_ev	5.971
PM7_Global_Hardness_ev	2.9855
PM7_Global_Softness_ev	0.33495226930162453
PM7_Chemical_Potential_ev	-7.5465
PM7_Electronigativity_ev	7.5465
PM7_Back_Donation_Energy_ev	-0.746375
PM7_Electrophilicity_ev	9.53770930329928
OPENEYE_Name	~{N}-cyclohexyl-~{N}-[2-hydroxy-1-(hydroxymethyl)ethyl]-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)C(CO)CO
Canonical_SMILES	OCC(N(C(=O)CCCOc1ccc2c(c1)CN1C(=[NH]2)NC(=O)C1)C1CCCCC1)CO
InChI	1/C23H32N4O5/c28-14-18(15-29)27(17-5-2-1-3-6-17)22(31)7-4-10-32-19-8-9-20-16(11-19)12-26-13-21(30)25-23(26)24-20/h8-9,11,17-18,28-29H,1-7,10,12-15H2,(H,24,25,30)/p+1/fC23H33N4O5/h24-25H/q+1
InChI_3D	1S/C23H33N4O5/c28-14-18(15-29)27(17-5-2-1-3-6-17)22(31)7-4-10-32-19-8-9-20-16(11-19)12-26-13-21(30)25-23(26)24-20/h8-9,11,17-18,24,28-29H,1-7,10,12-15H2,(H,25,30)
AuxInfo	1/1/N:12,13,14,19,15,16,18,2,1,20,3,10,11,21,22,4,17,23,6,5,7,9,8,24,25,26,27,30,31,28,29,32/E:(2,3)(5,6)(14,15)(28,29)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;s4;s7;;s12;s12;s13;s14;s15s16;s9;s18;s19;;;s21s22;s5d8;s7s8;s8s10s11;s9s17s23;d7;d9;s21;s22;s6s20;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s30;s31;s24;/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;-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;-2.5966,.4982,0;-1.732,1.0007,0;-2.5879,-2.5018,0;-3.9529,-2.8718,0;-3.4554,-2.0043,0;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;-1.7205,-2.9993,0;-4.4504,-3.7392,0;-.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;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;-2.8367,-2.9355,0;-2.3392,-2.0681,0;-3.5192,-3.1205,0;-4.3866,-2.623,0;-3.2067,-1.5706,0;4.585,-.7898,0;-1.719,-3.4993,0;-4.1991,-4.1715,0;2.6029,-.9989,0;
Duplicates	CHEMBL109058_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109058_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109058_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109058_p7.sdf