CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110087_p7 (10873)

Formula C₂₅H₃₃N₆O₃

MW 465.57

InChIKey LQKXXRLAPJPLIX-KBCGXEHJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.753

PSA 103.55

MR 140.938

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.76176

PM7_Total_Energy_ev -5512.83675

PM7_Electronic_Energy_ev -54631.88018

PM7_Dipole_Debye 11.66158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.523

PM7_LUMO_Energy_ev -4.136

PM7_COSMO_Area_square_ang 436.83

PM7_COSMO_Volue_cubic_ang 570.68

PM7_Electron_Affinity_ev 4.136

PM7_Ionization_Energy_ev 11.523

PM7_Energy_Gap_ev 7.387

PM7_Global_Hardness_ev 3.6935

PM7_Global_Softness_ev 0.27074590496818735

PM7_Chemical_Potential_ev -7.8295

PM7_Electronigativity_ev 7.8295

PM7_Back_Donation_Energy_ev -0.923375

PM7_Electrophilicity_ev 8.298506870177338

OPENEYE_Name ~{N}-cyclohexyl-~{N}-(2-imidazol-1-ylethyl)-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)CCn5ccnc5

Canonical_SMILES O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)CCn1cncc1

InChI 1/C25H32N6O3/c32-23-17-30-16-19-15-21(8-9-22(19)27-25(30)28-23)34-14-4-7-24(33)31(20-5-2-1-3-6-20)13-12-29-11-10-26-18-29/h8-11,15,18,20H,1-7,12-14,16-17H2,(H,27,28,32)/p+1/fC25H33N6O3/h27-28H/q+1

InChI_3D 1S/C25H33N6O3/c32-23-17-30-16-19-15-21(8-9-22(19)27-25(30)28-23)34-14-4-7-24(33)31(20-5-2-1-3-6-20)13-12-29-11-10-26-18-29/h8-11,15,18,20,27H,1-7,12-14,16-17H2,(H,28,32)

AuxInfo 1/1/N:15,16,17,22,18,19,21,2,1,4,5,23,24,25,3,13,14,6,7,20,9,8,10,12,11,26,27,29,28,30,31,32,33,34/E:(2,3)(5,6)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s3;s1d7;s2d3;;;;s7;s10;;s15;s15;s16;s17;s18s19;s12;s21;;s23;s22;s4d6;s8d11;s5s6s23;s10s11;s11s13s14;s12s20s24;d10;d12;s9s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s27;/rC:.8679,-.4978,0;;.8679,1.5135,0;-.1327,-3.33,0;-.8071,-2.5915,0;-1.6107,-3.9977,0;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;-2.5879,-2.5018,0;-3.4554,-2.0043,0;-1.732,1.0007,0;-.6296,-4.1994,0;2.6037,-.4989,0;-1.7205,-2.9993,0;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;.3642,-3.2748,0;-.7051,-2.1021,0;-1.9803,-4.3344,0;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;-2.8367,-2.9355,0;-2.3392,-2.0681,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;

Duplicates CHEMBL110087_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110087_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110087_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110087_p7.sdf

Formula	C₂₅H₃₃N₆O₃
MW	465.57
InChIKey	LQKXXRLAPJPLIX-KBCGXEHJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.753
PSA	103.55
MR	140.938
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.76176
PM7_Total_Energy_ev	-5512.83675
PM7_Electronic_Energy_ev	-54631.88018
PM7_Dipole_Debye	11.66158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.523
PM7_LUMO_Energy_ev	-4.136
PM7_COSMO_Area_square_ang	436.83
PM7_COSMO_Volue_cubic_ang	570.68
PM7_Electron_Affinity_ev	4.136
PM7_Ionization_Energy_ev	11.523
PM7_Energy_Gap_ev	7.387
PM7_Global_Hardness_ev	3.6935
PM7_Global_Softness_ev	0.27074590496818735
PM7_Chemical_Potential_ev	-7.8295
PM7_Electronigativity_ev	7.8295
PM7_Back_Donation_Energy_ev	-0.923375
PM7_Electrophilicity_ev	8.298506870177338
OPENEYE_Name	~{N}-cyclohexyl-~{N}-(2-imidazol-1-ylethyl)-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)CCn5ccnc5
Canonical_SMILES	O=C1NC2=[NH]c3c(CN2C1)cc(cc3)OCCCC(=O)N(C1CCCCC1)CCn1cncc1
InChI	1/C25H32N6O3/c32-23-17-30-16-19-15-21(8-9-22(19)27-25(30)28-23)34-14-4-7-24(33)31(20-5-2-1-3-6-20)13-12-29-11-10-26-18-29/h8-11,15,18,20H,1-7,12-14,16-17H2,(H,27,28,32)/p+1/fC25H33N6O3/h27-28H/q+1
InChI_3D	1S/C25H33N6O3/c32-23-17-30-16-19-15-21(8-9-22(19)27-25(30)28-23)34-14-4-7-24(33)31(20-5-2-1-3-6-20)13-12-29-11-10-26-18-29/h8-11,15,18,20,27H,1-7,12-14,16-17H2,(H,28,32)
AuxInfo	1/1/N:15,16,17,22,18,19,21,2,1,4,5,23,24,25,3,13,14,6,7,20,9,8,10,12,11,26,27,29,28,30,31,32,33,34/E:(2,3)(5,6)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;;s3;s1d7;s2d3;;;;s7;s10;;s15;s15;s16;s17;s18s19;s12;s21;;s23;s22;s4d6;s8d11;s5s6s23;s10s11;s11s13s14;s12s20s24;d10;d12;s9s25;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s29;s27;/rC:.8679,-.4978,0;;.8679,1.5135,0;-.1327,-3.33,0;-.8071,-2.5915,0;-1.6107,-3.9977,0;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;-2.5879,-2.5018,0;-3.4554,-2.0043,0;-1.732,1.0007,0;-.6296,-4.1994,0;2.6037,-.4989,0;-1.7205,-2.9993,0;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;.3642,-3.2748,0;-.7051,-2.1021,0;-1.9803,-4.3344,0;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;-2.8367,-2.9355,0;-2.3392,-2.0681,0;-3.2067,-1.5706,0;-3.7042,-2.438,0;-1.9833,1.433,0;-1.4808,.5684,0;4.585,-.7898,0;2.6029,-.9989,0;
Duplicates	CHEMBL110087_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110087_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110087_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110087_p7.sdf