CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111547_p0_t1 (12588)

Formula C₂₄H₃₃N₈O₂

MW 465.58

InChIKey HBQKKFACQRPHGJ-DGDANXICNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 3.2376

PSA 118.81

MR 136.373

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.40373

PM7_Total_Energy_ev -5465.53718

PM7_Electronic_Energy_ev -50182.84049

PM7_Dipole_Debye 19.93881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.612

PM7_LUMO_Energy_ev -3.959

PM7_COSMO_Area_square_ang 490.93

PM7_COSMO_Volue_cubic_ang 567.66

PM7_Electron_Affinity_ev 3.959

PM7_Ionization_Energy_ev 10.612

PM7_Energy_Gap_ev 6.653

PM7_Global_Hardness_ev 3.3265

PM7_Global_Softness_ev 0.3006162633398467

PM7_Chemical_Potential_ev -7.2855

PM7_Electronigativity_ev 7.2855

PM7_Back_Donation_Energy_ev -0.831625

PM7_Electrophilicity_ev 7.978131707500376

OPENEYE_Name 7-[4-[1-(1-isobutylpiperidin-1-ium-4-yl)tetrazol-5-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCc4nnnn4C5CC[NH+](CC5)CC(C)C

Canonical_SMILES O=c1[nH]c2c([nH]1)nc1c(c2)cc(cc1)OCCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC(C)C

InChI 1/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/p+1/fC24H33N8O2/h26-27,31H/q+1

InChI_3D 1S/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/p+1

AuxInfo 1/1/N:17,18,20,21,19,2,1,12,13,14,15,23,4,3,22,24,5,16,8,6,7,10,9,11,25,30,31,26,27,28,32,29,33,34/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s19;s20;;s21;s17s18s22;d6s9;d10;s26;d27;s10s16s28;s7s11;s9s11;s14s15s22;d11;s8s23;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s31;s32;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;-5.1903,-1.0093,0;5.0234,.501,0;-3.0537,-3.538,0;-4.7706,-3.788,0;-2.9089,-4.5327,0;-4.6258,-4.7827,0;-3.9838,-3.1707,0;-2.3018,-7.7338,0;-.8901,-7.65,0;-4.3258,-.5068,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.3856,-6.3221,0;-1.732,1.0007,0;-1.6378,-6.986,0;2.6037,-.4989,0;-6.1038,-.6024,0;-6.7721,-1.3483,0;-6.2712,-2.2157,0;-5.289,-2.0049,0;4.4313,1.3165,0;4.4307,-.3142,0;-3.6942,-5.1601,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-2.9531,-3.0482,0;-2.5539,-3.5525,0;-5.2455,-3.9444,0;-5.0066,-3.3472,0;-2.4344,-4.3749,0;-2.6702,-4.9721,0;-4.7292,-5.2719,0;-5.1255,-4.7667,0;-3.7214,-2.7451,0;-2.6757,-7.4018,0;-1.9279,-8.0658,0;-2.6338,-8.1077,0;-1.2221,-8.0239,0;-.5581,-7.2761,0;-.5162,-7.982,0;-4.577,-.0745,0;-4.0745,-.9391,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.0536,-5.9482,0;-2.7176,-6.6959,0;-1.4808,.5684,0;-1.9833,1.433,0;-1.3058,-6.6122,0;4.586,1.792,0;4.585,-.7898,0;-3.9578,-5.5849,0;

Duplicates CHEMBL111547_p0_t1;CHEMBL111547_p7_t1;CHEMBL1203042_m2_p0_t1;CHEMBL1203042_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t1.sdf

Formula	C₂₄H₃₃N₈O₂
MW	465.58
InChIKey	HBQKKFACQRPHGJ-DGDANXICNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	3.2376
PSA	118.81
MR	136.373
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.40373
PM7_Total_Energy_ev	-5465.53718
PM7_Electronic_Energy_ev	-50182.84049
PM7_Dipole_Debye	19.93881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.612
PM7_LUMO_Energy_ev	-3.959
PM7_COSMO_Area_square_ang	490.93
PM7_COSMO_Volue_cubic_ang	567.66
PM7_Electron_Affinity_ev	3.959
PM7_Ionization_Energy_ev	10.612
PM7_Energy_Gap_ev	6.653
PM7_Global_Hardness_ev	3.3265
PM7_Global_Softness_ev	0.3006162633398467
PM7_Chemical_Potential_ev	-7.2855
PM7_Electronigativity_ev	7.2855
PM7_Back_Donation_Energy_ev	-0.831625
PM7_Electrophilicity_ev	7.978131707500376
OPENEYE_Name	7-[4-[1-(1-isobutylpiperidin-1-ium-4-yl)tetrazol-5-yl]butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCc4nnnn4C5CC[NH+](CC5)CC(C)C
Canonical_SMILES	O=c1[nH]c2c([nH]1)nc1c(c2)cc(cc1)OCCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC(C)C
InChI	1/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/p+1/fC24H33N8O2/h26-27,31H/q+1
InChI_3D	1S/C24H32N8O2/c1-16(2)15-31-10-8-18(9-11-31)32-22(28-29-30-32)5-3-4-12-34-19-6-7-20-17(13-19)14-21-23(25-20)27-24(33)26-21/h6-7,13-14,16,18H,3-5,8-12,15H2,1-2H3,(H2,25,26,27,33)/p+1
AuxInfo	1/1/N:17,18,20,21,19,2,1,12,13,14,15,23,4,3,22,24,5,16,8,6,7,10,9,11,25,30,31,26,27,28,32,29,33,34/E:(1,2)(8,9)(10,11)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s19;s20;;s21;s17s18s22;d6s9;d10;s26;d27;s10s16s28;s7s11;s9s11;s14s15s22;d11;s8s23;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s31;s32;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;-5.1903,-1.0093,0;5.0234,.501,0;-3.0537,-3.538,0;-4.7706,-3.788,0;-2.9089,-4.5327,0;-4.6258,-4.7827,0;-3.9838,-3.1707,0;-2.3018,-7.7338,0;-.8901,-7.65,0;-4.3258,-.5068,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.3856,-6.3221,0;-1.732,1.0007,0;-1.6378,-6.986,0;2.6037,-.4989,0;-6.1038,-.6024,0;-6.7721,-1.3483,0;-6.2712,-2.2157,0;-5.289,-2.0049,0;4.4313,1.3165,0;4.4307,-.3142,0;-3.6942,-5.1601,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-2.9531,-3.0482,0;-2.5539,-3.5525,0;-5.2455,-3.9444,0;-5.0066,-3.3472,0;-2.4344,-4.3749,0;-2.6702,-4.9721,0;-4.7292,-5.2719,0;-5.1255,-4.7667,0;-3.7214,-2.7451,0;-2.6757,-7.4018,0;-1.9279,-8.0658,0;-2.6338,-8.1077,0;-1.2221,-8.0239,0;-.5581,-7.2761,0;-.5162,-7.982,0;-4.577,-.0745,0;-4.0745,-.9391,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-2.0536,-5.9482,0;-2.7176,-6.6959,0;-1.4808,.5684,0;-1.9833,1.433,0;-1.3058,-6.6122,0;4.586,1.792,0;4.585,-.7898,0;-3.9578,-5.5849,0;
Duplicates	CHEMBL111547_p0_t1;CHEMBL111547_p7_t1;CHEMBL1203042_m2_p0_t1;CHEMBL1203042_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111547_p0_t1.sdf