CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109373_p0_t1 (10061)

Formula C₂₃H₃₁N₈O₂

MW 451.55

InChIKey JFXOBMPINYYVEI-RHZSKWQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 4

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 2.96

logP 2.8475

PSA 118.81

MR 131.566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.71389

PM7_Total_Energy_ev -5315.49294

PM7_Electronic_Energy_ev -46625.21309

PM7_Dipole_Debye 34.92594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.194

PM7_LUMO_Energy_ev -4.081

PM7_COSMO_Area_square_ang 474.67

PM7_COSMO_Volue_cubic_ang 550.72

PM7_Electron_Affinity_ev 4.081

PM7_Ionization_Energy_ev 10.194

PM7_Energy_Gap_ev 6.113

PM7_Global_Hardness_ev 3.0565

PM7_Global_Softness_ev 0.32717160150498936

PM7_Chemical_Potential_ev -7.1375

PM7_Electronigativity_ev 7.1375

PM7_Back_Donation_Energy_ev -0.764125

PM7_Electrophilicity_ev 8.333699697366269

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH+](CC5)CC(C)C

Canonical_SMILES CC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)C

InChI 1/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/p+1/fC23H31N8O2/h25-26,30H/q+1

InChI_3D 1S/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/p+1

AuxInfo 1/1/N:17,18,20,19,2,1,12,13,14,15,22,4,3,21,23,5,16,8,6,7,10,9,11,24,29,30,25,26,27,31,28,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s19;;s20;s17s18s21;d6s9;d10;s25;d26;s10s16s27;s7s11;s9s11;s14s15s21;d11;s8s22;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;s29;s30;s31;/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;-4.3258,-.5068,0;5.0234,.501,0;-2.7485,-2.5359,0;-4.4654,-2.7859,0;-2.6036,-3.5306,0;-4.3205,-3.7806,0;-3.6786,-2.1686,0;-1.2295,-4.7382,0;-1.1457,-6.1499,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.6412,-4.822,0;-1.732,1.0007,0;-1.8934,-5.4859,0;2.6037,-.4989,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;-4.4244,-1.5024,0;4.4313,1.3165,0;4.4307,-.3142,0;-3.3889,-4.158,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-2.6479,-2.0461,0;-2.2487,-2.5504,0;-4.9403,-2.9423,0;-4.7014,-2.3451,0;-2.1292,-3.3728,0;-2.365,-3.97,0;-4.424,-4.2697,0;-4.8203,-3.7646,0;-3.4161,-1.743,0;-1.6033,-4.4062,0;-.8556,-5.0702,0;-.8975,-4.3643,0;-.8137,-5.776,0;-1.4777,-6.5238,0;-.7718,-6.4819,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.3454,.0659,0;-2.8479,.9305,0;-2.9732,-5.1958,0;-2.3092,-4.4481,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.2254,-5.8598,0;4.586,1.792,0;4.585,-.7898,0;-3.6526,-4.5828,0;

Duplicates CHEMBL109373_p0_t1;CHEMBL109373_p7_t1;CHEMBL1203078_m2_p0_t1;CHEMBL1203078_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t1.sdf

Formula	C₂₃H₃₁N₈O₂
MW	451.55
InChIKey	JFXOBMPINYYVEI-RHZSKWQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	4
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	2.96
logP	2.8475
PSA	118.81
MR	131.566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.71389
PM7_Total_Energy_ev	-5315.49294
PM7_Electronic_Energy_ev	-46625.21309
PM7_Dipole_Debye	34.92594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.194
PM7_LUMO_Energy_ev	-4.081
PM7_COSMO_Area_square_ang	474.67
PM7_COSMO_Volue_cubic_ang	550.72
PM7_Electron_Affinity_ev	4.081
PM7_Ionization_Energy_ev	10.194
PM7_Energy_Gap_ev	6.113
PM7_Global_Hardness_ev	3.0565
PM7_Global_Softness_ev	0.32717160150498936
PM7_Chemical_Potential_ev	-7.1375
PM7_Electronigativity_ev	7.1375
PM7_Back_Donation_Energy_ev	-0.764125
PM7_Electrophilicity_ev	8.333699697366269
OPENEYE_Name	7-[3-[1-(1-isobutylpiperidin-1-ium-4-yl)tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH+](CC5)CC(C)C
Canonical_SMILES	CC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)C
InChI	1/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/p+1/fC23H31N8O2/h25-26,30H/q+1
InChI_3D	1S/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/p+1
AuxInfo	1/1/N:17,18,20,19,2,1,12,13,14,15,22,4,3,21,23,5,16,8,6,7,10,9,11,24,29,30,25,26,27,31,28,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s19;;s20;s17s18s21;d6s9;d10;s25;d26;s10s16s27;s7s11;s9s11;s14s15s21;d11;s8s22;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;s29;s30;s31;/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;-4.3258,-.5068,0;5.0234,.501,0;-2.7485,-2.5359,0;-4.4654,-2.7859,0;-2.6036,-3.5306,0;-4.3205,-3.7806,0;-3.6786,-2.1686,0;-1.2295,-4.7382,0;-1.1457,-6.1499,0;-3.4612,-.0043,0;-2.5966,.4982,0;-2.6412,-4.822,0;-1.732,1.0007,0;-1.8934,-5.4859,0;2.6037,-.4989,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;-4.4244,-1.5024,0;4.4313,1.3165,0;4.4307,-.3142,0;-3.3889,-4.158,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-2.6479,-2.0461,0;-2.2487,-2.5504,0;-4.9403,-2.9423,0;-4.7014,-2.3451,0;-2.1292,-3.3728,0;-2.365,-3.97,0;-4.424,-4.2697,0;-4.8203,-3.7646,0;-3.4161,-1.743,0;-1.6033,-4.4062,0;-.8556,-5.0702,0;-.8975,-4.3643,0;-.8137,-5.776,0;-1.4777,-6.5238,0;-.7718,-6.4819,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.3454,.0659,0;-2.8479,.9305,0;-2.9732,-5.1958,0;-2.3092,-4.4481,0;-1.4808,.5684,0;-1.9833,1.433,0;-2.2254,-5.8598,0;4.586,1.792,0;4.585,-.7898,0;-3.6526,-4.5828,0;
Duplicates	CHEMBL109373_p0_t1;CHEMBL109373_p7_t1;CHEMBL1203078_m2_p0_t1;CHEMBL1203078_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p0_t1.sdf