CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109599_p0_t1 (10324)

Formula C₂₇H₃₇N₈O₂

MW 505.64

InChIKey QQCLEDKSDNPNDX-XKTLSJQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 79

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 1

XLogP3 0

XLogP 4.56

logP 4.1619

PSA 118.81

MR 148.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 174.48657

PM7_Total_Energy_ev -5888.30733

PM7_Electronic_Energy_ev -56455.9915

PM7_Dipole_Debye 17.40158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.571

PM7_LUMO_Energy_ev -3.893

PM7_COSMO_Area_square_ang 527.96

PM7_COSMO_Volue_cubic_ang 617.7

PM7_Electron_Affinity_ev 3.893

PM7_Ionization_Energy_ev 10.571

PM7_Energy_Gap_ev 6.678

PM7_Global_Hardness_ev 3.339

PM7_Global_Softness_ev 0.2994908655286014

PM7_Chemical_Potential_ev -7.232

PM7_Electronigativity_ev 7.232

PM7_Back_Donation_Energy_ev -0.83475

PM7_Electrophilicity_ev 7.831959269242288

OPENEYE_Name 7-[4-[1-[1-(cyclohexylmethyl)piperidin-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)CC6CCCCC6

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCC1

InChI 1/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-4-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-2-1-3-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1/fC27H37N8O2/h29-30,34H/q+1

InChI_3D 1S/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-4-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-2-1-3-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1

AuxInfo 1/1/N:12,13,14,25,26,15,16,23,2,1,17,18,19,20,27,4,3,24,21,5,22,8,6,7,10,9,11,28,33,34,29,30,31,35,32,36,37/E:(2,3)(6,7)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;s10;s21;s23;s25;s26;d6s9;d10;s29;d30;s10s22s31;s7s11;s9s11;s19s20s24;d11;s8s27;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s35;/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;-.7874,-9.4734,0;-1.7175,-9.1061,0;-.0006,-8.8561,0;-1.8623,-8.1114,0;-.1454,-7.8614,0;-3.0537,-3.538,0;-4.7706,-3.788,0;-2.9089,-4.5327,0;-4.6258,-4.7827,0;-1.077,-7.484,0;-3.9838,-3.1707,0;-4.3258,-.5068,0;-2.3856,-6.3221,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;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;-.4145,-9.8065,0;-1.0498,-9.899,0;-1.8181,-9.5959,0;-2.2173,-9.0916,0;.4743,-8.6997,0;.2355,-9.2969,0;-2.3368,-8.2692,0;-2.101,-7.672,0;-.042,-7.3723,0;.3543,-7.8774,0;-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;-.8133,-7.0592,0;-3.7214,-2.7451,0;-4.577,-.0745,0;-4.0745,-.9391,0;-2.7176,-6.6959,0;-2.0536,-5.9482,0;-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;4.586,1.792,0;4.585,-.7898,0;-3.9578,-5.5849,0;

Duplicates CHEMBL109599_p0_t1;CHEMBL109599_p7_t1;CHEMBL1203055_m2_p0_t1;CHEMBL1203055_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t1.sdf

Formula	C₂₇H₃₇N₈O₂
MW	505.64
InChIKey	QQCLEDKSDNPNDX-XKTLSJQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	79
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	1
XLogP3	0
XLogP	4.56
logP	4.1619
PSA	118.81
MR	148.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	174.48657
PM7_Total_Energy_ev	-5888.30733
PM7_Electronic_Energy_ev	-56455.9915
PM7_Dipole_Debye	17.40158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.571
PM7_LUMO_Energy_ev	-3.893
PM7_COSMO_Area_square_ang	527.96
PM7_COSMO_Volue_cubic_ang	617.7
PM7_Electron_Affinity_ev	3.893
PM7_Ionization_Energy_ev	10.571
PM7_Energy_Gap_ev	6.678
PM7_Global_Hardness_ev	3.339
PM7_Global_Softness_ev	0.2994908655286014
PM7_Chemical_Potential_ev	-7.232
PM7_Electronigativity_ev	7.232
PM7_Back_Donation_Energy_ev	-0.83475
PM7_Electrophilicity_ev	7.831959269242288
OPENEYE_Name	7-[4-[1-[1-(cyclohexylmethyl)piperidin-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)CC6CCCCC6
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCC1
InChI	1/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-4-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-2-1-3-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1/fC27H37N8O2/h29-30,34H/q+1
InChI_3D	1S/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-4-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-2-1-3-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:12,13,14,25,26,15,16,23,2,1,17,18,19,20,27,4,3,24,21,5,22,8,6,7,10,9,11,28,33,34,29,30,31,35,32,36,37/E:(2,3)(6,7)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;s10;s21;s23;s25;s26;d6s9;d10;s29;d30;s10s22s31;s7s11;s9s11;s19s20s24;d11;s8s27;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s35;/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;-.7874,-9.4734,0;-1.7175,-9.1061,0;-.0006,-8.8561,0;-1.8623,-8.1114,0;-.1454,-7.8614,0;-3.0537,-3.538,0;-4.7706,-3.788,0;-2.9089,-4.5327,0;-4.6258,-4.7827,0;-1.077,-7.484,0;-3.9838,-3.1707,0;-4.3258,-.5068,0;-2.3856,-6.3221,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;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;-.4145,-9.8065,0;-1.0498,-9.899,0;-1.8181,-9.5959,0;-2.2173,-9.0916,0;.4743,-8.6997,0;.2355,-9.2969,0;-2.3368,-8.2692,0;-2.101,-7.672,0;-.042,-7.3723,0;.3543,-7.8774,0;-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;-.8133,-7.0592,0;-3.7214,-2.7451,0;-4.577,-.0745,0;-4.0745,-.9391,0;-2.7176,-6.6959,0;-2.0536,-5.9482,0;-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;4.586,1.792,0;4.585,-.7898,0;-3.9578,-5.5849,0;
Duplicates	CHEMBL109599_p0_t1;CHEMBL109599_p7_t1;CHEMBL1203055_m2_p0_t1;CHEMBL1203055_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t1.sdf