CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109599_p0_t0 (10323)

Formula C₂₇H₃₆N₈O₂

MW 504.63

InChIKey QQCLEDKSDNPNDX-LXRQOSCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 4.36

PSA 117.87

MR 146.915

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.8097

PM7_Total_Energy_ev -5879.51312

PM7_Electronic_Energy_ev -62074.58487

PM7_Dipole_Debye 8.64223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.815

PM7_COSMO_Area_square_ang 459.65

PM7_COSMO_Volue_cubic_ang 627.44

PM7_Electron_Affinity_ev 1.815

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -5.3185

PM7_Electronigativity_ev 5.3185

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 4.036883437990581

OPENEYE_Name 7-[4-[1-[1-(cyclohexylmethyl)-4-piperidyl]tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCN(CC5)CC6CCCCC6

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCc1nnnn1C1CCN(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)/f/h28,36H

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)

AuxInfo 1/1/N:12,13,14,25,26,15,16,23,2,1,17,18,19,20,27,3,8,24,21,4,22,6,5,9,7,10,11,34,31,32,28,29,30,35,33,36,37/E:(2,3)(6,7)(11,12)(13,14)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;s7;s21;s23;s25;s26;d7;s28;d29;s9d11;d10s11;s7s22s30;s5s10;s19s20s24;s11;s6s27;s1;s2;s3;s8;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;s34;s36;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;6.9833,-10.0879,0;5.9837,-10.0574,0;7.5144,-9.2406,0;5.5104,-9.1706,0;7.0411,-8.3537,0;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;6.0367,-8.3143,0;1.6168,-6.5464,0;-.8596,-5.5069,0;4.4119,-7.6644,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;3.4834,-7.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;7.4469,-10.275,0;6.8805,-10.5772,0;6.055,-10.5523,0;5.5085,-10.2131,0;7.9082,-8.9325,0;7.8858,-9.5753,0;5.1175,-9.4798,0;5.137,-8.8381,0;6.9727,-7.8584,0;7.5167,-8.1995,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;6.1409,-7.8252,0;1.3801,-6.1059,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;4.2262,-8.1286,0;4.5976,-7.2001,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL109599_p0_t0;CHEMBL1203055_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t0.sdf

Formula	C₂₇H₃₆N₈O₂
MW	504.63
InChIKey	QQCLEDKSDNPNDX-LXRQOSCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	4.36
PSA	117.87
MR	146.915
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.8097
PM7_Total_Energy_ev	-5879.51312
PM7_Electronic_Energy_ev	-62074.58487
PM7_Dipole_Debye	8.64223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.815
PM7_COSMO_Area_square_ang	459.65
PM7_COSMO_Volue_cubic_ang	627.44
PM7_Electron_Affinity_ev	1.815
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-5.3185
PM7_Electronigativity_ev	5.3185
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	4.036883437990581
OPENEYE_Name	7-[4-[1-[1-(cyclohexylmethyl)-4-piperidyl]tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCN(CC5)CC6CCCCC6
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCc1nnnn1C1CCN(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)/f/h28,36H
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)
AuxInfo	1/1/N:12,13,14,25,26,15,16,23,2,1,17,18,19,20,27,3,8,24,21,4,22,6,5,9,7,10,11,34,31,32,28,29,30,35,33,36,37/E:(2,3)(6,7)(11,12)(13,14)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;s7;s21;s23;s25;s26;d7;s28;d29;s9d11;d10s11;s7s22s30;s5s10;s19s20s24;s11;s6s27;s1;s2;s3;s8;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;s34;s36;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;6.9833,-10.0879,0;5.9837,-10.0574,0;7.5144,-9.2406,0;5.5104,-9.1706,0;7.0411,-8.3537,0;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;6.0367,-8.3143,0;1.6168,-6.5464,0;-.8596,-5.5069,0;4.4119,-7.6644,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;3.4834,-7.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;7.4469,-10.275,0;6.8805,-10.5772,0;6.055,-10.5523,0;5.5085,-10.2131,0;7.9082,-8.9325,0;7.8858,-9.5753,0;5.1175,-9.4798,0;5.137,-8.8381,0;6.9727,-7.8584,0;7.5167,-8.1995,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;6.1409,-7.8252,0;1.3801,-6.1059,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;4.2262,-8.1286,0;4.5976,-7.2001,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL109599_p0_t0;CHEMBL1203055_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109599_p0_t0.sdf