CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109399_p7_t0 (10093)

Formula C₂₇H₃₇N₈O₂

MW 505.64

InChIKey WLWJLSNENCTRKG-XGEVPMIWNA-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 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 4.5742

PSA 119.07

MR 147.877

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.67179

PM7_Total_Energy_ev -5886.42379

PM7_Electronic_Energy_ev -55661.98251

PM7_Dipole_Debye 30.45767

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.4

PM7_LUMO_Energy_ev -4.018

PM7_COSMO_Area_square_ang 525.75

PM7_COSMO_Volue_cubic_ang 614.09

PM7_Electron_Affinity_ev 4.018

PM7_Ionization_Energy_ev 10.4

PM7_Energy_Gap_ev 6.382

PM7_Global_Hardness_ev 3.191

PM7_Global_Softness_ev 0.31338138514572234

PM7_Chemical_Potential_ev -7.209

PM7_Electronigativity_ev 7.209

PM7_Back_Donation_Energy_ev -0.79775

PM7_Electrophilicity_ev 8.143165308680665

OPENEYE_Name 7-[3-[1-[1-(cycloheptylmethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CC[NH+](CC5)CC6CCCCCC6

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCCC1

InChI 1/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-3-1-2-4-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1/fC27H37N8O2/h28,34,36H/q+1

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

AuxInfo 1/1/N:12,13,14,15,26,16,17,24,2,1,18,19,20,21,27,3,8,25,22,4,23,6,5,9,7,10,11,34,31,32,28,29,30,35,33,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;s12;s12;s13;s14;s15;;;s18;s19;s16s17;s18s19;s7;s22;s24;s26;d7;s28;d29;s9d11;d10s11;s7s23s30;s5s10;s20s21s25;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;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;s36;s35;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8596,-5.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;9.0448,-5.4808,0;8.6966,-6.4182,0;8.5232,-4.6193,0;7.741,-6.7359,0;7.525,-4.4912,0;6.898,-6.1923,0;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;6.8048,-5.1933,0;1.6154,-5.5464,0;-.8611,-4.5069,0;5.1434,-5.7431,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-1.6697,-6.0934,0;-1.3592,-7.0456,0;-.3576,-7.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0476,-6.0913,0;2.6012,.5067,0;3.482,-6.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;9.4044,-5.1334,0;9.4632,-5.7545,0;9.1924,-6.4831,0;8.7442,-6.916,0;8.4751,-4.1217,0;8.9977,-4.4619,0;8.001,-7.163,0;7.3829,-7.0848,0;7.1053,-4.2195,0;7.697,-4.0217,0;6.7263,-6.6619,0;6.4022,-6.1281,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;6.5451,-4.766,0;1.3787,-5.1059,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;5.3005,-6.2178,0;4.9863,-5.2685,0;-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;3.7174,-6.7341,0;

Duplicates CHEMBL109399_p7_t0;CHEMBL1203033_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p7_t0.sdf

Formula	C₂₇H₃₇N₈O₂
MW	505.64
InChIKey	WLWJLSNENCTRKG-XGEVPMIWNA-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	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	4.5742
PSA	119.07
MR	147.877
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.67179
PM7_Total_Energy_ev	-5886.42379
PM7_Electronic_Energy_ev	-55661.98251
PM7_Dipole_Debye	30.45767
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.4
PM7_LUMO_Energy_ev	-4.018
PM7_COSMO_Area_square_ang	525.75
PM7_COSMO_Volue_cubic_ang	614.09
PM7_Electron_Affinity_ev	4.018
PM7_Ionization_Energy_ev	10.4
PM7_Energy_Gap_ev	6.382
PM7_Global_Hardness_ev	3.191
PM7_Global_Softness_ev	0.31338138514572234
PM7_Chemical_Potential_ev	-7.209
PM7_Electronigativity_ev	7.209
PM7_Back_Donation_Energy_ev	-0.79775
PM7_Electrophilicity_ev	8.143165308680665
OPENEYE_Name	7-[3-[1-[1-(cycloheptylmethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CC[NH+](CC5)CC6CCCCCC6
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCCC1
InChI	1/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-3-1-2-4-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1/fC27H37N8O2/h28,34,36H/q+1
InChI_3D	1S/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-3-1-2-4-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:12,13,14,15,26,16,17,24,2,1,18,19,20,21,27,3,8,25,22,4,23,6,5,9,7,10,11,34,31,32,28,29,30,35,33,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;s12;s12;s13;s14;s15;;;s18;s19;s16s17;s18s19;s7;s22;s24;s26;d7;s28;d29;s9d11;d10s11;s7s23s30;s5s10;s20s21s25;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;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s34;s36;s35;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8596,-5.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;9.0448,-5.4808,0;8.6966,-6.4182,0;8.5232,-4.6193,0;7.741,-6.7359,0;7.525,-4.4912,0;6.898,-6.1923,0;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;6.8048,-5.1933,0;1.6154,-5.5464,0;-.8611,-4.5069,0;5.1434,-5.7431,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-1.6697,-6.0934,0;-1.3592,-7.0456,0;-.3576,-7.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0476,-6.0913,0;2.6012,.5067,0;3.482,-6.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;9.4044,-5.1334,0;9.4632,-5.7545,0;9.1924,-6.4831,0;8.7442,-6.916,0;8.4751,-4.1217,0;8.9977,-4.4619,0;8.001,-7.163,0;7.3829,-7.0848,0;7.1053,-4.2195,0;7.697,-4.0217,0;6.7263,-6.6619,0;6.4022,-6.1281,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;6.5451,-4.766,0;1.3787,-5.1059,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;5.3005,-6.2178,0;4.9863,-5.2685,0;-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;3.7174,-6.7341,0;
Duplicates	CHEMBL109399_p7_t0;CHEMBL1203033_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p7_t0.sdf