CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111162_p7_t0 (12125)

Formula C₂₆H₂₈FN₈O₂

MW 503.56

InChIKey JPTSXECDLXVSLG-XWADBXAUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 70

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 3.49

logP 3.9431

PSA 119.07

MR 140.787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 221.54507

PM7_Total_Energy_ev -6106.75199

PM7_Electronic_Energy_ev -52929.86679

PM7_Dipole_Debye 28.57414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.417

PM7_LUMO_Energy_ev -4.421

PM7_COSMO_Area_square_ang 505.11

PM7_COSMO_Volue_cubic_ang 582.4

PM7_Electron_Affinity_ev 4.421

PM7_Ionization_Energy_ev 10.417

PM7_Energy_Gap_ev 5.996

PM7_Global_Hardness_ev 2.998

PM7_Global_Softness_ev 0.333555703802535

PM7_Chemical_Potential_ev -7.419

PM7_Electronigativity_ev 7.419

PM7_Back_Donation_Energy_ev -0.7495

PM7_Electrophilicity_ev 9.179713308872582

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

SMILES c1cc(ccc1C[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc-6nc(nc6[nH]5)O)F

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C26H27FN8O2/c27-19-5-3-17(4-6-19)16-34-11-9-20(10-12-34)35-24(31-32-33-35)2-1-13-37-21-7-8-22-18(14-21)15-23-25(28-22)30-26(36)29-23/h3-8,14-15,20H,1-2,9-13,16H2,(H2,28,29,30,36)/p+1/fC26H28FN8O2/h28,34,36H/q+1

InChI_3D 1S/C26H27FN8O2/c27-19-5-3-17(4-6-19)16-34-11-9-20(10-12-34)35-24(31-32-33-35)2-1-13-37-21-7-8-22-18(14-21)15-23-25(28-22)30-26(36)29-23/h3-8,14-15,20H,1-2,9-13,16H2,(H2,28,29,30,36)/p+1

AuxInfo 1/1/N:25,24,1,2,5,6,4,3,18,19,20,21,26,7,14,23,9,8,12,22,11,10,15,13,16,17,37,33,30,31,27,28,29,34,32,35,36/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d14;s15;;;;s18;s19;s18s19;s9;s13;s24;s25;d13;s27;d28;s15d17;d16s17;s13s22s29;s10s16;s20s21s23;s17;s11s26;s12;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;s35;s34;/rC:6.2925,-4.4491,0;6.8376,-6.0962,0;.8679,.5078,0;;7.2468,-4.1332,0;7.7919,-5.7804,0;.8679,-1.5035,0;1.7371,-1.0057,0;6.0927,-5.4289,0;1.7357,0,0;0,-1.0057,0;8.0013,-4.7973,0;-.8596,-5.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;1.6154,-5.5464,0;5.1434,-5.7431,0;-.8611,-4.5069,0;-.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;8.9507,-4.4831,0;5.9186,-4.1171,0;6.7356,-6.5857,0;.8679,1.0078,0;-.4337,.2487,0;7.3466,-3.6433,0;8.1643,-6.114,0;.8677,-2.0035,0;2.6029,-2.0046,0;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;1.3787,-5.1059,0;5.3005,-6.2178,0;4.9863,-5.2685,0;-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;3.7174,-6.7341,0;

Duplicates CHEMBL111162_p7_t0;CHEMBL1203034_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p7_t0.sdf

Formula	C₂₆H₂₈FN₈O₂
MW	503.56
InChIKey	JPTSXECDLXVSLG-XWADBXAUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	70
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	3.49
logP	3.9431
PSA	119.07
MR	140.787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	221.54507
PM7_Total_Energy_ev	-6106.75199
PM7_Electronic_Energy_ev	-52929.86679
PM7_Dipole_Debye	28.57414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.417
PM7_LUMO_Energy_ev	-4.421
PM7_COSMO_Area_square_ang	505.11
PM7_COSMO_Volue_cubic_ang	582.4
PM7_Electron_Affinity_ev	4.421
PM7_Ionization_Energy_ev	10.417
PM7_Energy_Gap_ev	5.996
PM7_Global_Hardness_ev	2.998
PM7_Global_Softness_ev	0.333555703802535
PM7_Chemical_Potential_ev	-7.419
PM7_Electronigativity_ev	7.419
PM7_Back_Donation_Energy_ev	-0.7495
PM7_Electrophilicity_ev	9.179713308872582
OPENEYE_Name	7-[3-[1-[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(ccc1C[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc-6nc(nc6[nH]5)O)F
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C26H27FN8O2/c27-19-5-3-17(4-6-19)16-34-11-9-20(10-12-34)35-24(31-32-33-35)2-1-13-37-21-7-8-22-18(14-21)15-23-25(28-22)30-26(36)29-23/h3-8,14-15,20H,1-2,9-13,16H2,(H2,28,29,30,36)/p+1/fC26H28FN8O2/h28,34,36H/q+1
InChI_3D	1S/C26H27FN8O2/c27-19-5-3-17(4-6-19)16-34-11-9-20(10-12-34)35-24(31-32-33-35)2-1-13-37-21-7-8-22-18(14-21)15-23-25(28-22)30-26(36)29-23/h3-8,14-15,20H,1-2,9-13,16H2,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:25,24,1,2,5,6,4,3,18,19,20,21,26,7,14,23,9,8,12,22,11,10,15,13,16,17,37,33,30,31,27,28,29,34,32,35,36/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;;s8;d14;s15;;;;s18;s19;s18s19;s9;s13;s24;s25;d13;s27;d28;s15d17;d16s17;s13s22s29;s10s16;s20s21s23;s17;s11s26;s12;s1;s2;s3;s4;s5;s6;s7;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;s35;s34;/rC:6.2925,-4.4491,0;6.8376,-6.0962,0;.8679,.5078,0;;7.2468,-4.1332,0;7.7919,-5.7804,0;.8679,-1.5035,0;1.7371,-1.0057,0;6.0927,-5.4289,0;1.7357,0,0;0,-1.0057,0;8.0013,-4.7973,0;-.8596,-5.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;1.6154,-5.5464,0;5.1434,-5.7431,0;-.8611,-4.5069,0;-.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;8.9507,-4.4831,0;5.9186,-4.1171,0;6.7356,-6.5857,0;.8679,1.0078,0;-.4337,.2487,0;7.3466,-3.6433,0;8.1643,-6.114,0;.8677,-2.0035,0;2.6029,-2.0046,0;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;1.3787,-5.1059,0;5.3005,-6.2178,0;4.9863,-5.2685,0;-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;3.7174,-6.7341,0;
Duplicates	CHEMBL111162_p7_t0;CHEMBL1203034_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p7_t0.sdf