CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111445_p7_t0 (12472)

Formula C₂₇H₃₉N₈O₂

MW 507.66

InChIKey FXASPIBWTPPNIN-PQRYIDGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 13

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 4.78

logP 4.8202

PSA 119.07

MR 149.991

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.01373

PM7_Total_Energy_ev -5913.73552

PM7_Electronic_Energy_ev -56086.10403

PM7_Dipole_Debye 29.80768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.392

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 543.62

PM7_COSMO_Volue_cubic_ang 631.11

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 10.392

PM7_Energy_Gap_ev 6.397

PM7_Global_Hardness_ev 3.1985

PM7_Global_Softness_ev 0.3126465530717524

PM7_Chemical_Potential_ev -7.1935

PM7_Electronigativity_ev 7.1935

PM7_Back_Donation_Energy_ev -0.799625

PM7_Electrophilicity_ev 8.089173401594497

OPENEYE_Name 7-[3-[1-[1-(2-propylpentyl)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)CC(CCC)CCC

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

InChI 1/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/p+1/fC27H39N8O2/h28,34,36H/q+1

InChI_3D 1S/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/p+1

AuxInfo 1/1/N:17,18,20,21,22,23,24,19,2,1,12,13,14,15,26,3,8,25,27,4,16,6,5,9,7,10,11,34,31,32,28,29,30,35,33,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s17;s18;s19;s20;s21;;s22;s23s24s25;d7;s28;d29;s9d11;d10s11;s7s16s30;s5s10;s14s15s25;s11;s6s26;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;2.6148,-5.5826,0;1.142,-4.6655,0;3.1461,-4.7293,0;1.6733,-3.8122,0;1.6154,-5.5464,0;6.2197,-5.8447,0;8.1474,-2.0653,0;-.8611,-4.5069,0;5.9111,-4.8935,0;7.1962,-2.3739,0;-.8625,-3.5069,0;5.6025,-3.9423,0;6.245,-2.6825,0;4.3427,-3.2997,0;-.8639,-2.5069,0;5.2939,-2.9911,0;-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;2.6781,-3.8398,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.5106,-6.0716,0;3.0785,-5.7696,0;.7696,-4.3318,0;.749,-4.9747,0;3.5175,-5.0641,0;3.5408,-4.4224,0;1.7746,-3.3226,0;1.2091,-3.6265,0;1.6852,-6.0415,0;5.7441,-5.999,0;6.6953,-5.6904,0;6.374,-6.3203,0;8.3017,-2.5409,0;7.9931,-1.5897,0;8.623,-1.911,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;6.3867,-4.7392,0;5.4355,-5.0478,0;7.0419,-1.8983,0;7.3505,-2.8495,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;6.0781,-3.788,0;5.1269,-4.0966,0;6.0907,-2.2069,0;6.3994,-3.1581,0;4.1884,-2.8241,0;4.497,-3.7753,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;5.1395,-2.5155,0;2.6005,1.0067,0;6.2735,-.0721,0;2.6068,-3.3449,0;

Duplicates CHEMBL111445_p7_t0;CHEMBL1203041_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p7_t0.sdf

Formula	C₂₇H₃₉N₈O₂
MW	507.66
InChIKey	FXASPIBWTPPNIN-PQRYIDGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	13
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	4.78
logP	4.8202
PSA	119.07
MR	149.991
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.01373
PM7_Total_Energy_ev	-5913.73552
PM7_Electronic_Energy_ev	-56086.10403
PM7_Dipole_Debye	29.80768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.392
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	543.62
PM7_COSMO_Volue_cubic_ang	631.11
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	10.392
PM7_Energy_Gap_ev	6.397
PM7_Global_Hardness_ev	3.1985
PM7_Global_Softness_ev	0.3126465530717524
PM7_Chemical_Potential_ev	-7.1935
PM7_Electronigativity_ev	7.1935
PM7_Back_Donation_Energy_ev	-0.799625
PM7_Electrophilicity_ev	8.089173401594497
OPENEYE_Name	7-[3-[1-[1-(2-propylpentyl)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)CC(CCC)CCC
Canonical_SMILES	CCCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CCC
InChI	1/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/p+1/fC27H39N8O2/h28,34,36H/q+1
InChI_3D	1S/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:17,18,20,21,22,23,24,19,2,1,12,13,14,15,26,3,8,25,27,4,16,6,5,9,7,10,11,34,31,32,28,29,30,35,33,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s17;s18;s19;s20;s21;;s22;s23s24s25;d7;s28;d29;s9d11;d10s11;s7s16s30;s5s10;s14s15s25;s11;s6s26;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;2.6148,-5.5826,0;1.142,-4.6655,0;3.1461,-4.7293,0;1.6733,-3.8122,0;1.6154,-5.5464,0;6.2197,-5.8447,0;8.1474,-2.0653,0;-.8611,-4.5069,0;5.9111,-4.8935,0;7.1962,-2.3739,0;-.8625,-3.5069,0;5.6025,-3.9423,0;6.245,-2.6825,0;4.3427,-3.2997,0;-.8639,-2.5069,0;5.2939,-2.9911,0;-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;2.6781,-3.8398,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.5106,-6.0716,0;3.0785,-5.7696,0;.7696,-4.3318,0;.749,-4.9747,0;3.5175,-5.0641,0;3.5408,-4.4224,0;1.7746,-3.3226,0;1.2091,-3.6265,0;1.6852,-6.0415,0;5.7441,-5.999,0;6.6953,-5.6904,0;6.374,-6.3203,0;8.3017,-2.5409,0;7.9931,-1.5897,0;8.623,-1.911,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;6.3867,-4.7392,0;5.4355,-5.0478,0;7.0419,-1.8983,0;7.3505,-2.8495,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;6.0781,-3.788,0;5.1269,-4.0966,0;6.0907,-2.2069,0;6.3994,-3.1581,0;4.1884,-2.8241,0;4.497,-3.7753,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;5.1395,-2.5155,0;2.6005,1.0067,0;6.2735,-.0721,0;2.6068,-3.3449,0;
Duplicates	CHEMBL111445_p7_t0;CHEMBL1203041_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p7_t0.sdf