CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111436_p0_t1 (12457)

Formula C₂₆H₃₇N₈O₂

MW 493.63

InChIKey CYWUPLTWMSITIM-AXIFPSMQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 4.44

logP 4.0178

PSA 118.81

MR 145.987

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.63413

PM7_Total_Energy_ev -5765.57087

PM7_Electronic_Energy_ev -60952.87781

PM7_Dipole_Debye 6.36608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.425

PM7_LUMO_Energy_ev -4.042

PM7_COSMO_Area_square_ang 455.16

PM7_COSMO_Volue_cubic_ang 627.81

PM7_Electron_Affinity_ev 4.042

PM7_Ionization_Energy_ev 11.425

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -7.7335

PM7_Electronigativity_ev 7.7335

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 8.100639611269132

OPENEYE_Name 7-[4-[1-[1-(2-ethylbutyl)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)CC(CC)CC

Canonical_SMILES CCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CC

InChI 1/C26H36N8O2/c1-3-18(4-2)17-33-12-10-20(11-13-33)34-24(30-31-32-34)7-5-6-14-36-21-8-9-22-19(15-21)16-23-25(27-22)29-26(35)28-23/h8-9,15-16,18,20H,3-7,10-14,17H2,1-2H3,(H2,27,28,29,35)/p+1/fC26H37N8O2/h28-29,33H/q+1

InChI_3D 1S/C26H36N8O2/c1-3-18(4-2)17-33-12-10-20(11-13-33)34-24(30-31-32-34)7-5-6-14-36-21-8-9-22-19(15-21)16-23-25(27-22)29-26(35)28-23/h8-9,15-16,18,20H,3-7,10-14,17H2,1-2H3,(H2,27,28,29,35)/p+1

AuxInfo 1/1/N:17,18,20,21,22,23,19,2,1,12,13,14,15,25,4,3,24,26,5,16,8,6,7,10,9,11,27,32,33,28,29,30,34,31,35,36/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s17;s18;s19;s22;;s23;s20s21s24;d6s9;d10;s28;d29;s10s16s30;s7s11;s9s11;s14s15s24;d11;s8s25;s1;s2;s3;s4;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;s32;s33;s34;/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;-3.613,-3.0384,0;-5.3299,-3.2884,0;-3.4682,-4.0331,0;-5.1851,-4.2831,0;-4.5432,-2.6711,0;-1.4301,-4.4929,0;-1.2625,-7.3164,0;-4.3258,-.5068,0;-2.094,-5.2407,0;-2.0102,-6.6524,0;-3.4612,-.0043,0;-2.5966,.4982,0;-3.5058,-5.3245,0;-1.732,1.0007,0;-2.758,-5.9884,0;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;-4.2535,-4.6605,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-3.5124,-2.5486,0;-3.1132,-3.0529,0;-5.8048,-3.4448,0;-5.566,-2.8476,0;-2.9938,-3.8753,0;-3.2296,-4.4725,0;-5.2886,-4.7722,0;-5.6849,-4.2671,0;-4.2807,-2.2455,0;-1.8039,-4.1609,0;-1.0562,-4.8249,0;-1.0981,-4.119,0;-.9305,-6.9425,0;-.8886,-7.6484,0;-1.5945,-7.6903,0;-4.577,-.0745,0;-4.0745,-.9391,0;-1.7201,-5.5727,0;-2.4679,-4.9087,0;-2.3422,-7.0263,0;-1.6783,-6.2785,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.1738,-4.9506,0;-3.8377,-5.6983,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.09,-6.3623,0;4.586,1.792,0;4.585,-.7898,0;-4.5172,-5.0853,0;

Duplicates CHEMBL111436_p0_t1;CHEMBL111436_p7_t1;CHEMBL1203038_m2_p0_t1;CHEMBL1203038_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t1.sdf

Formula	C₂₆H₃₇N₈O₂
MW	493.63
InChIKey	CYWUPLTWMSITIM-AXIFPSMQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	4.44
logP	4.0178
PSA	118.81
MR	145.987
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.63413
PM7_Total_Energy_ev	-5765.57087
PM7_Electronic_Energy_ev	-60952.87781
PM7_Dipole_Debye	6.36608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.425
PM7_LUMO_Energy_ev	-4.042
PM7_COSMO_Area_square_ang	455.16
PM7_COSMO_Volue_cubic_ang	627.81
PM7_Electron_Affinity_ev	4.042
PM7_Ionization_Energy_ev	11.425
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-7.7335
PM7_Electronigativity_ev	7.7335
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	8.100639611269132
OPENEYE_Name	7-[4-[1-[1-(2-ethylbutyl)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)CC(CC)CC
Canonical_SMILES	CCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CC
InChI	1/C26H36N8O2/c1-3-18(4-2)17-33-12-10-20(11-13-33)34-24(30-31-32-34)7-5-6-14-36-21-8-9-22-19(15-21)16-23-25(27-22)29-26(35)28-23/h8-9,15-16,18,20H,3-7,10-14,17H2,1-2H3,(H2,27,28,29,35)/p+1/fC26H37N8O2/h28-29,33H/q+1
InChI_3D	1S/C26H36N8O2/c1-3-18(4-2)17-33-12-10-20(11-13-33)34-24(30-31-32-34)7-5-6-14-36-21-8-9-22-19(15-21)16-23-25(27-22)29-26(35)28-23/h8-9,15-16,18,20H,3-7,10-14,17H2,1-2H3,(H2,27,28,29,35)/p+1
AuxInfo	1/1/N:17,18,20,21,22,23,19,2,1,12,13,14,15,25,4,3,24,26,5,16,8,6,7,10,9,11,27,32,33,28,29,30,34,31,35,36/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s17;s18;s19;s22;;s23;s20s21s24;d6s9;d10;s28;d29;s10s16s30;s7s11;s9s11;s14s15s24;d11;s8s25;s1;s2;s3;s4;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;s32;s33;s34;/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;-3.613,-3.0384,0;-5.3299,-3.2884,0;-3.4682,-4.0331,0;-5.1851,-4.2831,0;-4.5432,-2.6711,0;-1.4301,-4.4929,0;-1.2625,-7.3164,0;-4.3258,-.5068,0;-2.094,-5.2407,0;-2.0102,-6.6524,0;-3.4612,-.0043,0;-2.5966,.4982,0;-3.5058,-5.3245,0;-1.732,1.0007,0;-2.758,-5.9884,0;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;-4.2535,-4.6605,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-3.5124,-2.5486,0;-3.1132,-3.0529,0;-5.8048,-3.4448,0;-5.566,-2.8476,0;-2.9938,-3.8753,0;-3.2296,-4.4725,0;-5.2886,-4.7722,0;-5.6849,-4.2671,0;-4.2807,-2.2455,0;-1.8039,-4.1609,0;-1.0562,-4.8249,0;-1.0981,-4.119,0;-.9305,-6.9425,0;-.8886,-7.6484,0;-1.5945,-7.6903,0;-4.577,-.0745,0;-4.0745,-.9391,0;-1.7201,-5.5727,0;-2.4679,-4.9087,0;-2.3422,-7.0263,0;-1.6783,-6.2785,0;-3.7124,.428,0;-3.2099,-.4366,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.1738,-4.9506,0;-3.8377,-5.6983,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.09,-6.3623,0;4.586,1.792,0;4.585,-.7898,0;-4.5172,-5.0853,0;
Duplicates	CHEMBL111436_p0_t1;CHEMBL111436_p7_t1;CHEMBL1203038_m2_p0_t1;CHEMBL1203038_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t1.sdf