CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109958_p0_t1 (10739)

Formula C₂₆H₃₅N₈O₂

MW 491.62

InChIKey DNOXRPOCJDMZHY-IFYLRELKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 4

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 4.06

logP 3.7718

PSA 118.81

MR 143.873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.62682

PM7_Total_Energy_ev -5738.26753

PM7_Electronic_Energy_ev -52771.88932

PM7_Dipole_Debye 31.2992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.181

PM7_LUMO_Energy_ev -4.008

PM7_COSMO_Area_square_ang 511.54

PM7_COSMO_Volue_cubic_ang 593.98

PM7_Electron_Affinity_ev 4.008

PM7_Ionization_Energy_ev 10.181

PM7_Energy_Gap_ev 6.173

PM7_Global_Hardness_ev 3.0865

PM7_Global_Softness_ev 0.3239915762190183

PM7_Chemical_Potential_ev -7.0945

PM7_Electronigativity_ev 7.0945

PM7_Back_Donation_Energy_ev -0.771625

PM7_Electrophilicity_ev 8.153560707921594

OPENEYE_Name 7-[3-[1-[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH+](CC5)CC6CCCCC6

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCC1

InChI 1/C26H34N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h8-9,15-16,18,20H,1-7,10-14,17H2,(H2,27,28,29,35)/p+1/fC26H35N8O2/h28-29,33H/q+1

InChI_3D 1S/C26H34N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h8-9,15-16,18,20H,1-7,10-14,17H2,(H2,27,28,29,35)/p+1

AuxInfo 1/1/N:12,13,14,25,15,16,23,2,1,17,18,19,20,26,4,3,24,21,5,22,8,6,7,10,9,11,27,32,33,28,29,30,34,31,35,36/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;s10;s21;s23;s25;d6s9;d10;s28;d29;s10s22s30;s7s11;s9s11;s19s20s24;d11;s8s26;s1;s2;s3;s4;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;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;-4.3258,-.5068,0;5.0234,.501,0;.0772,-8.9709,0;-.8529,-8.6036,0;.864,-8.3536,0;-.9977,-7.6089,0;.7192,-7.3589,0;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-.2124,-6.9815,0;-3.1192,-2.6682,0;-3.4612,-.0043,0;-1.521,-5.8196,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;-4.4244,-1.5024,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.8296,-4.6576,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;.4501,-9.304,0;-.1852,-9.3965,0;-.9535,-9.0934,0;-1.3527,-8.5891,0;1.3389,-8.1972,0;1.1001,-8.7944,0;-1.4722,-7.7667,0;-1.2364,-7.1695,0;.8226,-6.8697,0;1.2189,-7.3749,0;-2.0885,-2.5457,0;-1.6893,-3.05,0;-4.3809,-3.4419,0;-4.1421,-2.8447,0;-1.5698,-3.8724,0;-1.8056,-4.4696,0;-3.8646,-4.7694,0;-4.2609,-4.2642,0;.0513,-6.5567,0;-2.8568,-2.2426,0;-3.7124,.428,0;-3.2099,-.4366,0;-1.853,-6.1934,0;-1.189,-5.4457,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-3.0933,-5.0824,0;

Duplicates CHEMBL109958_p0_t1;CHEMBL109958_p7_t1;CHEMBL1203053_m2_p0_t1;CHEMBL1203053_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p0_t1.sdf

Formula	C₂₆H₃₅N₈O₂
MW	491.62
InChIKey	DNOXRPOCJDMZHY-IFYLRELKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	4
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	4.06
logP	3.7718
PSA	118.81
MR	143.873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.62682
PM7_Total_Energy_ev	-5738.26753
PM7_Electronic_Energy_ev	-52771.88932
PM7_Dipole_Debye	31.2992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.181
PM7_LUMO_Energy_ev	-4.008
PM7_COSMO_Area_square_ang	511.54
PM7_COSMO_Volue_cubic_ang	593.98
PM7_Electron_Affinity_ev	4.008
PM7_Ionization_Energy_ev	10.181
PM7_Energy_Gap_ev	6.173
PM7_Global_Hardness_ev	3.0865
PM7_Global_Softness_ev	0.3239915762190183
PM7_Chemical_Potential_ev	-7.0945
PM7_Electronigativity_ev	7.0945
PM7_Back_Donation_Energy_ev	-0.771625
PM7_Electrophilicity_ev	8.153560707921594
OPENEYE_Name	7-[3-[1-[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH+](CC5)CC6CCCCC6
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCC1
InChI	1/C26H34N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h8-9,15-16,18,20H,1-7,10-14,17H2,(H2,27,28,29,35)/p+1/fC26H35N8O2/h28-29,33H/q+1
InChI_3D	1S/C26H34N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h8-9,15-16,18,20H,1-7,10-14,17H2,(H2,27,28,29,35)/p+1
AuxInfo	1/1/N:12,13,14,25,15,16,23,2,1,17,18,19,20,26,4,3,24,21,5,22,8,6,7,10,9,11,27,32,33,28,29,30,34,31,35,36/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;s10;s21;s23;s25;d6s9;d10;s28;d29;s10s22s30;s7s11;s9s11;s19s20s24;d11;s8s26;s1;s2;s3;s4;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;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;-4.3258,-.5068,0;5.0234,.501,0;.0772,-8.9709,0;-.8529,-8.6036,0;.864,-8.3536,0;-.9977,-7.6089,0;.7192,-7.3589,0;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-.2124,-6.9815,0;-3.1192,-2.6682,0;-3.4612,-.0043,0;-1.521,-5.8196,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;-5.2393,-.0999,0;-5.9076,-.8458,0;-5.4067,-1.7132,0;-4.4244,-1.5024,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.8296,-4.6576,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;.4501,-9.304,0;-.1852,-9.3965,0;-.9535,-9.0934,0;-1.3527,-8.5891,0;1.3389,-8.1972,0;1.1001,-8.7944,0;-1.4722,-7.7667,0;-1.2364,-7.1695,0;.8226,-6.8697,0;1.2189,-7.3749,0;-2.0885,-2.5457,0;-1.6893,-3.05,0;-4.3809,-3.4419,0;-4.1421,-2.8447,0;-1.5698,-3.8724,0;-1.8056,-4.4696,0;-3.8646,-4.7694,0;-4.2609,-4.2642,0;.0513,-6.5567,0;-2.8568,-2.2426,0;-3.7124,.428,0;-3.2099,-.4366,0;-1.853,-6.1934,0;-1.189,-5.4457,0;-2.8479,.9305,0;-2.3454,.0659,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-3.0933,-5.0824,0;
Duplicates	CHEMBL109958_p0_t1;CHEMBL109958_p7_t1;CHEMBL1203053_m2_p0_t1;CHEMBL1203053_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p0_t1.sdf