CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109886_p0_t0 (10661)

Formula C₂₆H₃₆N₆O₃

MW 480.61

InChIKey KTPKHWGIWWETTM-PTHHFKQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.1499

PSA 106.61

MR 144.799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.15909

PM7_Total_Energy_ev -5681.12747

PM7_Electronic_Energy_ev -52141.57555

PM7_Dipole_Debye 4.34605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.905

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 502.57

PM7_COSMO_Volue_cubic_ang 589.43

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 8.905

PM7_Energy_Gap_ev 7.319

PM7_Global_Hardness_ev 3.6595

PM7_Global_Softness_ev 0.27326137450471377

PM7_Chemical_Potential_ev -5.2455

PM7_Electronigativity_ev 5.2455

PM7_Back_Donation_Energy_ev -0.914875

PM7_Electrophilicity_ev 3.7594302841918297

OPENEYE_Name 4-(cycloheptylmethyl)-~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCN(CC4)CC5CCCCCC5

Canonical_SMILES O=C(N1CCN(CC1)CC1CCCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C26H36N6O3/c33-25-29-23-17-20-16-21(8-9-22(20)28-24(23)30-25)35-15-5-10-27-26(34)32-13-11-31(12-14-32)18-19-6-3-1-2-4-7-19/h8-9,16-17,19H,1-7,10-15,18H2,(H,27,34)(H2,28,29,30,33)/f/h27-28,33H

InChI_3D 1S/C26H36N6O3/c33-25-29-23-17-20-16-21(8-9-22(20)28-24(23)30-25)35-15-5-10-27-26(34)32-13-11-31(12-14-32)18-19-6-3-1-2-4-7-19/h8-9,16-17,19H,1-7,10-15,18H2,(H,27,34)(H2,28,29,30,33)

AuxInfo 1/1/N:12,13,14,15,24,16,17,2,1,25,20,21,18,19,26,3,7,23,22,4,6,5,8,9,10,11,32,29,27,28,31,30,34,33,35/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;s14;s15;;;s18;s19;s16s17;s22;;s24;s24;s8d10;d9s10;s5s9;s11s18s19;s20s21s23;s11s25;d11;s10;s6s26;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s32;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0071,-6.0057,0;-.9586,-13.8035,0;-1.74,-13.1796,0;.0228,-13.5776,0;-1.7428,-12.1726,0;.4568,-12.6696,0;-.9628,-11.542,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;.0153,-11.7659,0;.0128,-10.0159,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.0085,-7.0057,0;.0114,-9.0159,0;-.8596,-5.5069,0;.8724,-5.5045,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.7411,-14.2538,0;-1.3494,-14.1154,0;-1.9567,-13.6302,0;-2.2277,-13.0691,0;.5106,-13.6876,0;.024,-14.0776,0;-2.2298,-12.2858,0;-1.9621,-11.7233,0;.8462,-12.3561,0;.8489,-12.9799,0;-1.355,-11.2319,0;-.7467,-11.0911,0;1.0461,-7.0317,0;1.3692,-7.5877,0;-1.3505,-7.5916,0;-1.029,-7.0346,0;1.3702,-8.4187,0;1.0515,-8.9761,0;-1.0289,-8.9791,0;-1.3491,-8.4226,0;.5024,-11.6529,0;-.4872,-10.0166,0;.5128,-10.0152,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;

Duplicates CHEMBL109886_p0_t0;CHEMBL1203017_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t0.sdf

Formula	C₂₆H₃₆N₆O₃
MW	480.61
InChIKey	KTPKHWGIWWETTM-PTHHFKQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.1499
PSA	106.61
MR	144.799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.15909
PM7_Total_Energy_ev	-5681.12747
PM7_Electronic_Energy_ev	-52141.57555
PM7_Dipole_Debye	4.34605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.905
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	502.57
PM7_COSMO_Volue_cubic_ang	589.43
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	8.905
PM7_Energy_Gap_ev	7.319
PM7_Global_Hardness_ev	3.6595
PM7_Global_Softness_ev	0.27326137450471377
PM7_Chemical_Potential_ev	-5.2455
PM7_Electronigativity_ev	5.2455
PM7_Back_Donation_Energy_ev	-0.914875
PM7_Electrophilicity_ev	3.7594302841918297
OPENEYE_Name	4-(cycloheptylmethyl)-~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCN(CC4)CC5CCCCCC5
Canonical_SMILES	O=C(N1CCN(CC1)CC1CCCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C26H36N6O3/c33-25-29-23-17-20-16-21(8-9-22(20)28-24(23)30-25)35-15-5-10-27-26(34)32-13-11-31(12-14-32)18-19-6-3-1-2-4-7-19/h8-9,16-17,19H,1-7,10-15,18H2,(H,27,34)(H2,28,29,30,33)/f/h27-28,33H
InChI_3D	1S/C26H36N6O3/c33-25-29-23-17-20-16-21(8-9-22(20)28-24(23)30-25)35-15-5-10-27-26(34)32-13-11-31(12-14-32)18-19-6-3-1-2-4-7-19/h8-9,16-17,19H,1-7,10-15,18H2,(H,27,34)(H2,28,29,30,33)
AuxInfo	1/1/N:12,13,14,15,24,16,17,2,1,25,20,21,18,19,26,3,7,23,22,4,6,5,8,9,10,11,32,29,27,28,31,30,34,33,35/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;s14;s15;;;s18;s19;s16s17;s22;;s24;s24;s8d10;d9s10;s5s9;s11s18s19;s20s21s23;s11s25;d11;s10;s6s26;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s32;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0071,-6.0057,0;-.9586,-13.8035,0;-1.74,-13.1796,0;.0228,-13.5776,0;-1.7428,-12.1726,0;.4568,-12.6696,0;-.9628,-11.542,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;.0153,-11.7659,0;.0128,-10.0159,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.0085,-7.0057,0;.0114,-9.0159,0;-.8596,-5.5069,0;.8724,-5.5045,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.7411,-14.2538,0;-1.3494,-14.1154,0;-1.9567,-13.6302,0;-2.2277,-13.0691,0;.5106,-13.6876,0;.024,-14.0776,0;-2.2298,-12.2858,0;-1.9621,-11.7233,0;.8462,-12.3561,0;.8489,-12.9799,0;-1.355,-11.2319,0;-.7467,-11.0911,0;1.0461,-7.0317,0;1.3692,-7.5877,0;-1.3505,-7.5916,0;-1.029,-7.0346,0;1.3702,-8.4187,0;1.0515,-8.9761,0;-1.0289,-8.9791,0;-1.3491,-8.4226,0;.5024,-11.6529,0;-.4872,-10.0166,0;.5128,-10.0152,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;
Duplicates	CHEMBL109886_p0_t0;CHEMBL1203017_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109886_p0_t0.sdf