CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109373_p7_t0 (10062)

Formula C₂₃H₃₁N₈O₂

MW 451.55

InChIKey JFXOBMPINYYVEI-MFUUHRPMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 68

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 0

XLogP3 0

XLogP 2.81

logP 3.2598

PSA 119.07

MR 130.763

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.20813

PM7_Total_Energy_ev -5313.94866

PM7_Electronic_Energy_ev -46761.72267

PM7_Dipole_Debye 34.22963

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.41

PM7_LUMO_Energy_ev -4.113

PM7_COSMO_Area_square_ang 474.36

PM7_COSMO_Volue_cubic_ang 543.9

PM7_Electron_Affinity_ev 4.113

PM7_Ionization_Energy_ev 10.41

PM7_Energy_Gap_ev 6.297

PM7_Global_Hardness_ev 3.1485

PM7_Global_Softness_ev 0.3176115610608226

PM7_Chemical_Potential_ev -7.2615

PM7_Electronigativity_ev 7.2615

PM7_Back_Donation_Energy_ev -0.787125

PM7_Electrophilicity_ev 8.373730705097666

OPENEYE_Name 7-[3-[1-(1-isobutylpiperidin-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(C)C

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

InChI 1/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/p+1/fC23H31N8O2/h24,30,32H/q+1

InChI_3D 1S/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/p+1

AuxInfo 1/1/N:17,18,20,19,2,1,12,13,14,15,22,3,8,21,23,4,16,6,5,9,7,10,11,30,27,28,24,25,26,31,29,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s19;;s20;s17s18s21;d7;s24;d25;s9d11;d10s11;s7s16s26;s5s10;s14s15s21;s11;s6s22;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;s30;s32;s31;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-4.3323,.4881,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-2.2065,3.026,0;-3.9245,3.2686,0;-2.066,4.0214,0;-3.7839,4.2639,0;-3.135,2.6547,0;-1.4727,7.225,0;-.0607,7.1473,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-1.5504,5.8129,0;-1.732,-1.0082,0;-.8055,6.4801,0;-5.244,.0773,0;-5.9155,.8203,0;-5.4183,1.6899,0;4.4307,-1.3199,0;4.4313,.3108,0;-4.4352,1.4833,0;2.6012,.5067,0;-2.854,4.6454,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-2.1038,2.5367,0;-1.7068,3.0427,0;-4.4001,3.4229,0;-4.1586,2.8268,0;-1.5909,3.8656,0;-1.8292,4.4618,0;-3.8895,4.7526,0;-4.2836,4.2458,0;-2.8708,2.2302,0;-1.8452,6.8914,0;-1.1003,7.5586,0;-1.8063,7.5975,0;-.3943,7.5198,0;.2729,6.7749,0;.3118,7.4809,0;-3.2161,.4227,0;-3.7149,-.444,0;-2.8482,-.9428,0;-2.3494,-.076,0;-1.884,6.1854,0;-1.2168,5.4405,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-.4719,6.1077,0;2.6005,1.0067,0;6.2735,-.0721,0;-3.1195,5.069,0;

Duplicates CHEMBL109373_p7_t0;CHEMBL1203078_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p7_t0.sdf

Formula	C₂₃H₃₁N₈O₂
MW	451.55
InChIKey	JFXOBMPINYYVEI-MFUUHRPMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	68
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	0
XLogP3	0
XLogP	2.81
logP	3.2598
PSA	119.07
MR	130.763
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.20813
PM7_Total_Energy_ev	-5313.94866
PM7_Electronic_Energy_ev	-46761.72267
PM7_Dipole_Debye	34.22963
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.41
PM7_LUMO_Energy_ev	-4.113
PM7_COSMO_Area_square_ang	474.36
PM7_COSMO_Volue_cubic_ang	543.9
PM7_Electron_Affinity_ev	4.113
PM7_Ionization_Energy_ev	10.41
PM7_Energy_Gap_ev	6.297
PM7_Global_Hardness_ev	3.1485
PM7_Global_Softness_ev	0.3176115610608226
PM7_Chemical_Potential_ev	-7.2615
PM7_Electronigativity_ev	7.2615
PM7_Back_Donation_Energy_ev	-0.787125
PM7_Electrophilicity_ev	8.373730705097666
OPENEYE_Name	7-[3-[1-(1-isobutylpiperidin-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(C)C
Canonical_SMILES	CC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)C
InChI	1/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/p+1/fC23H31N8O2/h24,30,32H/q+1
InChI_3D	1S/C23H30N8O2/c1-15(2)14-30-9-7-17(8-10-30)31-21(27-28-29-31)4-3-11-33-18-5-6-19-16(12-18)13-20-22(24-19)26-23(32)25-20/h5-6,12-13,15,17H,3-4,7-11,14H2,1-2H3,(H2,24,25,26,32)/p+1
AuxInfo	1/1/N:17,18,20,19,2,1,12,13,14,15,22,3,8,21,23,4,16,6,5,9,7,10,11,30,27,28,24,25,26,31,29,32,33/E:(1,2)(7,8)(9,10)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s19;;s20;s17s18s21;d7;s24;d25;s9d11;d10s11;s7s16s26;s5s10;s14s15s21;s11;s6s22;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;s30;s32;s31;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-4.3323,.4881,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-2.2065,3.026,0;-3.9245,3.2686,0;-2.066,4.0214,0;-3.7839,4.2639,0;-3.135,2.6547,0;-1.4727,7.225,0;-.0607,7.1473,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-1.5504,5.8129,0;-1.732,-1.0082,0;-.8055,6.4801,0;-5.244,.0773,0;-5.9155,.8203,0;-5.4183,1.6899,0;4.4307,-1.3199,0;4.4313,.3108,0;-4.4352,1.4833,0;2.6012,.5067,0;-2.854,4.6454,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-2.1038,2.5367,0;-1.7068,3.0427,0;-4.4001,3.4229,0;-4.1586,2.8268,0;-1.5909,3.8656,0;-1.8292,4.4618,0;-3.8895,4.7526,0;-4.2836,4.2458,0;-2.8708,2.2302,0;-1.8452,6.8914,0;-1.1003,7.5586,0;-1.8063,7.5975,0;-.3943,7.5198,0;.2729,6.7749,0;.3118,7.4809,0;-3.2161,.4227,0;-3.7149,-.444,0;-2.8482,-.9428,0;-2.3494,-.076,0;-1.884,6.1854,0;-1.2168,5.4405,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-.4719,6.1077,0;2.6005,1.0067,0;6.2735,-.0721,0;-3.1195,5.069,0;
Duplicates	CHEMBL109373_p7_t0;CHEMBL1203078_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109373_p7_t0.sdf