CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111764_p0_t0 (12846)

Formula C₁₉H₂₂N₈O₂

MW 394.44

InChIKey OWZAGUKQQZNEOI-XORFKZDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 2.0681

PSA 126.66

MR 110.478

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.26396

PM7_Total_Energy_ev -4707.43041

PM7_Electronic_Energy_ev -37556.39265

PM7_Dipole_Debye 7.98759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.539

PM7_COSMO_Area_square_ang 401.14

PM7_COSMO_Volue_cubic_ang 451.87

PM7_Electron_Affinity_ev 1.539

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -5.2585

PM7_Electronigativity_ev 5.2585

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 3.717142391450464

OPENEYE_Name 7-[3-[1-(4-piperidyl)tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CCNCC5

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1C1CCNCC1

InChI 1/C19H22N8O2/c28-19-22-16-11-12-10-14(3-4-15(12)21-18(16)23-19)29-9-1-2-17-24-25-26-27(17)13-5-7-20-8-6-13/h3-4,10-11,13,20H,1-2,5-9H2,(H2,21,22,23,28)/f/h21,28H

InChI_3D 1S/C19H22N8O2/c28-19-22-16-11-12-10-14(3-4-15(12)21-18(16)23-19)29-9-1-2-17-24-25-26-27(17)13-5-7-20-8-6-13/h3-4,10-11,13,20H,1-2,5-9H2,(H2,21,22,23,28)

AuxInfo 1/1/N:18,17,2,1,12,13,14,15,19,3,8,4,16,6,5,9,7,10,11,27,26,23,24,20,21,22,25,28,29/E:(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;s7;s17;s18;d7;s20;d21;s9d11;d10s11;s7s16s22;s5s10;s14s15;s11;s6s19;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s26;s27;s28;/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;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;1.6154,-5.5464,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-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;3.482,-6.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;1.3787,-5.1059,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;3.9462,-6.4787,0;6.2735,-.0721,0;

Duplicates CHEMBL111764_p0_t0;CHEMBL1203046_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t0.sdf

Formula	C₁₉H₂₂N₈O₂
MW	394.44
InChIKey	OWZAGUKQQZNEOI-XORFKZDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	2.0681
PSA	126.66
MR	110.478
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.26396
PM7_Total_Energy_ev	-4707.43041
PM7_Electronic_Energy_ev	-37556.39265
PM7_Dipole_Debye	7.98759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.539
PM7_COSMO_Area_square_ang	401.14
PM7_COSMO_Volue_cubic_ang	451.87
PM7_Electron_Affinity_ev	1.539
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-5.2585
PM7_Electronigativity_ev	5.2585
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	3.717142391450464
OPENEYE_Name	7-[3-[1-(4-piperidyl)tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CCNCC5
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1C1CCNCC1
InChI	1/C19H22N8O2/c28-19-22-16-11-12-10-14(3-4-15(12)21-18(16)23-19)29-9-1-2-17-24-25-26-27(17)13-5-7-20-8-6-13/h3-4,10-11,13,20H,1-2,5-9H2,(H2,21,22,23,28)/f/h21,28H
InChI_3D	1S/C19H22N8O2/c28-19-22-16-11-12-10-14(3-4-15(12)21-18(16)23-19)29-9-1-2-17-24-25-26-27(17)13-5-7-20-8-6-13/h3-4,10-11,13,20H,1-2,5-9H2,(H2,21,22,23,28)
AuxInfo	1/1/N:18,17,2,1,12,13,14,15,19,3,8,4,16,6,5,9,7,10,11,27,26,23,24,20,21,22,25,28,29/E:(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;s7;s17;s18;d7;s20;d21;s9d11;d10s11;s7s16s22;s5s10;s14s15;s11;s6s19;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s26;s27;s28;/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;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;1.6154,-5.5464,0;-.8611,-4.5069,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-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;3.482,-6.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;1.3787,-5.1059,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;3.9462,-6.4787,0;6.2735,-.0721,0;
Duplicates	CHEMBL111764_p0_t0;CHEMBL1203046_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t0.sdf