CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109445_t0 (10144)

Formula C₂₃H₂₈N₈O₄

MW 480.53

InChIKey IKNFPZMSRMDNRJ-BPGNNJIDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP 2.2

logP 2.9362

PSA 144.17

MR 131.475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.05021

PM7_Total_Energy_ev -5870.87049

PM7_Electronic_Energy_ev -52048.13306

PM7_Dipole_Debye 8.238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -1.665

PM7_COSMO_Area_square_ang 484.79

PM7_COSMO_Volue_cubic_ang 563.25

PM7_Electron_Affinity_ev 1.665

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -5.3875

PM7_Electronigativity_ev 5.3875

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 3.8986106447280053

OPENEYE_Name ethyl 4-[5-[4-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]butyl]tetrazol-1-yl]piperidine-1-carboxylate

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCN(CC5)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC(CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C23H28N8O4/c1-2-34-23(33)30-10-8-16(9-11-30)31-20(27-28-29-31)5-3-4-12-35-17-6-7-18-15(13-17)14-19-21(24-18)26-22(32)25-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H2,24,25,26,32)/f/h24,32H

InChI_3D 1S/C23H28N8O4/c1-2-34-23(33)30-10-8-16(9-11-30)31-20(27-28-29-31)5-3-4-12-35-17-6-7-18-15(13-17)14-19-21(24-18)26-22(32)25-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H2,24,25,26,32)

AuxInfo 1/1/N:18,22,20,21,19,2,1,13,14,15,16,23,3,8,4,17,6,5,9,7,10,11,12,30,27,28,24,25,26,31,29,33,32,35,34/E:(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;;s13;s14;s13s14;;s7;s19;s20;s18;s21;d7;s24;d25;s9d11;d10s11;s7s17s26;s5s10;s12s15s16;d12;s11;s6s23;s12s22;s1;s2;s3;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;s33;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;4.4119,-7.6644,0;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;1.6168,-6.5464,0;7.0547,-7.7887,0;-.8596,-5.5069,0;-.8611,-4.5069,0;-.8625,-3.5069,0;6.1262,-7.4173,0;-.8639,-2.5069,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;3.4834,-7.293,0;4.5545,-8.6541,0;6.0234,-.505,0;-.8653,-1.5069,0;5.1978,-7.0459,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;1.3801,-6.1059,0;7.2404,-7.3245,0;6.869,-8.2529,0;7.519,-7.9744,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;5.9406,-7.8816,0;6.3119,-6.9531,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL109445_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t0.sdf

Formula	C₂₃H₂₈N₈O₄
MW	480.53
InChIKey	IKNFPZMSRMDNRJ-BPGNNJIDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	2.2
logP	2.9362
PSA	144.17
MR	131.475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.05021
PM7_Total_Energy_ev	-5870.87049
PM7_Electronic_Energy_ev	-52048.13306
PM7_Dipole_Debye	8.238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-1.665
PM7_COSMO_Area_square_ang	484.79
PM7_COSMO_Volue_cubic_ang	563.25
PM7_Electron_Affinity_ev	1.665
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-5.3875
PM7_Electronigativity_ev	5.3875
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	3.8986106447280053
OPENEYE_Name	ethyl 4-[5-[4-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]butyl]tetrazol-1-yl]piperidine-1-carboxylate
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCN(CC5)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C23H28N8O4/c1-2-34-23(33)30-10-8-16(9-11-30)31-20(27-28-29-31)5-3-4-12-35-17-6-7-18-15(13-17)14-19-21(24-18)26-22(32)25-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H2,24,25,26,32)/f/h24,32H
InChI_3D	1S/C23H28N8O4/c1-2-34-23(33)30-10-8-16(9-11-30)31-20(27-28-29-31)5-3-4-12-35-17-6-7-18-15(13-17)14-19-21(24-18)26-22(32)25-19/h6-7,13-14,16H,2-5,8-12H2,1H3,(H2,24,25,26,32)
AuxInfo	1/1/N:18,22,20,21,19,2,1,13,14,15,16,23,3,8,4,17,6,5,9,7,10,11,12,30,27,28,24,25,26,31,29,33,32,35,34/E:(8,9)(10,11)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;;s13;s14;s13s14;;s7;s19;s20;s18;s21;d7;s24;d25;s9d11;d10s11;s7s17s26;s5s10;s12s15s16;d12;s11;s6s23;s12s22;s1;s2;s3;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;s33;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;4.4119,-7.6644,0;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;1.6168,-6.5464,0;7.0547,-7.7887,0;-.8596,-5.5069,0;-.8611,-4.5069,0;-.8625,-3.5069,0;6.1262,-7.4173,0;-.8639,-2.5069,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;3.4834,-7.293,0;4.5545,-8.6541,0;6.0234,-.505,0;-.8653,-1.5069,0;5.1978,-7.0459,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;1.3801,-6.1059,0;7.2404,-7.3245,0;6.869,-8.2529,0;7.519,-7.9744,0;-1.3596,-5.5076,0;-.3596,-5.5062,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;5.9406,-7.8816,0;6.3119,-6.9531,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL109445_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109445_t0.sdf