CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111764_p0_t1 (12847)

Formula C₁₉H₂₃N₈O₂

MW 395.44

InChIKey OWZAGUKQQZNEOI-WNLGBYMINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.87

PSA 130.98

MR 112.244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 213.57808

PM7_Total_Energy_ev -4715.40705

PM7_Electronic_Energy_ev -37967.74923

PM7_Dipole_Debye 38.64539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.253

PM7_LUMO_Energy_ev -4.338

PM7_COSMO_Area_square_ang 403.62

PM7_COSMO_Volue_cubic_ang 457.73

PM7_Electron_Affinity_ev 4.338

PM7_Ionization_Energy_ev 10.253

PM7_Energy_Gap_ev 5.915

PM7_Global_Hardness_ev 2.9575

PM7_Global_Softness_ev 0.33812341504649196

PM7_Chemical_Potential_ev -7.2955

PM7_Electronigativity_ev 7.2955

PM7_Back_Donation_Energy_ev -0.739375

PM7_Electrophilicity_ev 8.998194463229078

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH2+]CC5

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1C1CC[NH2+]CC1

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)/p+1/fC19H23N8O2/h20,22-23H/q+1

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)/p+1

AuxInfo 1/1/N:18,17,2,1,12,13,14,15,19,4,3,5,16,8,6,7,10,9,11,27,20,25,26,21,22,23,24,28,29/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;s10;s17;s18;d6s9;d10;s21;d22;s10s16s23;s7s11;s9s11;s14s15;d11;s8s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s25;s26;s27;s27;/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;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-3.1192,-2.6682,0;-3.4612,-.0043,0;-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;-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;-2.8568,-2.2426,0;-3.7124,.428,0;-3.2099,-.4366,0;-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;-2.4557,-4.9896,0;-3.0933,-5.0824,0;

Duplicates CHEMBL111764_p0_t1;CHEMBL111764_p7_t1;CHEMBL1203046_m2_p0_t1;CHEMBL1203046_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t1.sdf

Formula	C₁₉H₂₃N₈O₂
MW	395.44
InChIKey	OWZAGUKQQZNEOI-WNLGBYMINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.87
PSA	130.98
MR	112.244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	213.57808
PM7_Total_Energy_ev	-4715.40705
PM7_Electronic_Energy_ev	-37967.74923
PM7_Dipole_Debye	38.64539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.253
PM7_LUMO_Energy_ev	-4.338
PM7_COSMO_Area_square_ang	403.62
PM7_COSMO_Volue_cubic_ang	457.73
PM7_Electron_Affinity_ev	4.338
PM7_Ionization_Energy_ev	10.253
PM7_Energy_Gap_ev	5.915
PM7_Global_Hardness_ev	2.9575
PM7_Global_Softness_ev	0.33812341504649196
PM7_Chemical_Potential_ev	-7.2955
PM7_Electronigativity_ev	7.2955
PM7_Back_Donation_Energy_ev	-0.739375
PM7_Electrophilicity_ev	8.998194463229078
OPENEYE_Name	7-[3-(1-piperidin-1-ium-4-yltetrazol-5-yl)propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH2+]CC5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1C1CC[NH2+]CC1
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)/p+1/fC19H23N8O2/h20,22-23H/q+1
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)/p+1
AuxInfo	1/1/N:18,17,2,1,12,13,14,15,19,4,3,5,16,8,6,7,10,9,11,27,20,25,26,21,22,23,24,28,29/E:(5,6)(7,8)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;s10;s17;s18;d6s9;d10;s21;d22;s10s16s23;s7s11;s9s11;s14s15;d11;s8s19;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s25;s26;s27;s27;/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;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-3.1192,-2.6682,0;-3.4612,-.0043,0;-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;-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;-2.8568,-2.2426,0;-3.7124,.428,0;-3.2099,-.4366,0;-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;-2.4557,-4.9896,0;-3.0933,-5.0824,0;
Duplicates	CHEMBL111764_p0_t1;CHEMBL111764_p7_t1;CHEMBL1203046_m2_p0_t1;CHEMBL1203046_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111764_p0_t1.sdf