CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110157_p0_t1 (10960)

Formula C₂₀H₂₅N₈O₂

MW 409.47

InChIKey SRRGSFNTQRGCGR-SPEGWUSXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 5

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 1.92

logP 2.2601

PSA 130.98

MR 117.051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.24504

PM7_Total_Energy_ev -4865.45896

PM7_Electronic_Energy_ev -40508.52001

PM7_Dipole_Debye 22.87556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.626

PM7_LUMO_Energy_ev -4.207

PM7_COSMO_Area_square_ang 420.66

PM7_COSMO_Volue_cubic_ang 478.57

PM7_Electron_Affinity_ev 4.207

PM7_Ionization_Energy_ev 10.626

PM7_Energy_Gap_ev 6.419

PM7_Global_Hardness_ev 3.2095

PM7_Global_Softness_ev 0.31157501168406293

PM7_Chemical_Potential_ev -7.4165

PM7_Electronigativity_ev 7.4165

PM7_Back_Donation_Energy_ev -0.802375

PM7_Electrophilicity_ev 8.569009541984732

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCc4nnnn4C5CC[NH2+]CC5

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCCc1nnnn1C1CC[NH2+]CC1

InChI 1/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)/p+1/fC20H25N8O2/h21,23-24H/q+1

InChI_3D 1S/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)/p+1

AuxInfo 1/1/N:18,19,17,2,1,12,13,14,15,20,4,3,5,16,8,6,7,10,9,11,28,21,26,27,22,23,24,25,29,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;s10;s17;s18;s19;d6s9;d10;s22;d23;s10s16s24;s7s11;s9s11;s14s15;d11;s8s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s27;s28;s28;/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;-5.1903,-1.0093,0;5.0234,.501,0;-3.0537,-3.538,0;-4.7706,-3.788,0;-2.9089,-4.5327,0;-4.6258,-4.7827,0;-3.9838,-3.1707,0;-4.3258,-.5068,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;-6.1038,-.6024,0;-6.7721,-1.3483,0;-6.2712,-2.2157,0;-5.289,-2.0049,0;4.4313,1.3165,0;4.4307,-.3142,0;-3.6942,-5.1601,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-2.9531,-3.0482,0;-2.5539,-3.5525,0;-5.2455,-3.9444,0;-5.0066,-3.3472,0;-2.4344,-4.3749,0;-2.6702,-4.9721,0;-4.7292,-5.2719,0;-5.1255,-4.7667,0;-3.7214,-2.7451,0;-4.577,-.0745,0;-4.0745,-.9391,0;-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;-3.3203,-5.4921,0;-3.9578,-5.5849,0;

Duplicates CHEMBL110157_p0_t1;CHEMBL110157_p7_t1;CHEMBL1203045_m2_p0_t1;CHEMBL1203045_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t1.sdf

Formula	C₂₀H₂₅N₈O₂
MW	409.47
InChIKey	SRRGSFNTQRGCGR-SPEGWUSXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	5
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	1.92
logP	2.2601
PSA	130.98
MR	117.051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.24504
PM7_Total_Energy_ev	-4865.45896
PM7_Electronic_Energy_ev	-40508.52001
PM7_Dipole_Debye	22.87556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.626
PM7_LUMO_Energy_ev	-4.207
PM7_COSMO_Area_square_ang	420.66
PM7_COSMO_Volue_cubic_ang	478.57
PM7_Electron_Affinity_ev	4.207
PM7_Ionization_Energy_ev	10.626
PM7_Energy_Gap_ev	6.419
PM7_Global_Hardness_ev	3.2095
PM7_Global_Softness_ev	0.31157501168406293
PM7_Chemical_Potential_ev	-7.4165
PM7_Electronigativity_ev	7.4165
PM7_Back_Donation_Energy_ev	-0.802375
PM7_Electrophilicity_ev	8.569009541984732
OPENEYE_Name	7-[4-(1-piperidin-1-ium-4-yltetrazol-5-yl)butoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCc4nnnn4C5CC[NH2+]CC5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCCc1nnnn1C1CC[NH2+]CC1
InChI	1/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)/p+1/fC20H25N8O2/h21,23-24H/q+1
InChI_3D	1S/C20H24N8O2/c29-20-23-17-12-13-11-15(4-5-16(13)22-19(17)24-20)30-10-2-1-3-18-25-26-27-28(18)14-6-8-21-9-7-14/h4-5,11-12,14,21H,1-3,6-10H2,(H2,22,23,24,29)/p+1
AuxInfo	1/1/N:18,19,17,2,1,12,13,14,15,20,4,3,5,16,8,6,7,10,9,11,28,21,26,27,22,23,24,25,29,30/E:(6,7)(8,9)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;s10;s17;s18;s19;d6s9;d10;s22;d23;s10s16s24;s7s11;s9s11;s14s15;d11;s8s20;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s27;s28;s28;/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;-5.1903,-1.0093,0;5.0234,.501,0;-3.0537,-3.538,0;-4.7706,-3.788,0;-2.9089,-4.5327,0;-4.6258,-4.7827,0;-3.9838,-3.1707,0;-4.3258,-.5068,0;-3.4612,-.0043,0;-2.5966,.4982,0;-1.732,1.0007,0;2.6037,-.4989,0;-6.1038,-.6024,0;-6.7721,-1.3483,0;-6.2712,-2.2157,0;-5.289,-2.0049,0;4.4313,1.3165,0;4.4307,-.3142,0;-3.6942,-5.1601,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-2.9531,-3.0482,0;-2.5539,-3.5525,0;-5.2455,-3.9444,0;-5.0066,-3.3472,0;-2.4344,-4.3749,0;-2.6702,-4.9721,0;-4.7292,-5.2719,0;-5.1255,-4.7667,0;-3.7214,-2.7451,0;-4.577,-.0745,0;-4.0745,-.9391,0;-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;-3.3203,-5.4921,0;-3.9578,-5.5849,0;
Duplicates	CHEMBL110157_p0_t1;CHEMBL110157_p7_t1;CHEMBL1203045_m2_p0_t1;CHEMBL1203045_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110157_p0_t1.sdf