CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111317_p0_t1 (12310)

Formula C₂₆H₂₉N₈O₂

MW 485.57

InChIKey DIIOBCUZZFZFMQ-FEIPQNIBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.3917

PSA 118.81

MR 141.632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 229.59662

PM7_Total_Energy_ev -5656.22768

PM7_Electronic_Energy_ev -50705.74281

PM7_Dipole_Debye 32.19083

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.19

PM7_LUMO_Energy_ev -4.239

PM7_COSMO_Area_square_ang 497.82

PM7_COSMO_Volue_cubic_ang 579.34

PM7_Electron_Affinity_ev 4.239

PM7_Ionization_Energy_ev 10.19

PM7_Energy_Gap_ev 5.951

PM7_Global_Hardness_ev 2.9755

PM7_Global_Softness_ev 0.33607797008906065

PM7_Chemical_Potential_ev -7.2145

PM7_Electronigativity_ev 7.2145

PM7_Back_Donation_Energy_ev -0.743875

PM7_Electrophilicity_ev 8.746262854982357

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc6c(n5)[nH]c(=O)[nH]6

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)Cc1ccccc1

InChI 1/C26H28N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H2,27,28,29,35)/p+1/fC26H29N8O2/h28-29,33H/q+1

InChI_3D 1S/C26H28N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H2,27,28,29,35)/p+1

AuxInfo 1/1/N:1,2,3,25,4,5,24,7,6,18,19,20,21,26,9,8,23,11,10,22,14,12,13,16,15,17,27,32,33,28,29,30,34,31,35,36/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;;s18;s19;s18s19;s11;s16;s24;s25;d12s15;d16;s28;d29;s16s22s30;s13s17;s15s17;s20s21s23;d17;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;s33;s34;/rC:.73,-7.8184,0;-.218,-8.1367,0;.934,-6.8394,0;-.9696,-7.4693,0;.1824,-6.172,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-.7732,-6.4835,0;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;-1.521,-5.8196,0;-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;1.1039,-8.1504,0;-.3178,-8.6267,0;1.4087,-6.6823,0;-1.4436,-7.6285,0;.2844,-5.6825,0;.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;-1.853,-6.1934,0;-1.189,-5.4457,0;-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;-3.0933,-5.0824,0;

Duplicates CHEMBL111317_p0_t1;CHEMBL111317_p7_t1;CHEMBL1203031_m2_p0_t1;CHEMBL1203031_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t1.sdf

Formula	C₂₆H₂₉N₈O₂
MW	485.57
InChIKey	DIIOBCUZZFZFMQ-FEIPQNIBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.3917
PSA	118.81
MR	141.632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	229.59662
PM7_Total_Energy_ev	-5656.22768
PM7_Electronic_Energy_ev	-50705.74281
PM7_Dipole_Debye	32.19083
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.19
PM7_LUMO_Energy_ev	-4.239
PM7_COSMO_Area_square_ang	497.82
PM7_COSMO_Volue_cubic_ang	579.34
PM7_Electron_Affinity_ev	4.239
PM7_Ionization_Energy_ev	10.19
PM7_Energy_Gap_ev	5.951
PM7_Global_Hardness_ev	2.9755
PM7_Global_Softness_ev	0.33607797008906065
PM7_Chemical_Potential_ev	-7.2145
PM7_Electronigativity_ev	7.2145
PM7_Back_Donation_Energy_ev	-0.743875
PM7_Electrophilicity_ev	8.746262854982357
OPENEYE_Name	7-[3-[1-(1-benzylpiperidin-1-ium-4-yl)tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc6c(n5)[nH]c(=O)[nH]6
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)Cc1ccccc1
InChI	1/C26H28N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H2,27,28,29,35)/p+1/fC26H29N8O2/h28-29,33H/q+1
InChI_3D	1S/C26H28N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H2,27,28,29,35)/p+1
AuxInfo	1/1/N:1,2,3,25,4,5,24,7,6,18,19,20,21,26,9,8,23,11,10,22,14,12,13,16,15,17,27,32,33,28,29,30,34,31,35,36/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;;s18;s19;s18s19;s11;s16;s24;s25;d12s15;d16;s28;d29;s16s22s30;s13s17;s15s17;s20s21s23;d17;s14s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;s33;s34;/rC:.73,-7.8184,0;-.218,-8.1367,0;.934,-6.8394,0;-.9696,-7.4693,0;.1824,-6.172,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-.7732,-6.4835,0;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;-1.521,-5.8196,0;-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;1.1039,-8.1504,0;-.3178,-8.6267,0;1.4087,-6.6823,0;-1.4436,-7.6285,0;.2844,-5.6825,0;.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;-1.853,-6.1934,0;-1.189,-5.4457,0;-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;-3.0933,-5.0824,0;
Duplicates	CHEMBL111317_p0_t1;CHEMBL111317_p7_t1;CHEMBL1203031_m2_p0_t1;CHEMBL1203031_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t1.sdf