CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109399_p0_t1 (10092)

Formula C₂₇H₃₇N₈O₂

MW 505.64

InChIKey WLWJLSNENCTRKG-XKTLSJQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 79

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 1

XLogP3 0

XLogP 4.56

logP 4.1619

PSA 118.81

MR 148.68

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.49115

PM7_Total_Energy_ev -5887.99814

PM7_Electronic_Energy_ev -55131.44944

PM7_Dipole_Debye 30.24849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.175

PM7_LUMO_Energy_ev -3.984

PM7_COSMO_Area_square_ang 526.06

PM7_COSMO_Volue_cubic_ang 615.29

PM7_Electron_Affinity_ev 3.984

PM7_Ionization_Energy_ev 10.175

PM7_Energy_Gap_ev 6.191

PM7_Global_Hardness_ev 3.0955

PM7_Global_Softness_ev 0.32304958811177514

PM7_Chemical_Potential_ev -7.0795

PM7_Electronigativity_ev 7.0795

PM7_Back_Donation_Energy_ev -0.773875

PM7_Electrophilicity_ev 8.095512881602327

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH+](CC5)CC6CCCCCC6

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCCC1

InChI 1/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-3-1-2-4-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1/fC27H37N8O2/h29-30,34H/q+1

InChI_3D 1S/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-3-1-2-4-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1

AuxInfo 1/1/N:12,13,14,15,26,16,17,24,2,1,18,19,20,21,27,4,3,25,22,5,23,8,6,7,10,9,11,28,33,34,29,30,31,35,32,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;s15;;;s18;s19;s16s17;s18s19;s10;s22;s24;s26;d6s9;d10;s29;d30;s10s23s31;s7s11;s9s11;s20s21s25;d11;s8s27;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s35;/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;.6617,-9.0639,0;-.324,-9.2325,0;1.1456,-8.1807,0;-1.0778,-8.5649,0;.7561,-7.2528,0;-1.0301,-7.563,0;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-.2124,-6.9815,0;-3.1192,-2.6682,0;-3.4612,-.0043,0;-1.521,-5.8196,0;-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;1.1425,-9.201,0;.6346,-9.5631,0;-.1316,-9.694,0;-.7308,-9.5232,0;1.5521,-7.8896,0;1.5198,-8.5124,0;-1.3172,-9.0039,0;-1.5593,-8.4299,0;.7809,-6.7534,0;1.2486,-7.1663,0;-1.5226,-7.6498,0;-1.2231,-7.1018,0;-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;.0271,-6.5426,0;-2.8568,-2.2426,0;-3.7124,.428,0;-3.2099,-.4366,0;-1.853,-6.1934,0;-1.189,-5.4457,0;-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 CHEMBL109399_p0_t1;CHEMBL109399_p7_t1;CHEMBL1203033_m2_p0_t1;CHEMBL1203033_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p0_t1.sdf

Formula	C₂₇H₃₇N₈O₂
MW	505.64
InChIKey	WLWJLSNENCTRKG-XKTLSJQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	79
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	1
XLogP3	0
XLogP	4.56
logP	4.1619
PSA	118.81
MR	148.68
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.49115
PM7_Total_Energy_ev	-5887.99814
PM7_Electronic_Energy_ev	-55131.44944
PM7_Dipole_Debye	30.24849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.175
PM7_LUMO_Energy_ev	-3.984
PM7_COSMO_Area_square_ang	526.06
PM7_COSMO_Volue_cubic_ang	615.29
PM7_Electron_Affinity_ev	3.984
PM7_Ionization_Energy_ev	10.175
PM7_Energy_Gap_ev	6.191
PM7_Global_Hardness_ev	3.0955
PM7_Global_Softness_ev	0.32304958811177514
PM7_Chemical_Potential_ev	-7.0795
PM7_Electronigativity_ev	7.0795
PM7_Back_Donation_Energy_ev	-0.773875
PM7_Electrophilicity_ev	8.095512881602327
OPENEYE_Name	7-[3-[1-[1-(cycloheptylmethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCc4nnnn4C5CC[NH+](CC5)CC6CCCCCC6
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCCC1
InChI	1/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-3-1-2-4-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1/fC27H37N8O2/h29-30,34H/q+1
InChI_3D	1S/C27H36N8O2/c36-27-29-24-17-20-16-22(9-10-23(20)28-26(24)30-27)37-15-5-8-25-31-32-33-35(25)21-11-13-34(14-12-21)18-19-6-3-1-2-4-7-19/h9-10,16-17,19,21H,1-8,11-15,18H2,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:12,13,14,15,26,16,17,24,2,1,18,19,20,21,27,4,3,25,22,5,23,8,6,7,10,9,11,28,33,34,29,30,31,35,32,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;s15;;;s18;s19;s16s17;s18s19;s10;s22;s24;s26;d6s9;d10;s29;d30;s10s23s31;s7s11;s9s11;s20s21s25;d11;s8s27;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s27;s27;s33;s34;s35;/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;.6617,-9.0639,0;-.324,-9.2325,0;1.1456,-8.1807,0;-1.0778,-8.5649,0;.7561,-7.2528,0;-1.0301,-7.563,0;-2.1891,-3.0355,0;-3.906,-3.2855,0;-2.0443,-4.0302,0;-3.7612,-4.2802,0;-.2124,-6.9815,0;-3.1192,-2.6682,0;-3.4612,-.0043,0;-1.521,-5.8196,0;-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;1.1425,-9.201,0;.6346,-9.5631,0;-.1316,-9.694,0;-.7308,-9.5232,0;1.5521,-7.8896,0;1.5198,-8.5124,0;-1.3172,-9.0039,0;-1.5593,-8.4299,0;.7809,-6.7534,0;1.2486,-7.1663,0;-1.5226,-7.6498,0;-1.2231,-7.1018,0;-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;.0271,-6.5426,0;-2.8568,-2.2426,0;-3.7124,.428,0;-3.2099,-.4366,0;-1.853,-6.1934,0;-1.189,-5.4457,0;-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	CHEMBL109399_p0_t1;CHEMBL109399_p7_t1;CHEMBL1203033_m2_p0_t1;CHEMBL1203033_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109399_p0_t1.sdf