CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111445_p0_t1 (12471)

Formula C₂₇H₃₉N₈O₂

MW 507.66

InChIKey FXASPIBWTPPNIN-QAWLEFSZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 12

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 4.93

logP 4.4079

PSA 118.81

MR 150.794

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.77753

PM7_Total_Energy_ev -5915.30911

PM7_Electronic_Energy_ev -56215.50718

PM7_Dipole_Debye 30.75117

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -3.946

PM7_COSMO_Area_square_ang 543.14

PM7_COSMO_Volue_cubic_ang 634.83

PM7_Electron_Affinity_ev 3.946

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 6.237

PM7_Global_Hardness_ev 3.1185

PM7_Global_Softness_ev 0.320666987333654

PM7_Chemical_Potential_ev -7.0645

PM7_Electronigativity_ev 7.0645

PM7_Back_Donation_Energy_ev -0.779625

PM7_Electrophilicity_ev 8.001789361872696

OPENEYE_Name 7-[3-[1-[1-(2-propylpentyl)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)CC(CCC)CCC

Canonical_SMILES CCCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CCC

InChI 1/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/p+1/fC27H39N8O2/h29-30,34H/q+1

InChI_3D 1S/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/p+1

AuxInfo 1/1/N:17,18,20,21,22,23,24,19,2,1,12,13,14,15,26,4,3,25,27,5,16,8,6,7,10,9,11,28,33,34,29,30,31,35,32,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s17;s18;s19;s20;s21;;s22;s23s24s25;d6s9;d10;s29;d30;s10s16s31;s7s11;s9s11;s14s15s25;d11;s8s26;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;-.879,5.5032,0;5.0234,.501,0;1.6688,5.1664,0;1.0175,6.7746,0;2.6005,5.5438,0;1.9492,7.1519,0;.8821,5.7838,0;3.7166,3.0661,0;7.499,4.9879,0;-.8761,4.5032,0;4.0267,4.0168,0;6.5483,5.298,0;-.8733,3.5032,0;4.3368,4.9675,0;5.5976,5.6081,0;3.6962,6.2283,0;-.8704,2.5032,0;4.6469,5.9182,0;2.6037,-.4989,0;-1.6916,6.0861,0;-1.3853,7.0396,0;-.3836,7.0454,0;-.0695,6.0911,0;4.4313,1.3165,0;4.4307,-.3142,0;2.7455,6.5384,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;1.2969,4.8323,0;1.9337,4.7424,0;.9127,7.2635,0;.5179,6.7557,0;2.7039,5.0546,0;3.1003,5.5597,0;2.3192,7.4882,0;1.6831,7.5752,0;.6473,5.3423,0;3.2412,3.2212,0;4.1919,2.9111,0;3.5615,2.5908,0;7.654,5.4633,0;7.3439,4.5126,0;7.9743,4.8329,0;-1.3761,4.5017,0;-.3761,4.5046,0;4.502,3.8618,0;3.5513,4.1719,0;6.7033,5.7734,0;6.3932,4.8227,0;-1.3733,3.5017,0;-.3733,3.5046,0;4.8121,4.8125,0;3.8614,5.1226,0;5.7526,6.0835,0;5.4425,5.1328,0;3.8512,6.7037,0;3.5411,5.753,0;-1.3704,2.5017,0;-.3704,2.5046,0;4.8019,6.3936,0;4.586,1.792,0;4.585,-.7898,0;2.9789,6.9806,0;

Duplicates CHEMBL111445_p0_t1;CHEMBL111445_p7_t1;CHEMBL1203041_m2_p0_t1;CHEMBL1203041_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t1.sdf

Formula	C₂₇H₃₉N₈O₂
MW	507.66
InChIKey	FXASPIBWTPPNIN-QAWLEFSZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	12
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	4.93
logP	4.4079
PSA	118.81
MR	150.794
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.77753
PM7_Total_Energy_ev	-5915.30911
PM7_Electronic_Energy_ev	-56215.50718
PM7_Dipole_Debye	30.75117
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-3.946
PM7_COSMO_Area_square_ang	543.14
PM7_COSMO_Volue_cubic_ang	634.83
PM7_Electron_Affinity_ev	3.946
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	6.237
PM7_Global_Hardness_ev	3.1185
PM7_Global_Softness_ev	0.320666987333654
PM7_Chemical_Potential_ev	-7.0645
PM7_Electronigativity_ev	7.0645
PM7_Back_Donation_Energy_ev	-0.779625
PM7_Electrophilicity_ev	8.001789361872696
OPENEYE_Name	7-[3-[1-[1-(2-propylpentyl)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)CC(CCC)CCC
Canonical_SMILES	CCCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CCC
InChI	1/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/p+1/fC27H39N8O2/h29-30,34H/q+1
InChI_3D	1S/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:17,18,20,21,22,23,24,19,2,1,12,13,14,15,26,4,3,25,27,5,16,8,6,7,10,9,11,28,33,34,29,30,31,35,32,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;s12s13;;;s10;s17;s18;s19;s20;s21;;s22;s23s24s25;d6s9;d10;s29;d30;s10s16s31;s7s11;s9s11;s14s15s25;d11;s8s26;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;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;-.879,5.5032,0;5.0234,.501,0;1.6688,5.1664,0;1.0175,6.7746,0;2.6005,5.5438,0;1.9492,7.1519,0;.8821,5.7838,0;3.7166,3.0661,0;7.499,4.9879,0;-.8761,4.5032,0;4.0267,4.0168,0;6.5483,5.298,0;-.8733,3.5032,0;4.3368,4.9675,0;5.5976,5.6081,0;3.6962,6.2283,0;-.8704,2.5032,0;4.6469,5.9182,0;2.6037,-.4989,0;-1.6916,6.0861,0;-1.3853,7.0396,0;-.3836,7.0454,0;-.0695,6.0911,0;4.4313,1.3165,0;4.4307,-.3142,0;2.7455,6.5384,0;6.0234,.5007,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;1.2969,4.8323,0;1.9337,4.7424,0;.9127,7.2635,0;.5179,6.7557,0;2.7039,5.0546,0;3.1003,5.5597,0;2.3192,7.4882,0;1.6831,7.5752,0;.6473,5.3423,0;3.2412,3.2212,0;4.1919,2.9111,0;3.5615,2.5908,0;7.654,5.4633,0;7.3439,4.5126,0;7.9743,4.8329,0;-1.3761,4.5017,0;-.3761,4.5046,0;4.502,3.8618,0;3.5513,4.1719,0;6.7033,5.7734,0;6.3932,4.8227,0;-1.3733,3.5017,0;-.3733,3.5046,0;4.8121,4.8125,0;3.8614,5.1226,0;5.7526,6.0835,0;5.4425,5.1328,0;3.8512,6.7037,0;3.5411,5.753,0;-1.3704,2.5017,0;-.3704,2.5046,0;4.8019,6.3936,0;4.586,1.792,0;4.585,-.7898,0;2.9789,6.9806,0;
Duplicates	CHEMBL111445_p0_t1;CHEMBL111445_p7_t1;CHEMBL1203041_m2_p0_t1;CHEMBL1203041_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t1.sdf