CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111162_p0_t1 (12124)

Formula C₂₆H₂₈FN₈O₂

MW 503.56

InChIKey JPTSXECDLXVSLG-ZSQQEZJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 37

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 1

XLogP3 0

XLogP 3.64

logP 3.5308

PSA 118.81

MR 141.59

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 186.00934

PM7_Total_Energy_ev -6108.29718

PM7_Electronic_Energy_ev -53214.44329

PM7_Dipole_Debye 31.02778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev -4.392

PM7_COSMO_Area_square_ang 505.2

PM7_COSMO_Volue_cubic_ang 587.45

PM7_Electron_Affinity_ev 4.392

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 5.814

PM7_Global_Hardness_ev 2.907

PM7_Global_Softness_ev 0.3439972480220158

PM7_Chemical_Potential_ev -7.299

PM7_Electronigativity_ev 7.299

PM7_Back_Donation_Energy_ev -0.72675

PM7_Electrophilicity_ev 9.163295665634674

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

SMILES c1cc(ccc1C[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc6c(n5)[nH]c(=O)[nH]6)F

Canonical_SMILES Fc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C26H27FN8O2/c27-19-5-3-17(4-6-19)16-34-11-9-20(10-12-34)35-24(31-32-33-35)2-1-13-37-21-7-8-22-18(14-21)15-23-25(28-22)30-26(36)29-23/h3-8,14-15,20H,1-2,9-13,16H2,(H2,28,29,30,36)/p+1/fC26H28FN8O2/h29-30,34H/q+1

InChI_3D 1S/C26H27FN8O2/c27-19-5-3-17(4-6-19)16-34-11-9-20(10-12-34)35-24(31-32-33-35)2-1-13-37-21-7-8-22-18(14-21)15-23-25(28-22)30-26(36)29-23/h3-8,14-15,20H,1-2,9-13,16H2,(H2,28,29,30,36)/p+1

AuxInfo 1/1/N:25,24,1,2,5,6,4,3,18,19,20,21,26,8,7,23,10,9,14,22,13,11,12,16,15,17,37,27,32,33,28,29,30,34,31,35,36/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7s8;s1d2;s3s9;s7;s4d8;s5d6;d12;;;;;s18;s19;s18s19;s10;s16;s24;s25;d11s15;d16;s28;d29;s16s22s30;s12s17;s15s17;s20s21s23;d17;s13s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;s33;s34;/rC:.1748,-6.1652,0;-.9772,-7.4625,0;.8679,-.4978,0;;.9264,-6.8326,0;-.2256,-8.13,0;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;.73,-7.8184,0;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;1.4778,-8.4824,0;.2746,-5.6753,0;-1.4519,-7.6196,0;.8677,-.9978,0;-.4327,-.2506,0;1.4004,-6.6734,0;-.3276,-8.6194,0;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 CHEMBL111162_p0_t1;CHEMBL111162_p7_t1;CHEMBL1203034_m2_p0_t1;CHEMBL1203034_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p0_t1.sdf

Formula	C₂₆H₂₈FN₈O₂
MW	503.56
InChIKey	JPTSXECDLXVSLG-ZSQQEZJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	37
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	1
XLogP3	0
XLogP	3.64
logP	3.5308
PSA	118.81
MR	141.59
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	186.00934
PM7_Total_Energy_ev	-6108.29718
PM7_Electronic_Energy_ev	-53214.44329
PM7_Dipole_Debye	31.02778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	-4.392
PM7_COSMO_Area_square_ang	505.2
PM7_COSMO_Volue_cubic_ang	587.45
PM7_Electron_Affinity_ev	4.392
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	5.814
PM7_Global_Hardness_ev	2.907
PM7_Global_Softness_ev	0.3439972480220158
PM7_Chemical_Potential_ev	-7.299
PM7_Electronigativity_ev	7.299
PM7_Back_Donation_Energy_ev	-0.72675
PM7_Electrophilicity_ev	9.163295665634674
OPENEYE_Name	7-[3-[1-[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(ccc1C[NH+]2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc6c(n5)[nH]c(=O)[nH]6)F
Canonical_SMILES	Fc1ccc(cc1)C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C26H27FN8O2/c27-19-5-3-17(4-6-19)16-34-11-9-20(10-12-34)35-24(31-32-33-35)2-1-13-37-21-7-8-22-18(14-21)15-23-25(28-22)30-26(36)29-23/h3-8,14-15,20H,1-2,9-13,16H2,(H2,28,29,30,36)/p+1/fC26H28FN8O2/h29-30,34H/q+1
InChI_3D	1S/C26H27FN8O2/c27-19-5-3-17(4-6-19)16-34-11-9-20(10-12-34)35-24(31-32-33-35)2-1-13-37-21-7-8-22-18(14-21)15-23-25(28-22)30-26(36)29-23/h3-8,14-15,20H,1-2,9-13,16H2,(H2,28,29,30,36)/p+1
AuxInfo	1/1/N:25,24,1,2,5,6,4,3,18,19,20,21,26,8,7,23,10,9,14,22,13,11,12,16,15,17,37,27,32,33,28,29,30,34,31,35,36/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7s8;s1d2;s3s9;s7;s4d8;s5d6;d12;;;;;s18;s19;s18s19;s10;s16;s24;s25;d11s15;d16;s28;d29;s16s22s30;s12s17;s15s17;s20s21s23;d17;s13s26;s14;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s32;s33;s34;/rC:.1748,-6.1652,0;-.9772,-7.4625,0;.8679,-.4978,0;;.9264,-6.8326,0;-.2256,-8.13,0;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;.73,-7.8184,0;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;1.4778,-8.4824,0;.2746,-5.6753,0;-1.4519,-7.6196,0;.8677,-.9978,0;-.4327,-.2506,0;1.4004,-6.6734,0;-.3276,-8.6194,0;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	CHEMBL111162_p0_t1;CHEMBL111162_p7_t1;CHEMBL1203034_m2_p0_t1;CHEMBL1203034_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111162_p0_t1.sdf