CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111603_p7_t0 (12652)

Formula C₂₅H₂₇F₃N₅O₄S

MW 550.58

InChIKey LMTTVLNAUAWVSI-DTLNVFJCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.98

logP 4.9228

PSA 121.23

MR 144.482

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.84016

PM7_Total_Energy_ev -7112.41853

PM7_Electronic_Energy_ev -56987.51045

PM7_Dipole_Debye 29.66329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.361

PM7_LUMO_Energy_ev -4.541

PM7_COSMO_Area_square_ang 526.22

PM7_COSMO_Volue_cubic_ang 598.44

PM7_Electron_Affinity_ev 4.541

PM7_Ionization_Energy_ev 10.361

PM7_Energy_Gap_ev 5.82

PM7_Global_Hardness_ev 2.91

PM7_Global_Softness_ev 0.3436426116838488

PM7_Chemical_Potential_ev -7.451

PM7_Electronigativity_ev 7.451

PM7_Back_Donation_Energy_ev -0.7275

PM7_Electrophilicity_ev 9.53907233676976

OPENEYE_Name 7-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc(c1)C(F)(F)F)C[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CC[NH+](CC1)Cc1cccc(c1)C(F)(F)F

InChI 1/C25H26F3N5O4S/c26-25(27,28)19-4-1-3-17(13-19)16-32-7-9-33(10-8-32)38(35,36)12-2-11-37-20-5-6-21-18(14-20)15-22-23(29-21)31-24(34)30-22/h1,3-6,13-15H,2,7-12,16H2,(H2,29,30,31,34)/p+1/fC25H27F3N5O4S/h29,32,34H/q+1

InChI_3D 1S/C25H26F3N5O4S/c26-25(27,28)19-4-1-3-17(13-19)16-32-7-9-33(10-8-32)38(35,36)12-2-11-37-20-5-6-21-18(14-20)15-22-23(29-21)31-24(34)30-22/h1,3-6,13-15H,2,7-12,16H2,(H2,29,30,31,34)/p+1

AuxInfo 1/1/N:1,22,2,3,5,4,17,18,19,20,23,24,7,6,13,21,9,8,10,12,11,14,15,16,25,35,36,37,28,26,27,29,30,33,31,32,34,38/E:(7,8)(9,10)(26,27,28)(35,36)/F:m/E:m/CRV:38.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;d3s7;s4d8;s5d6;s8;d13;s14;;;;s17;s18;s9;;s22;s22;s10;s14d16;d15s16;s11s15;s17s18s21;s19s20;;;s16;s12s23;s25;s25;s25;s24s30d31d32;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s33;s29;/rC:2.5525,-11.2034,0;1.9039,-10.4423,0;2.2133,-12.1496,0;.8679,.5078,0;;.8679,-1.5035,0;.5801,-11.564,0;1.7371,-1.0057,0;.9193,-10.6178,0;1.2253,-12.3347,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;.274,-9.8539,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;.8878,-13.2761,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;1.8291,-13.6136,0;-.0535,-12.9385,0;.5503,-14.2174,0;-.8596,-5.5069,0;3.0444,-11.1135,0;2.0726,-9.9716,0;2.5376,-12.5301,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;.0878,-11.6518,0;2.6029,-2.0046,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;-.1079,-10.1766,0;.6559,-9.5313,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;-1.1769,-8.9,0;

Duplicates CHEMBL111603_p7_t0;CHEMBL1203089_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p7_t0.sdf

Formula	C₂₅H₂₇F₃N₅O₄S
MW	550.58
InChIKey	LMTTVLNAUAWVSI-DTLNVFJCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.98
logP	4.9228
PSA	121.23
MR	144.482
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.84016
PM7_Total_Energy_ev	-7112.41853
PM7_Electronic_Energy_ev	-56987.51045
PM7_Dipole_Debye	29.66329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.361
PM7_LUMO_Energy_ev	-4.541
PM7_COSMO_Area_square_ang	526.22
PM7_COSMO_Volue_cubic_ang	598.44
PM7_Electron_Affinity_ev	4.541
PM7_Ionization_Energy_ev	10.361
PM7_Energy_Gap_ev	5.82
PM7_Global_Hardness_ev	2.91
PM7_Global_Softness_ev	0.3436426116838488
PM7_Chemical_Potential_ev	-7.451
PM7_Electronigativity_ev	7.451
PM7_Back_Donation_Energy_ev	-0.7275
PM7_Electrophilicity_ev	9.53907233676976
OPENEYE_Name	7-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc(c1)C(F)(F)F)C[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CC[NH+](CC1)Cc1cccc(c1)C(F)(F)F
InChI	1/C25H26F3N5O4S/c26-25(27,28)19-4-1-3-17(13-19)16-32-7-9-33(10-8-32)38(35,36)12-2-11-37-20-5-6-21-18(14-20)15-22-23(29-21)31-24(34)30-22/h1,3-6,13-15H,2,7-12,16H2,(H2,29,30,31,34)/p+1/fC25H27F3N5O4S/h29,32,34H/q+1
InChI_3D	1S/C25H26F3N5O4S/c26-25(27,28)19-4-1-3-17(13-19)16-32-7-9-33(10-8-32)38(35,36)12-2-11-37-20-5-6-21-18(14-20)15-22-23(29-21)31-24(34)30-22/h1,3-6,13-15H,2,7-12,16H2,(H2,29,30,31,34)/p+1
AuxInfo	1/1/N:1,22,2,3,5,4,17,18,19,20,23,24,7,6,13,21,9,8,10,12,11,14,15,16,25,35,36,37,28,26,27,29,30,33,31,32,34,38/E:(7,8)(9,10)(26,27,28)(35,36)/F:m/E:m/CRV:38.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;s6;s2d7;d3s7;s4d8;s5d6;s8;d13;s14;;;;s17;s18;s9;;s22;s22;s10;s14d16;d15s16;s11s15;s17s18s21;s19s20;;;s16;s12s23;s25;s25;s25;s24s30d31d32;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s28;s33;s29;/rC:2.5525,-11.2034,0;1.9039,-10.4423,0;2.2133,-12.1496,0;.8679,.5078,0;;.8679,-1.5035,0;.5801,-11.564,0;1.7371,-1.0057,0;.9193,-10.6178,0;1.2253,-12.3347,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;.274,-9.8539,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;.8878,-13.2761,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;1.8291,-13.6136,0;-.0535,-12.9385,0;.5503,-14.2174,0;-.8596,-5.5069,0;3.0444,-11.1135,0;2.0726,-9.9716,0;2.5376,-12.5301,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;.0878,-11.6518,0;2.6029,-2.0046,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;-.1079,-10.1766,0;.6559,-9.5313,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;-1.1769,-8.9,0;
Duplicates	CHEMBL111603_p7_t0;CHEMBL1203089_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p7_t0.sdf