CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111603_p0_t1 (12651)

Formula C₂₅H₂₇F₃N₅O₄S

MW 550.58

InChIKey LMTTVLNAUAWVSI-UYDPACKWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.13

logP 4.5105

PSA 120.97

MR 145.285

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.90614

PM7_Total_Energy_ev -7113.98437

PM7_Electronic_Energy_ev -57029.96178

PM7_Dipole_Debye 26.57015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.175

PM7_LUMO_Energy_ev -4.512

PM7_COSMO_Area_square_ang 526.1

PM7_COSMO_Volue_cubic_ang 603

PM7_Electron_Affinity_ev 4.512

PM7_Ionization_Energy_ev 10.175

PM7_Energy_Gap_ev 5.663

PM7_Global_Hardness_ev 2.8315

PM7_Global_Softness_ev 0.35316969803990816

PM7_Chemical_Potential_ev -7.3435

PM7_Electronigativity_ev 7.3435

PM7_Back_Donation_Energy_ev -0.707875

PM7_Electrophilicity_ev 9.522689784566484

OPENEYE_Name 7-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1cc(cc(c1)C(F)(F)F)C[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)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/h30-32H/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:1,22,2,3,5,4,19,20,17,18,23,24,8,7,6,21,10,9,11,14,12,13,15,16,25,35,36,37,26,27,28,30,29,31,32,33,34,38/E:(7,8)(9,10)(26,27,28)(35,36)/F:m/E:m/CRV:38.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d6s7;s2d8;d3s8;s4s9;s6;s5d7;d13;;;;s17;s18;s10;;s22;s22;s11;d12s15;s13s16;s15s16;s17s18;s19s20s21;d16;;;s14s23;s25;s25;s25;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s30;/rC:-7.5444,-6.3148,0;-7.211,-5.372,0;-8.5332,-6.4956,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;-8.8452,-4.7889,0;1.7357,1.0057,0;-7.8564,-4.6081,0;-9.1887,-5.7335,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-5.1847,-2.0093,0;-6.0564,-.5094,0;-6.0537,-2.5144,0;-6.9254,-1.0145,0;-7.5189,-3.6668,0;-2.5966,.4982,0;-1.732,1.0007,0;-3.4612,-.0043,0;-10.1724,-5.9133,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.1903,-1.0093,0;-6.9283,-2.0195,0;6.0234,.5007,0;-3.8233,-1.3714,0;-4.8283,.3578,0;-.8675,1.5032,0;-9.9925,-6.897,0;-10.3522,-4.9296,0;-11.1561,-6.0932,0;-4.3258,-.5068,0;-7.2201,-6.6954,0;-6.7192,-5.2821,0;-8.6999,-6.967,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-9.1679,-4.4069,0;-4.6927,-1.9201,0;-5.0119,-2.4785,0;-6.3786,-.127,0;-5.7354,-.1261,0;-5.7304,-2.8958,0;-6.3725,-2.8995,0;-7.4179,-1.1009,0;-7.0969,-.5448,0;-7.9896,-3.498,0;-7.0483,-3.8355,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;4.586,1.792,0;4.585,-.7898,0;-7.4208,-1.9331,0;

Duplicates CHEMBL111603_p0_t1;CHEMBL111603_p7_t1;CHEMBL1203089_m2_p0_t1;CHEMBL1203089_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t1.sdf

Formula	C₂₅H₂₇F₃N₅O₄S
MW	550.58
InChIKey	LMTTVLNAUAWVSI-UYDPACKWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.13
logP	4.5105
PSA	120.97
MR	145.285
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.90614
PM7_Total_Energy_ev	-7113.98437
PM7_Electronic_Energy_ev	-57029.96178
PM7_Dipole_Debye	26.57015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.175
PM7_LUMO_Energy_ev	-4.512
PM7_COSMO_Area_square_ang	526.1
PM7_COSMO_Volue_cubic_ang	603
PM7_Electron_Affinity_ev	4.512
PM7_Ionization_Energy_ev	10.175
PM7_Energy_Gap_ev	5.663
PM7_Global_Hardness_ev	2.8315
PM7_Global_Softness_ev	0.35316969803990816
PM7_Chemical_Potential_ev	-7.3435
PM7_Electronigativity_ev	7.3435
PM7_Back_Donation_Energy_ev	-0.707875
PM7_Electrophilicity_ev	9.522689784566484
OPENEYE_Name	7-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc(c1)C(F)(F)F)C[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)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/h30-32H/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:1,22,2,3,5,4,19,20,17,18,23,24,8,7,6,21,10,9,11,14,12,13,15,16,25,35,36,37,26,27,28,30,29,31,32,33,34,38/E:(7,8)(9,10)(26,27,28)(35,36)/F:m/E:m/CRV:38.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;d6s7;s2d8;d3s8;s4s9;s6;s5d7;d13;;;;s17;s18;s10;;s22;s22;s11;d12s15;s13s16;s15s16;s17s18;s19s20s21;d16;;;s14s23;s25;s25;s25;s24s29d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s30;/rC:-7.5444,-6.3148,0;-7.211,-5.372,0;-8.5332,-6.4956,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;-8.8452,-4.7889,0;1.7357,1.0057,0;-7.8564,-4.6081,0;-9.1887,-5.7335,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-5.1847,-2.0093,0;-6.0564,-.5094,0;-6.0537,-2.5144,0;-6.9254,-1.0145,0;-7.5189,-3.6668,0;-2.5966,.4982,0;-1.732,1.0007,0;-3.4612,-.0043,0;-10.1724,-5.9133,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.1903,-1.0093,0;-6.9283,-2.0195,0;6.0234,.5007,0;-3.8233,-1.3714,0;-4.8283,.3578,0;-.8675,1.5032,0;-9.9925,-6.897,0;-10.3522,-4.9296,0;-11.1561,-6.0932,0;-4.3258,-.5068,0;-7.2201,-6.6954,0;-6.7192,-5.2821,0;-8.6999,-6.967,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-9.1679,-4.4069,0;-4.6927,-1.9201,0;-5.0119,-2.4785,0;-6.3786,-.127,0;-5.7354,-.1261,0;-5.7304,-2.8958,0;-6.3725,-2.8995,0;-7.4179,-1.1009,0;-7.0969,-.5448,0;-7.9896,-3.498,0;-7.0483,-3.8355,0;-2.3454,.0659,0;-2.8479,.9305,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;4.586,1.792,0;4.585,-.7898,0;-7.4208,-1.9331,0;
Duplicates	CHEMBL111603_p0_t1;CHEMBL111603_p7_t1;CHEMBL1203089_m2_p0_t1;CHEMBL1203089_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t1.sdf