CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111603_p0_t0 (12650)

Formula C₂₅H₂₆F₃N₅O₄S

MW 549.57

InChIKey LMTTVLNAUAWVSI-KOXCZZJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.98

logP 4.7086

PSA 120.03

MR 143.52

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.75408

PM7_Total_Energy_ev -7105.55787

PM7_Electronic_Energy_ev -56572.82094

PM7_Dipole_Debye 8.38928

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.642

PM7_COSMO_Area_square_ang 524.86

PM7_COSMO_Volue_cubic_ang 590.95

PM7_Electron_Affinity_ev 1.642

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -5.3615

PM7_Electronigativity_ev 5.3615

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 3.864186348971636

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

SMILES c1cc(cc(c1)C(F)(F)F)CN2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CCN(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)/f/h29,34H

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)

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:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0193,-12.0172,0;.0135,-11.0172,0;-.8498,-12.5223,0;.8679,.5078,0;;.8679,-1.5035,0;-1.7216,-11.0222,0;1.7371,-1.0057,0;-.8525,-10.5171,0;-1.7246,-12.0274,0;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;-1.7235,-8.0208,0;.0113,-8.0183,0;-1.7249,-7.0157,0;.0099,-7.0132,0;-.8539,-9.5171,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;-2.5892,-12.5298,0;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;-2.0867,-13.3944,0;-3.0917,-11.6653,0;-3.4538,-13.0323,0;-.8596,-5.5069,0;.4534,-12.2653,0;.4458,-10.7659,0;-.8469,-13.0223,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1546,-10.7722,0;2.6029,-2.0046,0;-1.8929,-8.4912,0;-2.2161,-7.9351,0;.5037,-7.9312,0;.1821,-8.4882,0;-2.217,-7.1041,0;-1.8984,-6.5467,0;.1821,-6.5438,0;.5023,-7.1003,0;-1.3539,-9.5178,0;-.3539,-9.5164,0;-.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;

Duplicates CHEMBL111603_p0_t0;CHEMBL1203089_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t0.sdf

Formula	C₂₅H₂₆F₃N₅O₄S
MW	549.57
InChIKey	LMTTVLNAUAWVSI-KOXCZZJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.98
logP	4.7086
PSA	120.03
MR	143.52
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.75408
PM7_Total_Energy_ev	-7105.55787
PM7_Electronic_Energy_ev	-56572.82094
PM7_Dipole_Debye	8.38928
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.642
PM7_COSMO_Area_square_ang	524.86
PM7_COSMO_Volue_cubic_ang	590.95
PM7_Electron_Affinity_ev	1.642
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-5.3615
PM7_Electronigativity_ev	5.3615
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	3.864186348971636
OPENEYE_Name	7-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc(c1)C(F)(F)F)CN2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CCN(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)/f/h29,34H
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)
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:64nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.0193,-12.0172,0;.0135,-11.0172,0;-.8498,-12.5223,0;.8679,.5078,0;;.8679,-1.5035,0;-1.7216,-11.0222,0;1.7371,-1.0057,0;-.8525,-10.5171,0;-1.7246,-12.0274,0;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;-1.7235,-8.0208,0;.0113,-8.0183,0;-1.7249,-7.0157,0;.0099,-7.0132,0;-.8539,-9.5171,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;-2.5892,-12.5298,0;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;-2.0867,-13.3944,0;-3.0917,-11.6653,0;-3.4538,-13.0323,0;-.8596,-5.5069,0;.4534,-12.2653,0;.4458,-10.7659,0;-.8469,-13.0223,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;-2.1546,-10.7722,0;2.6029,-2.0046,0;-1.8929,-8.4912,0;-2.2161,-7.9351,0;.5037,-7.9312,0;.1821,-8.4882,0;-2.217,-7.1041,0;-1.8984,-6.5467,0;.1821,-6.5438,0;.5023,-7.1003,0;-1.3539,-9.5178,0;-.3539,-9.5164,0;-.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;
Duplicates	CHEMBL111603_p0_t0;CHEMBL1203089_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111603_p0_t0.sdf