CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110938_p0_t1 (11843)

Formula C₂₄H₂₇FN₅O₄S

MW 500.57

InChIKey JAJDVAOOUCCSCP-AJOOYSKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

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 2.36

logP 3.6308

PSA 120.97

MR 140.241

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.71297

PM7_Total_Energy_ev -6059.18701

PM7_Electronic_Energy_ev -49140.32479

PM7_Dipole_Debye 30.8118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev -4.351

PM7_COSMO_Area_square_ang 494.9

PM7_COSMO_Volue_cubic_ang 562.78

PM7_Electron_Affinity_ev 4.351

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 5.817

PM7_Global_Hardness_ev 2.9085

PM7_Global_Softness_ev 0.34381983840467595

PM7_Chemical_Potential_ev -7.2595

PM7_Electronigativity_ev 7.2595

PM7_Back_Donation_Energy_ev -0.727125

PM7_Electrophilicity_ev 9.05971123431322

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

SMILES c1cc(ccc1C[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5)F

Canonical_SMILES Fc1ccc(cc1)C[NH+]1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C24H26FN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/p+1/fC24H27FN5O4S/h27-29H/q+1

InChI_3D 1S/C24H26FN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/p+1

AuxInfo 1/1/N:22,1,2,5,6,4,3,19,20,17,18,23,24,8,7,21,10,9,14,13,11,12,15,16,34,25,26,27,29,28,30,31,32,33,35/E:(2,3)(4,5)(8,9)(10,11)(32,33)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7s8;s1d2;s3s9;s7;s4d8;s5d6;d12;;;;s17;s18;s10;;s22;s22;d11s15;s12s16;s15s16;s17s18;s19s20s21;d16;;;s13s23;s14;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s29;/rC:-7.2077,-5.3692,0;-8.8409,-4.7837,0;.8679,-.4978,0;;-7.5469,-6.3154,0;-9.1802,-5.7299,0;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-7.8564,-4.6081,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;-8.5349,-6.5006,0;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;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;-8.8724,-7.4419,0;-4.3258,-.5068,0;-6.7159,-5.2793,0;-9.1636,-4.4017,0;.8677,-.9978,0;-.4327,-.2506,0;-7.2226,-6.6959,0;-9.6724,-5.8176,0;2.6005,2.0124,0;.8679,2.0135,0;-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 CHEMBL110938_p0_t1;CHEMBL110938_p7_t1;CHEMBL1203091_m2_p0_t1;CHEMBL1203091_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t1.sdf

Formula	C₂₄H₂₇FN₅O₄S
MW	500.57
InChIKey	JAJDVAOOUCCSCP-AJOOYSKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
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	2.36
logP	3.6308
PSA	120.97
MR	140.241
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.71297
PM7_Total_Energy_ev	-6059.18701
PM7_Electronic_Energy_ev	-49140.32479
PM7_Dipole_Debye	30.8118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	-4.351
PM7_COSMO_Area_square_ang	494.9
PM7_COSMO_Volue_cubic_ang	562.78
PM7_Electron_Affinity_ev	4.351
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	5.817
PM7_Global_Hardness_ev	2.9085
PM7_Global_Softness_ev	0.34381983840467595
PM7_Chemical_Potential_ev	-7.2595
PM7_Electronigativity_ev	7.2595
PM7_Back_Donation_Energy_ev	-0.727125
PM7_Electrophilicity_ev	9.05971123431322
OPENEYE_Name	7-[3-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5)F
Canonical_SMILES	Fc1ccc(cc1)C[NH+]1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C24H26FN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/p+1/fC24H27FN5O4S/h27-29H/q+1
InChI_3D	1S/C24H26FN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/p+1
AuxInfo	1/1/N:22,1,2,5,6,4,3,19,20,17,18,23,24,8,7,21,10,9,14,13,11,12,15,16,34,25,26,27,29,28,30,31,32,33,35/E:(2,3)(4,5)(8,9)(10,11)(32,33)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;;d7s8;s1d2;s3s9;s7;s4d8;s5d6;d12;;;;s17;s18;s10;;s22;s22;d11s15;s12s16;s15s16;s17s18;s19s20s21;d16;;;s13s23;s14;s24s28d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s29;/rC:-7.2077,-5.3692,0;-8.8409,-4.7837,0;.8679,-.4978,0;;-7.5469,-6.3154,0;-9.1802,-5.7299,0;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-7.8564,-4.6081,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;-8.5349,-6.5006,0;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;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;-8.8724,-7.4419,0;-4.3258,-.5068,0;-6.7159,-5.2793,0;-9.1636,-4.4017,0;.8677,-.9978,0;-.4327,-.2506,0;-7.2226,-6.6959,0;-9.6724,-5.8176,0;2.6005,2.0124,0;.8679,2.0135,0;-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	CHEMBL110938_p0_t1;CHEMBL110938_p7_t1;CHEMBL1203091_m2_p0_t1;CHEMBL1203091_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110938_p0_t1.sdf