CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109984_p0_t1 (10768)

Formula C₂₆H₃₇N₄O₄S

MW 501.66

InChIKey FEKWWSCNLZKREW-QMONETQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.08

logP 5.2558

PSA 117.73

MR 145.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.00907

PM7_Total_Energy_ev -5789.67382

PM7_Electronic_Energy_ev -50515.503

PM7_Dipole_Debye 37.49551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.965

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 522.21

PM7_COSMO_Volue_cubic_ang 596.75

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 9.965

PM7_Energy_Gap_ev 6.148

PM7_Global_Hardness_ev 3.074

PM7_Global_Softness_ev 0.32530904359141183

PM7_Chemical_Potential_ev -6.891

PM7_Electronigativity_ev 6.891

PM7_Back_Donation_Energy_ev -0.7685

PM7_Electrophilicity_ev 7.723793266102797

OPENEYE_Name 7-[4-[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]sulfonylbutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCS(=O)(=O)C4CC[NH+](CC4)CC5CCCCC5

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCCS(=O)(=O)[C@@H]1CC[N@H+](CC1)CC1CCCCC1

InChI 1/C26H36N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h8-9,16-17,19,22H,1-7,10-15,18H2,(H2,27,28,29,31)/p+1/fC26H37N4O4S/h28-30H/q+1

InChI_3D 1S/C26H36N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h8-9,16-17,19,22H,1-7,10-15,18H2,(H2,27,28,29,31)/p+1

AuxInfo 1/1/N:11,12,13,23,24,14,15,2,1,16,17,18,19,25,26,4,3,22,20,5,8,21,6,7,9,10,27,28,29,30,31,32,33,34,35/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:m/E:m/CRV:35.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s20;;s23;s23;s24;d6s9;s7s10;s9s10;s18s19s22;d10;;;s8s25;s21s26d32d33;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-13.6866,-2.9734,0;-13.049,-2.203,0;-13.3436,-3.9128,0;-12.0584,-2.3738,0;-12.353,-4.0835,0;-7.341,-2.6591,0;-7.0463,-.9493,0;-8.3316,-2.4884,0;-8.0369,-.7786,0;-11.7054,-3.3149,0;-6.7034,-1.8887,0;-10.195,-2.4311,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0007,0;-4.3258,-.5068,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-8.6845,-1.5472,0;6.0234,.5007,0;-5.6928,-.1447,0;-4.6878,-1.8739,0;-.8675,1.5032,0;-5.1903,-1.0093,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-14.1189,-3.2247,0;-14.0098,-2.592,0;-13.4834,-1.9555,0;-12.8802,-1.7324,0;-13.3422,-4.4128,0;-13.8359,-4.0006,0;-12.0613,-1.8738,0;-11.5667,-2.2831,0;-11.9201,-4.3336,0;-12.5232,-4.5537,0;-6.9065,-2.9066,0;-7.5097,-3.1298,0;-7.0477,-.4493,0;-6.554,-.8615,0;-8.3286,-2.9884,0;-8.8233,-2.579,0;-8.4699,-.5285,0;-7.8668,-.3084,0;-11.3833,-3.6973,0;-6.3801,-2.2702,0;-10.4475,-1.9995,0;-9.9424,-2.8626,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5684,0;-4.0745,-.9391,0;-4.577,-.0745,0;4.586,1.792,0;4.585,-.7898,0;-9.0067,-1.1648,0;

Duplicates CHEMBL109984_p0_t1;CHEMBL109984_p7_t1;CHEMBL1203018_m2_p0_t1;CHEMBL1203018_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t1.sdf

Formula	C₂₆H₃₇N₄O₄S
MW	501.66
InChIKey	FEKWWSCNLZKREW-QMONETQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.08
logP	5.2558
PSA	117.73
MR	145.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.00907
PM7_Total_Energy_ev	-5789.67382
PM7_Electronic_Energy_ev	-50515.503
PM7_Dipole_Debye	37.49551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.965
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	522.21
PM7_COSMO_Volue_cubic_ang	596.75
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	9.965
PM7_Energy_Gap_ev	6.148
PM7_Global_Hardness_ev	3.074
PM7_Global_Softness_ev	0.32530904359141183
PM7_Chemical_Potential_ev	-6.891
PM7_Electronigativity_ev	6.891
PM7_Back_Donation_Energy_ev	-0.7685
PM7_Electrophilicity_ev	7.723793266102797
OPENEYE_Name	7-[4-[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]sulfonylbutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCS(=O)(=O)C4CC[NH+](CC4)CC5CCCCC5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCCS(=O)(=O)[C@@H]1CC[N@H+](CC1)CC1CCCCC1
InChI	1/C26H36N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h8-9,16-17,19,22H,1-7,10-15,18H2,(H2,27,28,29,31)/p+1/fC26H37N4O4S/h28-30H/q+1
InChI_3D	1S/C26H36N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h8-9,16-17,19,22H,1-7,10-15,18H2,(H2,27,28,29,31)/p+1
AuxInfo	1/1/N:11,12,13,23,24,14,15,2,1,16,17,18,19,25,26,4,3,22,20,5,8,21,6,7,9,10,27,28,29,30,31,32,33,34,35/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:m/E:m/CRV:35.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s20;;s23;s23;s24;d6s9;s7s10;s9s10;s18s19s22;d10;;;s8s25;s21s26d32d33;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-13.6866,-2.9734,0;-13.049,-2.203,0;-13.3436,-3.9128,0;-12.0584,-2.3738,0;-12.353,-4.0835,0;-7.341,-2.6591,0;-7.0463,-.9493,0;-8.3316,-2.4884,0;-8.0369,-.7786,0;-11.7054,-3.3149,0;-6.7034,-1.8887,0;-10.195,-2.4311,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0007,0;-4.3258,-.5068,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-8.6845,-1.5472,0;6.0234,.5007,0;-5.6928,-.1447,0;-4.6878,-1.8739,0;-.8675,1.5032,0;-5.1903,-1.0093,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-14.1189,-3.2247,0;-14.0098,-2.592,0;-13.4834,-1.9555,0;-12.8802,-1.7324,0;-13.3422,-4.4128,0;-13.8359,-4.0006,0;-12.0613,-1.8738,0;-11.5667,-2.2831,0;-11.9201,-4.3336,0;-12.5232,-4.5537,0;-6.9065,-2.9066,0;-7.5097,-3.1298,0;-7.0477,-.4493,0;-6.554,-.8615,0;-8.3286,-2.9884,0;-8.8233,-2.579,0;-8.4699,-.5285,0;-7.8668,-.3084,0;-11.3833,-3.6973,0;-6.3801,-2.2702,0;-10.4475,-1.9995,0;-9.9424,-2.8626,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5684,0;-4.0745,-.9391,0;-4.577,-.0745,0;4.586,1.792,0;4.585,-.7898,0;-9.0067,-1.1648,0;
Duplicates	CHEMBL109984_p0_t1;CHEMBL109984_p7_t1;CHEMBL1203018_m2_p0_t1;CHEMBL1203018_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t1.sdf