CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110959_p0_t1 (11868)

Formula C₂₅H₃₅N₄O₄S

MW 487.64

InChIKey YYMLRHXZIDKTKX-BJZVLSCZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 4

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 0

XLogP3 0

XLogP 3.59

logP 4.8657

PSA 117.73

MR 140.52

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.41317

PM7_Total_Energy_ev -5639.65221

PM7_Electronic_Energy_ev -48837.90481

PM7_Dipole_Debye 34.1729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.114

PM7_LUMO_Energy_ev -3.836

PM7_COSMO_Area_square_ang 502.04

PM7_COSMO_Volue_cubic_ang 574.65

PM7_Electron_Affinity_ev 3.836

PM7_Ionization_Energy_ev 10.114

PM7_Energy_Gap_ev 6.278

PM7_Global_Hardness_ev 3.139

PM7_Global_Softness_ev 0.31857279388340237

PM7_Chemical_Potential_ev -6.975

PM7_Electronigativity_ev 6.975

PM7_Back_Donation_Energy_ev -0.78475

PM7_Electrophilicity_ev 7.749382765211851

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

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

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

InChI 1/C25H34N4O4S/c30-25-27-23-16-19-15-20(7-8-22(19)26-24(23)28-25)33-13-4-14-34(31,32)21-9-11-29(12-10-21)17-18-5-2-1-3-6-18/h7-8,15-16,18,21H,1-6,9-14,17H2,(H2,26,27,28,30)/p+1/fC25H35N4O4S/h27-29H/q+1

InChI_3D 1S/C25H34N4O4S/c30-25-27-23-16-19-15-20(7-8-22(19)26-24(23)28-25)33-13-4-14-34(31,32)21-9-11-29(12-10-21)17-18-5-2-1-3-6-18/h7-8,15-16,18,21H,1-6,9-14,17H2,(H2,26,27,28,30)/p+1

AuxInfo 1/1/N:11,12,13,23,14,15,2,1,16,17,18,19,24,25,4,3,22,20,5,8,21,6,7,9,10,26,27,28,29,30,31,32,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s20;;s23;s23;d6s9;s7s10;s9s10;s18s19s22;d10;;;s8s24;s21s25d31d32;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;s27;s28;s29;/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;-12.822,-2.4709,0;-12.1844,-1.7005,0;-12.4791,-3.4103,0;-11.1938,-1.8712,0;-11.4885,-3.581,0;-6.4764,-2.1566,0;-6.1817,-.4468,0;-7.467,-1.9859,0;-7.1723,-.2761,0;-10.8408,-2.8124,0;-5.8388,-1.3862,0;-9.3304,-1.9286,0;-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;-7.82,-1.0447,0;6.0234,.5007,0;-4.8283,.3578,0;-3.8233,-1.3714,0;-.8675,1.5032,0;-4.3258,-.5068,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-13.2543,-2.7222,0;-13.1452,-2.0895,0;-12.6188,-1.453,0;-12.0156,-1.2299,0;-12.4776,-3.9103,0;-12.9713,-3.4981,0;-11.1967,-1.3713,0;-10.7021,-1.7806,0;-11.0555,-3.8311,0;-11.6586,-4.0512,0;-6.0419,-2.4041,0;-6.6451,-2.6273,0;-6.1832,.0532,0;-5.6895,-.359,0;-7.4641,-2.4859,0;-7.9587,-2.0765,0;-7.6053,-.026,0;-7.0022,.1941,0;-10.5187,-3.1948,0;-5.5155,-1.7677,0;-9.5829,-1.497,0;-9.0779,-2.3601,0;-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;-8.1421,-.6623,0;

Duplicates CHEMBL110959_p0_t1;CHEMBL110959_p7_t1;CHEMBL1203024_m2_p0_t1;CHEMBL1203024_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t1.sdf

Formula	C₂₅H₃₅N₄O₄S
MW	487.64
InChIKey	YYMLRHXZIDKTKX-BJZVLSCZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	4
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	0
XLogP3	0
XLogP	3.59
logP	4.8657
PSA	117.73
MR	140.52
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.41317
PM7_Total_Energy_ev	-5639.65221
PM7_Electronic_Energy_ev	-48837.90481
PM7_Dipole_Debye	34.1729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.114
PM7_LUMO_Energy_ev	-3.836
PM7_COSMO_Area_square_ang	502.04
PM7_COSMO_Volue_cubic_ang	574.65
PM7_Electron_Affinity_ev	3.836
PM7_Ionization_Energy_ev	10.114
PM7_Energy_Gap_ev	6.278
PM7_Global_Hardness_ev	3.139
PM7_Global_Softness_ev	0.31857279388340237
PM7_Chemical_Potential_ev	-6.975
PM7_Electronigativity_ev	6.975
PM7_Back_Donation_Energy_ev	-0.78475
PM7_Electrophilicity_ev	7.749382765211851
OPENEYE_Name	7-[3-[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCS(=O)(=O)C4CC[NH+](CC4)CC5CCCCC5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCS(=O)(=O)[C@@H]1CC[N@H+](CC1)CC1CCCCC1
InChI	1/C25H34N4O4S/c30-25-27-23-16-19-15-20(7-8-22(19)26-24(23)28-25)33-13-4-14-34(31,32)21-9-11-29(12-10-21)17-18-5-2-1-3-6-18/h7-8,15-16,18,21H,1-6,9-14,17H2,(H2,26,27,28,30)/p+1/fC25H35N4O4S/h27-29H/q+1
InChI_3D	1S/C25H34N4O4S/c30-25-27-23-16-19-15-20(7-8-22(19)26-24(23)28-25)33-13-4-14-34(31,32)21-9-11-29(12-10-21)17-18-5-2-1-3-6-18/h7-8,15-16,18,21H,1-6,9-14,17H2,(H2,26,27,28,30)/p+1
AuxInfo	1/1/N:11,12,13,23,14,15,2,1,16,17,18,19,24,25,4,3,22,20,5,8,21,6,7,9,10,26,27,28,29,30,31,32,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s20;;s23;s23;d6s9;s7s10;s9s10;s18s19s22;d10;;;s8s24;s21s25d31d32;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;s27;s28;s29;/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;-12.822,-2.4709,0;-12.1844,-1.7005,0;-12.4791,-3.4103,0;-11.1938,-1.8712,0;-11.4885,-3.581,0;-6.4764,-2.1566,0;-6.1817,-.4468,0;-7.467,-1.9859,0;-7.1723,-.2761,0;-10.8408,-2.8124,0;-5.8388,-1.3862,0;-9.3304,-1.9286,0;-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;-7.82,-1.0447,0;6.0234,.5007,0;-4.8283,.3578,0;-3.8233,-1.3714,0;-.8675,1.5032,0;-4.3258,-.5068,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-13.2543,-2.7222,0;-13.1452,-2.0895,0;-12.6188,-1.453,0;-12.0156,-1.2299,0;-12.4776,-3.9103,0;-12.9713,-3.4981,0;-11.1967,-1.3713,0;-10.7021,-1.7806,0;-11.0555,-3.8311,0;-11.6586,-4.0512,0;-6.0419,-2.4041,0;-6.6451,-2.6273,0;-6.1832,.0532,0;-5.6895,-.359,0;-7.4641,-2.4859,0;-7.9587,-2.0765,0;-7.6053,-.026,0;-7.0022,.1941,0;-10.5187,-3.1948,0;-5.5155,-1.7677,0;-9.5829,-1.497,0;-9.0779,-2.3601,0;-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;-8.1421,-.6623,0;
Duplicates	CHEMBL110959_p0_t1;CHEMBL110959_p7_t1;CHEMBL1203024_m2_p0_t1;CHEMBL1203024_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110959_p0_t1.sdf