CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111704_p0_t1 (12779)

Formula C₂₃H₃₄N₅O₄S

MW 476.61

InChIKey RNLHXGYNSKVGGO-VVWJYPPPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 2.67

logP 3.7277

PSA 120.97

MR 139.831

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.87009

PM7_Total_Energy_ev -5566.24232

PM7_Electronic_Energy_ev -47647.5353

PM7_Dipole_Debye 33.9385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev -3.949

PM7_COSMO_Area_square_ang 494.54

PM7_COSMO_Volue_cubic_ang 566.42

PM7_Electron_Affinity_ev 3.949

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 6.206

PM7_Global_Hardness_ev 3.103

PM7_Global_Softness_ev 0.3222687721559781

PM7_Chemical_Potential_ev -7.052

PM7_Electronigativity_ev 7.052

PM7_Back_Donation_Energy_ev -0.77575

PM7_Electrophilicity_ev 8.013326458266194

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCS(=O)(=O)N4CC[NH+](CC4)CC(CC)CC

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

InChI 1/C23H33N5O4S/c1-3-17(4-2)16-27-8-10-28(11-9-27)33(30,31)13-5-12-32-19-6-7-20-18(14-19)15-21-22(24-20)26-23(29)25-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H2,24,25,26,29)/p+1/fC23H34N5O4S/h25-27H/q+1

InChI_3D 1S/C23H33N5O4S/c1-3-17(4-2)16-27-8-10-28(11-9-27)33(30,31)13-5-12-32-19-6-7-20-18(14-19)15-21-22(24-20)26-23(29)25-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H2,24,25,26,29)/p+1

AuxInfo 1/1/N:15,16,17,18,19,2,1,13,14,11,12,21,22,4,3,20,23,5,8,6,7,9,10,24,25,26,28,27,29,30,31,32,33/E:(1,2)(3,4)(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s11;s12;;;s15;s16;;;s19;s19;s17s18s20;d6s9;s7s10;s9s10;s11s12;s13s14s20;d10;;;s8s21;s22s27d30d31;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s28;/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;-5.8331,-2.3862,0;-6.7049,-.8863,0;-6.7021,-2.8912,0;-7.5738,-1.3914,0;-10.3875,-4.31,0;-9.1798,-6.8676,0;-9.4462,-4.6475,0;-8.8423,-5.9263,0;-2.5966,.4982,0;-8.1674,-4.0437,0;-1.732,1.0007,0;-3.4612,-.0043,0;-8.5048,-4.985,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.8388,-1.3862,0;-7.5767,-2.3963,0;6.0234,.5007,0;-3.8233,-1.3714,0;-4.8283,.3578,0;-.8675,1.5032,0;-4.3258,-.5068,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-5.3411,-2.297,0;-5.6603,-2.8554,0;-7.027,-.5039,0;-6.3839,-.503,0;-6.3789,-3.2727,0;-7.0209,-3.2764,0;-8.0663,-1.4777,0;-7.7453,-.9217,0;-10.2188,-3.8393,0;-10.5562,-4.7807,0;-10.8582,-4.1413,0;-9.6505,-6.6989,0;-8.7092,-7.0364,0;-9.3486,-7.3383,0;-9.6149,-5.1182,0;-9.2774,-4.1768,0;-8.3717,-6.0951,0;-9.313,-5.7576,0;-2.3454,.0659,0;-2.8479,.9305,0;-8.638,-3.8749,0;-7.6967,-4.2124,0;-1.4808,.5684,0;-1.9833,1.433,0;-3.2099,-.4366,0;-3.7124,.428,0;-8.0342,-5.1537,0;4.586,1.792,0;4.585,-.7898,0;-8.0692,-2.31,0;

Duplicates CHEMBL111704_p0_t1;CHEMBL111704_p7_t1;CHEMBL1203068_m2_p0_t1;CHEMBL1203068_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t1.sdf

Formula	C₂₃H₃₄N₅O₄S
MW	476.61
InChIKey	RNLHXGYNSKVGGO-VVWJYPPPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	2.67
logP	3.7277
PSA	120.97
MR	139.831
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.87009
PM7_Total_Energy_ev	-5566.24232
PM7_Electronic_Energy_ev	-47647.5353
PM7_Dipole_Debye	33.9385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	-3.949
PM7_COSMO_Area_square_ang	494.54
PM7_COSMO_Volue_cubic_ang	566.42
PM7_Electron_Affinity_ev	3.949
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	6.206
PM7_Global_Hardness_ev	3.103
PM7_Global_Softness_ev	0.3222687721559781
PM7_Chemical_Potential_ev	-7.052
PM7_Electronigativity_ev	7.052
PM7_Back_Donation_Energy_ev	-0.77575
PM7_Electrophilicity_ev	8.013326458266194
OPENEYE_Name	7-[3-[4-(2-ethylbutyl)piperazin-4-ium-1-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCS(=O)(=O)N4CC[NH+](CC4)CC(CC)CC
Canonical_SMILES	CCC(C[NH+]1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CC
InChI	1/C23H33N5O4S/c1-3-17(4-2)16-27-8-10-28(11-9-27)33(30,31)13-5-12-32-19-6-7-20-18(14-19)15-21-22(24-20)26-23(29)25-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H2,24,25,26,29)/p+1/fC23H34N5O4S/h25-27H/q+1
InChI_3D	1S/C23H33N5O4S/c1-3-17(4-2)16-27-8-10-28(11-9-27)33(30,31)13-5-12-32-19-6-7-20-18(14-19)15-21-22(24-20)26-23(29)25-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H2,24,25,26,29)/p+1
AuxInfo	1/1/N:15,16,17,18,19,2,1,13,14,11,12,21,22,4,3,20,23,5,8,6,7,9,10,24,25,26,28,27,29,30,31,32,33/E:(1,2)(3,4)(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s11;s12;;;s15;s16;;;s19;s19;s17s18s20;d6s9;s7s10;s9s10;s11s12;s13s14s20;d10;;;s8s21;s22s27d30d31;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s26;s28;/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;-5.8331,-2.3862,0;-6.7049,-.8863,0;-6.7021,-2.8912,0;-7.5738,-1.3914,0;-10.3875,-4.31,0;-9.1798,-6.8676,0;-9.4462,-4.6475,0;-8.8423,-5.9263,0;-2.5966,.4982,0;-8.1674,-4.0437,0;-1.732,1.0007,0;-3.4612,-.0043,0;-8.5048,-4.985,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.8388,-1.3862,0;-7.5767,-2.3963,0;6.0234,.5007,0;-3.8233,-1.3714,0;-4.8283,.3578,0;-.8675,1.5032,0;-4.3258,-.5068,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-5.3411,-2.297,0;-5.6603,-2.8554,0;-7.027,-.5039,0;-6.3839,-.503,0;-6.3789,-3.2727,0;-7.0209,-3.2764,0;-8.0663,-1.4777,0;-7.7453,-.9217,0;-10.2188,-3.8393,0;-10.5562,-4.7807,0;-10.8582,-4.1413,0;-9.6505,-6.6989,0;-8.7092,-7.0364,0;-9.3486,-7.3383,0;-9.6149,-5.1182,0;-9.2774,-4.1768,0;-8.3717,-6.0951,0;-9.313,-5.7576,0;-2.3454,.0659,0;-2.8479,.9305,0;-8.638,-3.8749,0;-7.6967,-4.2124,0;-1.4808,.5684,0;-1.9833,1.433,0;-3.2099,-.4366,0;-3.7124,.428,0;-8.0342,-5.1537,0;4.586,1.792,0;4.585,-.7898,0;-8.0692,-2.31,0;
Duplicates	CHEMBL111704_p0_t1;CHEMBL111704_p7_t1;CHEMBL1203068_m2_p0_t1;CHEMBL1203068_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t1.sdf