CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111704_p0_t0 (12778)

Formula C₂₃H₃₃N₅O₄S

MW 475.6

InChIKey RNLHXGYNSKVGGO-FUODBGTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

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 0

XLogP3 0

XLogP 2.52

logP 3.9258

PSA 120.03

MR 138.066

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.62125

PM7_Total_Energy_ev -5557.49478

PM7_Electronic_Energy_ev -47323.47772

PM7_Dipole_Debye 9.92671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev -1.598

PM7_COSMO_Area_square_ang 493.18

PM7_COSMO_Volue_cubic_ang 557.29

PM7_Electron_Affinity_ev 1.598

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -5.315

PM7_Electronigativity_ev 5.315

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.8000033629270917

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)N4CCN(CC4)CC(CC)CC

Canonical_SMILES CCC(CN1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)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)/f/h24,29H

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)

AuxInfo 1/1/N:15,16,17,18,19,2,1,11,12,13,14,21,22,3,7,20,23,4,6,5,8,9,10,26,24,25,27,28,31,29,30,32,33/E:(1,2)(3,4)(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11;s12;;;s15;s16;;;s19;s19;s17s18s20;s8d10;d9s10;s5s9;s11s12s20;s13s14;;;s10;s6s21;s22s28d29d30;s1;s2;s3;s7;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;s26;s31;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;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;-6.0774,2.4932,0;-6.9426,.9895,0;-5.2062,1.9918,0;-6.0715,.4882,0;-9.6723,1.2536,0;-10.4082,3.9846,0;-9.1735,2.1203,0;-9.5415,3.4858,0;-2.5988,-.5094,0;-7.808,2.4883,0;-1.732,-1.0082,0;-3.4655,-.0106,0;-8.6748,2.9871,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-6.9413,1.9895,0;-5.199,.9869,0;-4.831,-.3786,0;-3.8335,1.3549,0;6.0234,-.505,0;-.8653,-1.5069,0;-4.3323,.4881,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-6.4,2.8751,0;-5.7569,2.8769,0;-7.1134,.5196,0;-7.435,1.0766,0;-5.0368,2.4623,0;-4.7134,1.9076,0;-5.751,.1044,0;-6.3931,.1054,0;-9.2389,1.0042,0;-9.9217,.8202,0;-10.1057,1.503,0;-10.6576,3.5513,0;-10.1589,4.418,0;-10.8416,4.234,0;-9.6069,2.3697,0;-8.7402,1.871,0;-9.2921,3.9192,0;-9.7909,3.0525,0;-2.3494,-.076,0;-2.8482,-.9428,0;-7.5586,2.9217,0;-8.0574,2.0549,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-3.2161,.4227,0;-3.7149,-.444,0;-8.4254,3.4204,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111704_p0_t0;CHEMBL1203068_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t0.sdf

Formula	C₂₃H₃₃N₅O₄S
MW	475.6
InChIKey	RNLHXGYNSKVGGO-FUODBGTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
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	0
XLogP3	0
XLogP	2.52
logP	3.9258
PSA	120.03
MR	138.066
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.62125
PM7_Total_Energy_ev	-5557.49478
PM7_Electronic_Energy_ev	-47323.47772
PM7_Dipole_Debye	9.92671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	-1.598
PM7_COSMO_Area_square_ang	493.18
PM7_COSMO_Volue_cubic_ang	557.29
PM7_Electron_Affinity_ev	1.598
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-5.315
PM7_Electronigativity_ev	5.315
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.8000033629270917
OPENEYE_Name	7-[3-[4-(2-ethylbutyl)piperazin-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)N4CCN(CC4)CC(CC)CC
Canonical_SMILES	CCC(CN1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)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)/f/h24,29H
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)
AuxInfo	1/1/N:15,16,17,18,19,2,1,11,12,13,14,21,22,3,7,20,23,4,6,5,8,9,10,26,24,25,27,28,31,29,30,32,33/E:(1,2)(3,4)(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11;s12;;;s15;s16;;;s19;s19;s17s18s20;s8d10;d9s10;s5s9;s11s12s20;s13s14;;;s10;s6s21;s22s28d29d30;s1;s2;s3;s7;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;s26;s31;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;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;-6.0774,2.4932,0;-6.9426,.9895,0;-5.2062,1.9918,0;-6.0715,.4882,0;-9.6723,1.2536,0;-10.4082,3.9846,0;-9.1735,2.1203,0;-9.5415,3.4858,0;-2.5988,-.5094,0;-7.808,2.4883,0;-1.732,-1.0082,0;-3.4655,-.0106,0;-8.6748,2.9871,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-6.9413,1.9895,0;-5.199,.9869,0;-4.831,-.3786,0;-3.8335,1.3549,0;6.0234,-.505,0;-.8653,-1.5069,0;-4.3323,.4881,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-6.4,2.8751,0;-5.7569,2.8769,0;-7.1134,.5196,0;-7.435,1.0766,0;-5.0368,2.4623,0;-4.7134,1.9076,0;-5.751,.1044,0;-6.3931,.1054,0;-9.2389,1.0042,0;-9.9217,.8202,0;-10.1057,1.503,0;-10.6576,3.5513,0;-10.1589,4.418,0;-10.8416,4.234,0;-9.6069,2.3697,0;-8.7402,1.871,0;-9.2921,3.9192,0;-9.7909,3.0525,0;-2.3494,-.076,0;-2.8482,-.9428,0;-7.5586,2.9217,0;-8.0574,2.0549,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-3.2161,.4227,0;-3.7149,-.444,0;-8.4254,3.4204,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111704_p0_t0;CHEMBL1203068_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p0_t0.sdf