CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111704_p7_t0 (12780)

Formula C₂₃H₃₄N₅O₄S

MW 476.61

InChIKey RNLHXGYNSKVGGO-YXDDZLPUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 4.14

PSA 121.23

MR 139.028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.90423

PM7_Total_Energy_ev -5564.6778

PM7_Electronic_Energy_ev -47608.34996

PM7_Dipole_Debye 36.88373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.342

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 494.85

PM7_COSMO_Volue_cubic_ang 562.07

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 10.342

PM7_Energy_Gap_ev 6.357

PM7_Global_Hardness_ev 3.1785

PM7_Global_Softness_ev 0.3146138115463269

PM7_Chemical_Potential_ev -7.1635

PM7_Electronigativity_ev 7.1635

PM7_Back_Donation_Energy_ev -0.794625

PM7_Electrophilicity_ev 8.072319057731635

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)N4CC[NH+](CC4)CC(CC)CC

Canonical_SMILES CCC(C[NH+]1CCN(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)/p+1/fC23H34N5O4S/h24,27,29H/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:15,16,17,18,19,2,1,11,12,13,14,21,22,3,7,20,23,4,6,5,8,9,10,26,24,25,27,28,31,29,30,32,33/E:(1,2)(3,4)(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;-.6084,-11.9085,0;2.21,-12.1456,0;.1555,-11.2632,0;1.5647,-11.3817,0;-.8625,-3.5069,0;.274,-9.8539,0;-.8639,-2.5069,0;-.8611,-4.5069,0;.9193,-10.6178,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;-.2858,-12.2905,0;-.9311,-11.5266,0;-.9904,-12.2312,0;1.8281,-12.4683,0;2.592,-11.8229,0;2.5327,-12.5275,0;.4781,-11.6451,0;-.1672,-10.8812,0;1.9466,-11.059,0;1.1828,-11.7044,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-.1079,-10.1766,0;.6559,-9.5313,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;1.3013,-10.2951,0;2.6005,1.0067,0;6.2735,-.0721,0;-1.1769,-8.9,0;

Duplicates CHEMBL111704_p7_t0;CHEMBL1203068_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p7_t0.sdf

Formula	C₂₃H₃₄N₅O₄S
MW	476.61
InChIKey	RNLHXGYNSKVGGO-YXDDZLPUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	4.14
PSA	121.23
MR	139.028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.90423
PM7_Total_Energy_ev	-5564.6778
PM7_Electronic_Energy_ev	-47608.34996
PM7_Dipole_Debye	36.88373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.342
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	494.85
PM7_COSMO_Volue_cubic_ang	562.07
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	10.342
PM7_Energy_Gap_ev	6.357
PM7_Global_Hardness_ev	3.1785
PM7_Global_Softness_ev	0.3146138115463269
PM7_Chemical_Potential_ev	-7.1635
PM7_Electronigativity_ev	7.1635
PM7_Back_Donation_Energy_ev	-0.794625
PM7_Electrophilicity_ev	8.072319057731635
OPENEYE_Name	7-[3-[4-(2-ethylbutyl)piperazin-4-ium-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)N4CC[NH+](CC4)CC(CC)CC
Canonical_SMILES	CCC(C[NH+]1CCN(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)/p+1/fC23H34N5O4S/h24,27,29H/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:15,16,17,18,19,2,1,11,12,13,14,21,22,3,7,20,23,4,6,5,8,9,10,26,24,25,27,28,31,29,30,32,33/E:(1,2)(3,4)(8,9)(10,11)(30,31)/F:m/E:m/CRV:33.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/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;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;-.6084,-11.9085,0;2.21,-12.1456,0;.1555,-11.2632,0;1.5647,-11.3817,0;-.8625,-3.5069,0;.274,-9.8539,0;-.8639,-2.5069,0;-.8611,-4.5069,0;.9193,-10.6178,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;-.2858,-12.2905,0;-.9311,-11.5266,0;-.9904,-12.2312,0;1.8281,-12.4683,0;2.592,-11.8229,0;2.5327,-12.5275,0;.4781,-11.6451,0;-.1672,-10.8812,0;1.9466,-11.059,0;1.1828,-11.7044,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-.1079,-10.1766,0;.6559,-9.5313,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;1.3013,-10.2951,0;2.6005,1.0067,0;6.2735,-.0721,0;-1.1769,-8.9,0;
Duplicates	CHEMBL111704_p7_t0;CHEMBL1203068_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111704_p7_t0.sdf