CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111700_p0_t0 (12772)

Formula C₂₄H₃₃N₅O₄S

MW 487.62

InChIKey FPLICEBMVDOYMA-ZQHJYTJGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 9

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 2.64

logP 4.0699

PSA 120.03

MR 140.759

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.52542

PM7_Total_Energy_ev -5680.4497

PM7_Electronic_Energy_ev -50339.73301

PM7_Dipole_Debye 4.47567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.655

PM7_COSMO_Area_square_ang 497.11

PM7_COSMO_Volue_cubic_ang 566.03

PM7_Electron_Affinity_ev 1.655

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 3.871740789651903

OPENEYE_Name 7-[3-[4-(cyclohexylmethyl)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)CC5CCCCC5

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CCN(CC1)CC1CCCCC1

InChI 1/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/f/h25,30H

InChI_3D 1S/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)

AuxInfo 1/1/N:11,12,13,22,14,15,2,1,16,17,18,19,23,24,3,7,21,20,4,6,5,8,9,10,27,25,26,28,29,32,30,31,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;s8d10;d9s10;s5s9;s16s17s21;s18s19;;;s10;s6s23;s24s29d30d31;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s32;/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;-2.1446,-12.8065,0;-2.4888,-11.8676,0;-1.1603,-12.9835,0;-1.8422,-11.0979,0;-.5138,-12.2138,0;-1.7235,-8.0208,0;.0113,-8.0183,0;-1.7249,-7.0157,0;.0099,-7.0132,0;-.8515,-11.2671,0;-.8539,-9.5171,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;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;-2.1453,-13.3065,0;-2.6369,-12.8935,0;-2.9215,-12.1182,0;-2.8104,-11.4847,0;-.7277,-13.2342,0;-1.3325,-13.4529,0;-2.2756,-10.8485,0;-1.6728,-10.6275,0;-.0796,-11.9658,0;-.1933,-12.5977,0;-1.8929,-8.4912,0;-2.2161,-7.9351,0;.5037,-7.9312,0;.1821,-8.4882,0;-2.217,-7.1041,0;-1.8984,-6.5467,0;.1821,-6.5438,0;.5023,-7.1003,0;-.3588,-11.1815,0;-1.3539,-9.5178,0;-.3539,-9.5164,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111700_p0_t0;CHEMBL1203069_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t0.sdf

Formula	C₂₄H₃₃N₅O₄S
MW	487.62
InChIKey	FPLICEBMVDOYMA-ZQHJYTJGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	9
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	2.64
logP	4.0699
PSA	120.03
MR	140.759
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.52542
PM7_Total_Energy_ev	-5680.4497
PM7_Electronic_Energy_ev	-50339.73301
PM7_Dipole_Debye	4.47567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.655
PM7_COSMO_Area_square_ang	497.11
PM7_COSMO_Volue_cubic_ang	566.03
PM7_Electron_Affinity_ev	1.655
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	3.871740789651903
OPENEYE_Name	7-[3-[4-(cyclohexylmethyl)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)CC5CCCCC5
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)N1CCN(CC1)CC1CCCCC1
InChI	1/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)/f/h25,30H
InChI_3D	1S/C24H33N5O4S/c30-24-26-22-16-19-15-20(7-8-21(19)25-23(22)27-24)33-13-4-14-34(31,32)29-11-9-28(10-12-29)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H2,25,26,27,30)
AuxInfo	1/1/N:11,12,13,22,14,15,2,1,16,17,18,19,23,24,3,7,21,20,4,6,5,8,9,10,27,25,26,28,29,32,30,31,33,34/E:(2,3)(5,6)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s20;;s22;s22;s8d10;d9s10;s5s9;s16s17s21;s18s19;;;s10;s6s23;s24s29d30d31;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s32;/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;-2.1446,-12.8065,0;-2.4888,-11.8676,0;-1.1603,-12.9835,0;-1.8422,-11.0979,0;-.5138,-12.2138,0;-1.7235,-8.0208,0;.0113,-8.0183,0;-1.7249,-7.0157,0;.0099,-7.0132,0;-.8515,-11.2671,0;-.8539,-9.5171,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;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;-2.1453,-13.3065,0;-2.6369,-12.8935,0;-2.9215,-12.1182,0;-2.8104,-11.4847,0;-.7277,-13.2342,0;-1.3325,-13.4529,0;-2.2756,-10.8485,0;-1.6728,-10.6275,0;-.0796,-11.9658,0;-.1933,-12.5977,0;-1.8929,-8.4912,0;-2.2161,-7.9351,0;.5037,-7.9312,0;.1821,-8.4882,0;-2.217,-7.1041,0;-1.8984,-6.5467,0;.1821,-6.5438,0;.5023,-7.1003,0;-.3588,-11.1815,0;-1.3539,-9.5178,0;-.3539,-9.5164,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111700_p0_t0;CHEMBL1203069_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111700_p0_t0.sdf