CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106489_p0 (6847)

Formula C₂₉H₃₁ClN₆O₃S

MW 579.12

InChIKey QYJMLYXMRRAGFX-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.82

logP 5.81718

PSA 122.76

MR 161.198

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.31044

PM7_Total_Energy_ev -6424.46333

PM7_Electronic_Energy_ev -61909.38672

PM7_Dipole_Debye 6.89398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.381

PM7_LUMO_Energy_ev -1.487

PM7_COSMO_Area_square_ang 561.1

PM7_COSMO_Volue_cubic_ang 676.06

PM7_Electron_Affinity_ev 1.487

PM7_Ionization_Energy_ev 8.381

PM7_Energy_Gap_ev 6.894

PM7_Global_Hardness_ev 3.447

PM7_Global_Softness_ev 0.2901073397156948

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -0.86175

PM7_Electrophilicity_ev 3.5312381781259066

OPENEYE_Name 4-[3-chloro-4-(1,5-dimethylimidazol-2-yl)sulfanyl-anilino]-6-methoxy-7-(3-morpholinopropoxy)quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)Sc4ncc(n4C)C)OC)OCCCN5CCOCC5

Canonical_SMILES COc1cc2c(cc1OCCCN1CCOCC1)ncc(c2Nc1ccc(c(c1)Cl)Sc1ncc(n1C)C)C#N

InChI 1/C29H31ClN6O3S/c1-19-17-33-29(35(19)2)40-27-6-5-21(13-23(27)30)34-28-20(16-31)18-32-24-15-26(25(37-3)14-22(24)28)39-10-4-7-36-8-11-38-12-9-36/h5-6,13-15,17-18H,4,7-12H2,1-3H3,(H,32,34)/f/h34H

InChI_3D 1S/C29H31ClN6O3S/c1-19-17-33-29(35(19)2)40-27-6-5-21(13-23(27)30)34-28-20(16-31)18-32-24-15-26(25(37-3)14-22(24)28)39-10-4-7-36-8-11-38-12-9-36/h5-6,13-15,17-18H,4,7-12H2,1-3H3,(H,32,34)

AuxInfo 1/1/N:24,25,26,27,2,3,28,20,21,29,22,23,6,4,5,1,8,7,18,9,12,10,17,11,14,15,16,13,19,40,30,31,32,35,33,34,37,36,38,39/E:(8,9)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;s1s7;d4;d5s10;s2d6;d9s10;s4;s5d14;s3;s6d16;d8;;;;s20;s21;s18;;;;s27;s27;t1;d7s11;s8d19;s18s19s25;s20s21s28;s12s13;s22s23;s14s26;s15s29;s16s19;s17;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:4.3437,-.5122,0;3.4532,-3.7601,0;4.3143,-4.2687,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;8.0172,-2.5949,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1883,-3.7722,0;5.2013,-2.7672,0;8.5074,-3.4665,0;6.9203,-3.7895,0;-4.3198,-1.5039,0;-5.1917,-.004,0;-5.1888,-2.0091,0;-6.0608,-.5091,0;9.501,-3.5792,0;8.0351,-5.1859,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.2069,-1.017,0;2.6125,1.5125,0;7.0359,-2.7946,0;7.8342,-4.2063,0;-4.3257,-.5039,0;2.5941,-2.2553,0;-6.0637,-1.5143,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0493,-4.2809,0;6.0708,-2.2733,0;3.0185,-4.0071,0;4.31,-4.7687,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;8.2251,-2.1401,0;-3.8278,-1.4147,0;-4.1469,-1.9731,0;-5.5139,.3784,0;-4.8707,.3794,0;-4.8656,-2.3905,0;-5.5076,-2.3943,0;-6.5533,-.5955,0;-6.2323,-.0395,0;9.5573,-3.0824,0;9.4446,-4.0761,0;9.9978,-3.6356,0;8.5249,-5.0855,0;7.5453,-5.2864,0;8.1356,-5.6757,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;

Duplicates CHEMBL106489_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106489_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106489_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106489_p0.sdf

Formula	C₂₉H₃₁ClN₆O₃S
MW	579.12
InChIKey	QYJMLYXMRRAGFX-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.82
logP	5.81718
PSA	122.76
MR	161.198
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.31044
PM7_Total_Energy_ev	-6424.46333
PM7_Electronic_Energy_ev	-61909.38672
PM7_Dipole_Debye	6.89398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.381
PM7_LUMO_Energy_ev	-1.487
PM7_COSMO_Area_square_ang	561.1
PM7_COSMO_Volue_cubic_ang	676.06
PM7_Electron_Affinity_ev	1.487
PM7_Ionization_Energy_ev	8.381
PM7_Energy_Gap_ev	6.894
PM7_Global_Hardness_ev	3.447
PM7_Global_Softness_ev	0.2901073397156948
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-0.86175
PM7_Electrophilicity_ev	3.5312381781259066
OPENEYE_Name	4-[3-chloro-4-(1,5-dimethylimidazol-2-yl)sulfanyl-anilino]-6-methoxy-7-(3-morpholinopropoxy)quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)Sc4ncc(n4C)C)OC)OCCCN5CCOCC5
Canonical_SMILES	COc1cc2c(cc1OCCCN1CCOCC1)ncc(c2Nc1ccc(c(c1)Cl)Sc1ncc(n1C)C)C#N
InChI	1/C29H31ClN6O3S/c1-19-17-33-29(35(19)2)40-27-6-5-21(13-23(27)30)34-28-20(16-31)18-32-24-15-26(25(37-3)14-22(24)28)39-10-4-7-36-8-11-38-12-9-36/h5-6,13-15,17-18H,4,7-12H2,1-3H3,(H,32,34)/f/h34H
InChI_3D	1S/C29H31ClN6O3S/c1-19-17-33-29(35(19)2)40-27-6-5-21(13-23(27)30)34-28-20(16-31)18-32-24-15-26(25(37-3)14-22(24)28)39-10-4-7-36-8-11-38-12-9-36/h5-6,13-15,17-18H,4,7-12H2,1-3H3,(H,32,34)
AuxInfo	1/1/N:24,25,26,27,2,3,28,20,21,29,22,23,6,4,5,1,8,7,18,9,12,10,17,11,14,15,16,13,19,40,30,31,32,35,33,34,37,36,38,39/E:(8,9)(11,12)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;s1s7;d4;d5s10;s2d6;d9s10;s4;s5d14;s3;s6d16;d8;;;;s20;s21;s18;;;;s27;s27;t1;d7s11;s8d19;s18s19s25;s20s21s28;s12s13;s22s23;s14s26;s15s29;s16s19;s17;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s35;/rC:4.3437,-.5122,0;3.4532,-3.7601,0;4.3143,-4.2687,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;8.0172,-2.5949,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;;0,1.0089,0;5.1883,-3.7722,0;5.2013,-2.7672,0;8.5074,-3.4665,0;6.9203,-3.7895,0;-4.3198,-1.5039,0;-5.1917,-.004,0;-5.1888,-2.0091,0;-6.0608,-.5091,0;9.501,-3.5792,0;8.0351,-5.1859,0;-.8638,-1.5013,0;-2.5966,.5012,0;-3.4611,-.0014,0;-1.732,1.0038,0;5.2069,-1.017,0;2.6125,1.5125,0;7.0359,-2.7946,0;7.8342,-4.2063,0;-4.3257,-.5039,0;2.5941,-2.2553,0;-6.0637,-1.5143,0;-.8653,-.5013,0;-.8675,1.5063,0;6.0493,-4.2809,0;6.0708,-2.2733,0;3.0185,-4.0071,0;4.31,-4.7687,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;8.2251,-2.1401,0;-3.8278,-1.4147,0;-4.1469,-1.9731,0;-5.5139,.3784,0;-4.8707,.3794,0;-4.8656,-2.3905,0;-5.5076,-2.3943,0;-6.5533,-.5955,0;-6.2323,-.0395,0;9.5573,-3.0824,0;9.4446,-4.0761,0;9.9978,-3.6356,0;8.5249,-5.0855,0;7.5453,-5.2864,0;8.1356,-5.6757,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-2.8479,.9335,0;-2.3453,.0689,0;-3.2098,-.4336,0;-3.7124,.4309,0;-1.9833,1.436,0;-1.4808,.5715,0;2.1597,-2.5029,0;
Duplicates	CHEMBL106489_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106489_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106489_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106489_p0.sdf