CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105220_p0 (5413)

Formula C₂₈H₂₉BrN₆O₃S

MW 609.54

InChIKey PIJBNYBVOJKCCA-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 72

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 3.77

logP 5.61788

PSA 122.76

MR 158.922

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.84938

PM7_Total_Energy_ev -6229.5814

PM7_Electronic_Energy_ev -65038.63924

PM7_Dipole_Debye 7.33352

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 490.43

PM7_COSMO_Volue_cubic_ang 684.64

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 7.098

PM7_Global_Hardness_ev 3.549

PM7_Global_Softness_ev 0.2817695125387433

PM7_Chemical_Potential_ev -5.16

PM7_Electronigativity_ev 5.16

PM7_Back_Donation_Energy_ev -0.88725

PM7_Electrophilicity_ev 3.751141166525782

OPENEYE_Name 4-[3-bromo-4-(1-methylimidazol-2-yl)sulfanyl-anilino]-6-methoxy-7-(3-morpholinopropoxy)quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Br)Sc4nccn4C)OC)OCCCN5CCOCC5

Canonical_SMILES COc1cc2c(cc1OCCCN1CCOCC1)ncc(c2Nc1ccc(c(c1)Br)Sc1nccn1C)C#N

InChI 1/C28H29BrN6O3S/c1-34-8-6-31-28(34)39-26-5-4-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)38-11-3-7-35-9-12-37-13-10-35/h4-6,8,14-16,18H,3,7,9-13H2,1-2H3,(H,32,33)/f/h33H

InChI_3D 1S/C28H29BrN6O3S/c1-34-8-6-31-28(34)39-26-5-4-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)38-11-3-7-35-9-12-37-13-10-35/h4-6,8,14-16,18H,3,7,9-13H2,1-2H3,(H,32,33)

AuxInfo 1/1/N:24,25,26,2,3,7,27,9,20,21,28,22,23,6,4,5,1,8,10,13,11,18,12,15,16,17,14,19,39,29,31,30,34,32,33,36,35,37,38/E:(9,10)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;d7;s1s8;d4;d5s11;s2d6;d10s11;s4;s5d15;s3;s6d17;;;;s20;s21;;;;s26;s26;t1;d8s12;s7d19;s9s19s24;s20s21s27;s13s14;s22s23;s15s25;s16s28;s17s19;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s34;/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;5.5224,-6.818,0;3.4848,1.0014,0;6.5224,-6.8267,0;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;6.0393,-5.2808,0;-4.3198,-1.5039,0;-5.1917,-.004,0;-5.1888,-2.0091,0;-6.0608,-.5091,0;7.8004,-5.5833,0;-.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;5.2237,-5.8622,0;6.8455,-5.8801,0;-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;5.2245,-7.2196,0;3.9191,1.2491,0;6.8115,-7.2346,0;-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;7.9488,-6.0607,0;7.652,-5.1058,0;8.2779,-5.4349,0;-.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 CHEMBL105220_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105220_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105220_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105220_p0.sdf

Formula	C₂₈H₂₉BrN₆O₃S
MW	609.54
InChIKey	PIJBNYBVOJKCCA-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	72
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	3.77
logP	5.61788
PSA	122.76
MR	158.922
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.84938
PM7_Total_Energy_ev	-6229.5814
PM7_Electronic_Energy_ev	-65038.63924
PM7_Dipole_Debye	7.33352
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	490.43
PM7_COSMO_Volue_cubic_ang	684.64
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	7.098
PM7_Global_Hardness_ev	3.549
PM7_Global_Softness_ev	0.2817695125387433
PM7_Chemical_Potential_ev	-5.16
PM7_Electronigativity_ev	5.16
PM7_Back_Donation_Energy_ev	-0.88725
PM7_Electrophilicity_ev	3.751141166525782
OPENEYE_Name	4-[3-bromo-4-(1-methylimidazol-2-yl)sulfanyl-anilino]-6-methoxy-7-(3-morpholinopropoxy)quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Br)Sc4nccn4C)OC)OCCCN5CCOCC5
Canonical_SMILES	COc1cc2c(cc1OCCCN1CCOCC1)ncc(c2Nc1ccc(c(c1)Br)Sc1nccn1C)C#N
InChI	1/C28H29BrN6O3S/c1-34-8-6-31-28(34)39-26-5-4-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)38-11-3-7-35-9-12-37-13-10-35/h4-6,8,14-16,18H,3,7,9-13H2,1-2H3,(H,32,33)/f/h33H
InChI_3D	1S/C28H29BrN6O3S/c1-34-8-6-31-28(34)39-26-5-4-20(14-22(26)29)33-27-19(17-30)18-32-23-16-25(24(36-2)15-21(23)27)38-11-3-7-35-9-12-37-13-10-35/h4-6,8,14-16,18H,3,7,9-13H2,1-2H3,(H,32,33)
AuxInfo	1/1/N:24,25,26,2,3,7,27,9,20,21,28,22,23,6,4,5,1,8,10,13,11,18,12,15,16,17,14,19,39,29,31,30,34,32,33,36,35,37,38/E:(9,10)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSBrHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;d7;s1s8;d4;d5s11;s2d6;d10s11;s4;s5d15;s3;s6d17;;;;s20;s21;;;;s26;s26;t1;d8s12;s7d19;s9s19s24;s20s21s27;s13s14;s22s23;s15s25;s16s28;s17s19;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s34;/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;5.5224,-6.818,0;3.4848,1.0014,0;6.5224,-6.8267,0;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;6.0393,-5.2808,0;-4.3198,-1.5039,0;-5.1917,-.004,0;-5.1888,-2.0091,0;-6.0608,-.5091,0;7.8004,-5.5833,0;-.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;5.2237,-5.8622,0;6.8455,-5.8801,0;-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;5.2245,-7.2196,0;3.9191,1.2491,0;6.8115,-7.2346,0;-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;7.9488,-6.0607,0;7.652,-5.1058,0;8.2779,-5.4349,0;-.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	CHEMBL105220_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105220_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105220_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105220_p0.sdf