CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102786_p7 (2902)

Formula C₂₇H₂₇ClN₅O₃S₂

MW 569.12

InChIKey OWXBYSRVRRDSOB-UEMOTSJBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.34

logP 6.44598

PSA 147.27

MR 155.819

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.53488

PM7_Total_Energy_ev -6109.0909

PM7_Electronic_Energy_ev -62891.01518

PM7_Dipole_Debye 17.77934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.624

PM7_LUMO_Energy_ev -4.057

PM7_COSMO_Area_square_ang 467.06

PM7_COSMO_Volue_cubic_ang 673.28

PM7_Electron_Affinity_ev 4.057

PM7_Ionization_Energy_ev 10.624

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -7.3405

PM7_Electronigativity_ev 7.3405

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 8.205107393025735

OPENEYE_Name 4-(3-chloro-4-thiazol-2-ylsulfanyl-anilino)-6-methoxy-7-(3-morpholin-4-ium-4-ylpropoxy)quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)Sc4nccs4)OC)OCCC[NH+]5CCOCC5

Canonical_SMILES COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(c2Nc1ccc(c(c1)Cl)Sc1nccs1)C#N

InChI 1/C27H26ClN5O3S2/c1-34-23-14-20-22(15-24(23)36-9-2-6-33-7-10-35-11-8-33)31-17-18(16-29)26(20)32-19-3-4-25(21(28)13-19)38-27-30-5-12-37-27/h3-5,12-15,17H,2,6-11H2,1H3,(H,31,32)/p+1/fC27H27ClN5O3S2/h32-33H/q+1

InChI_3D 1S/C27H26ClN5O3S2/c1-34-23-14-20-22(15-24(23)36-9-2-6-33-7-10-35-11-8-33)31-17-18(16-29)26(20)32-19-3-4-25(21(28)13-19)38-27-30-5-12-37-27/h3-5,12-15,17H,2,6-11H2,1H3,(H,31,32)/p+1

AuxInfo 1/1/N:24,25,2,3,7,26,20,21,27,22,23,9,6,4,5,1,8,10,13,11,18,12,15,16,17,14,19,38,28,30,29,32,31,34,33,35,36,37/E:(7,8)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;d7;s1s8;d4;d5s11;s2d6;d10s11;s4;s5d15;s3;s6d17;;;;s20;s21;;;s25;s25;t1;d8s12;s7d19;s20s21s26;s13s14;s22s23;s15s24;s16s27;s9s19;s17s19;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s31;/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;-5.6116,-1.6513,0;-5.3171,.0585,0;-6.6022,-1.4806,0;-6.3077,.2292,0;-.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;-4.9741,-.8808,0;2.5941,-2.2553,0;-6.9553,-.5395,0;-.8653,-.5013,0;-.8675,1.5063,0;6.8455,-5.8801,0;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;-5.1772,-1.8987,0;-5.7803,-2.122,0;-5.3185,.5585,0;-4.8248,.1463,0;-6.5993,-1.9806,0;-7.0939,-1.5713,0;-6.7407,.4792,0;-6.1376,.6994,0;-.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;-4.6508,-1.2623,0;

Duplicates CHEMBL102786_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102786_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102786_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102786_p7.sdf

Formula	C₂₇H₂₇ClN₅O₃S₂
MW	569.12
InChIKey	OWXBYSRVRRDSOB-UEMOTSJBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.34
logP	6.44598
PSA	147.27
MR	155.819
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.53488
PM7_Total_Energy_ev	-6109.0909
PM7_Electronic_Energy_ev	-62891.01518
PM7_Dipole_Debye	17.77934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.624
PM7_LUMO_Energy_ev	-4.057
PM7_COSMO_Area_square_ang	467.06
PM7_COSMO_Volue_cubic_ang	673.28
PM7_Electron_Affinity_ev	4.057
PM7_Ionization_Energy_ev	10.624
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-7.3405
PM7_Electronigativity_ev	7.3405
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	8.205107393025735
OPENEYE_Name	4-(3-chloro-4-thiazol-2-ylsulfanyl-anilino)-6-methoxy-7-(3-morpholin-4-ium-4-ylpropoxy)quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3ccc(c(c3)Cl)Sc4nccs4)OC)OCCC[NH+]5CCOCC5
Canonical_SMILES	COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncc(c2Nc1ccc(c(c1)Cl)Sc1nccs1)C#N
InChI	1/C27H26ClN5O3S2/c1-34-23-14-20-22(15-24(23)36-9-2-6-33-7-10-35-11-8-33)31-17-18(16-29)26(20)32-19-3-4-25(21(28)13-19)38-27-30-5-12-37-27/h3-5,12-15,17H,2,6-11H2,1H3,(H,31,32)/p+1/fC27H27ClN5O3S2/h32-33H/q+1
InChI_3D	1S/C27H26ClN5O3S2/c1-34-23-14-20-22(15-24(23)36-9-2-6-33-7-10-35-11-8-33)31-17-18(16-29)26(20)32-19-3-4-25(21(28)13-19)38-27-30-5-12-37-27/h3-5,12-15,17H,2,6-11H2,1H3,(H,31,32)/p+1
AuxInfo	1/1/N:24,25,2,3,7,26,20,21,27,22,23,9,6,4,5,1,8,10,13,11,18,12,15,16,17,14,19,38,28,30,29,32,31,34,33,35,36,37/E:(7,8)(10,11)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;;d7;s1s8;d4;d5s11;s2d6;d10s11;s4;s5d15;s3;s6d17;;;;s20;s21;;;s25;s25;t1;d8s12;s7d19;s20s21s26;s13s14;s22s23;s15s24;s16s27;s9s19;s17s19;s18;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s32;s31;/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;-5.6116,-1.6513,0;-5.3171,.0585,0;-6.6022,-1.4806,0;-6.3077,.2292,0;-.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;-4.9741,-.8808,0;2.5941,-2.2553,0;-6.9553,-.5395,0;-.8653,-.5013,0;-.8675,1.5063,0;6.8455,-5.8801,0;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;-5.1772,-1.8987,0;-5.7803,-2.122,0;-5.3185,.5585,0;-4.8248,.1463,0;-6.5993,-1.9806,0;-7.0939,-1.5713,0;-6.7407,.4792,0;-6.1376,.6994,0;-.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;-4.6508,-1.2623,0;
Duplicates	CHEMBL102786_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102786_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102786_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102786_p7.sdf