CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193288 (2535773)

Formula C₂₈H₂₇ClN₆O₅S

MW 595.07

InChIKey QTFZXOHMUAZHNR-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.04

logP 2.8025

PSA 182.89

MR 153.495

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.95348

PM7_Total_Energy_ev -6836.73428

PM7_Electronic_Energy_ev -72619.64957

PM7_Dipole_Debye 3.38306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 482.15

PM7_COSMO_Volue_cubic_ang 677.55

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.182

PM7_Global_Hardness_ev 3.591

PM7_Global_Softness_ev 0.278473962684489

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -0.89775

PM7_Electrophilicity_ev 3.1614069896964634

OPENEYE_Name (1~{S},2~{R},3~{S},4~{R},5~{S})-4-[2-[2-(5-chloro-2-thienyl)ethynyl]-6-[2-(3-hydroxy-4-methoxy-phenyl)ethylamino]purin-9-yl]-2,3-dihydroxy-~{N}-methyl-bicyclo[3.1.0]hexane-1-carboxamide

SMILES C(#Cc1nc2c(c(n1)NCCc3ccc(c(c3)O)OC)ncn2C4C5CC5(C(C4O)O)C(=O)NC)c6ccc(s6)Cl

Canonical_SMILES CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccc(s1)Cl)nc2NCCc1ccc(c(c1)O)OC

InChI 1/C28H27ClN6O5S/c1-30-27(39)28-12-16(28)22(23(37)24(28)38)35-13-32-21-25(31-10-9-14-3-6-18(40-2)17(36)11-14)33-20(34-26(21)35)8-5-15-4-7-19(29)41-15/h3-4,6-7,11,13,16,22-24,36-38H,9-10,12H2,1-2H3,(H,30,39)(H,31,33,34)/f/h30-31H

InChI_3D 1S/C28H27ClN6O5S/c1-30-27(39)28-12-16(28)22(23(37)24(28)38)35-13-32-21-25(31-10-9-14-3-6-18(40-2)17(36)11-14)33-20(34-26(21)35)8-5-15-4-7-19(29)41-15/h3-4,6-7,11,13,16,22-24,36-38H,9-10,12H2,1-2H3,(H,30,39)(H,31,33,34)/t16-,22-,23+,24+,28+/m1/s1

AuxInfo 1/1/N:25,26,4,3,1,5,6,2,27,28,7,19,8,11,9,20,14,13,17,10,12,21,22,23,16,15,18,24,41,34,33,29,31,30,32,36,37,38,35,39,40/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;;s1d3;s2;s4d7;;s5;s7d13;d12;s12;d6;;;s19;s20;s21;s22;s18s19s20s23;;;s11;s27;d8s12;d10s15;s10d16;s8s15s21;s16s28;s18s25;d18;s14;s22;s23;s13s26;s9s17;s17;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s36;s37;s38;/rC:-2.5986,-2.5161,0;-1.7333,-2.0149,0;-4.3768,-2.6091,0;-2.5995,3.5,0;-3.4634,4.0038,0;-5.0462,-3.3541,0;-3.4693,1.9987,0;2.4178,-1.0115,0;-3.464,-3.0173,0;-.868,-1.5137,0;-2.5981,2.5,0;.868,-.5079,0;-4.3347,3.5025,0;-4.342,2.4974,0;.868,-1.515,0;;-4.5466,-4.2222,0;5.5478,-4.539,0;4.2583,-2.8761,0;3.28,-3.084,0;2.3665,-3.4907,0;2.4709,-4.4853,0;3.4491,-4.6931,0;3.9491,-3.8271,0;6.5657,-5.9404,0;-5.1941,5.0063,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;5.6522,-5.5336,0;6.3568,-3.9513,0;-5.2088,1.9986,0;.7209,-4.4852,0;2.9084,-6.3575,0;-5.1985,4.0063,0;-3.5641,-4.0127,0;-4.9537,-5.1355,0;-4.4806,-2.12,0;-2.1662,3.7494,0;-3.4619,4.5038,0;-5.5434,-3.3017,0;-3.4686,1.4987,0;2.9178,-1.0115,0;4.2409,-2.3764,0;4.7534,-2.9457,0;3.1255,-2.6084,0;1.8774,-3.5946,0;2.4187,-4.9825,0;3.9059,-4.8965,0;6.3623,-6.3971,0;6.7691,-5.4836,0;7.0225,-6.1438,0;-4.6941,5.0041,0;-5.6941,5.0085,0;-5.1919,5.5063,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;5.2477,-5.8274,0;-5.6414,2.2492,0;.4709,-4.9182,0;3.243,-6.729,0;

Duplicates CHEMBL5193288

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193288.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193288.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193288.sdf

Formula	C₂₈H₂₇ClN₆O₅S
MW	595.07
InChIKey	QTFZXOHMUAZHNR-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.04
logP	2.8025
PSA	182.89
MR	153.495
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.95348
PM7_Total_Energy_ev	-6836.73428
PM7_Electronic_Energy_ev	-72619.64957
PM7_Dipole_Debye	3.38306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	482.15
PM7_COSMO_Volue_cubic_ang	677.55
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.182
PM7_Global_Hardness_ev	3.591
PM7_Global_Softness_ev	0.278473962684489
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-0.89775
PM7_Electrophilicity_ev	3.1614069896964634
OPENEYE_Name	(1~{S},2~{R},3~{S},4~{R},5~{S})-4-[2-[2-(5-chloro-2-thienyl)ethynyl]-6-[2-(3-hydroxy-4-methoxy-phenyl)ethylamino]purin-9-yl]-2,3-dihydroxy-~{N}-methyl-bicyclo[3.1.0]hexane-1-carboxamide
SMILES	C(#Cc1nc2c(c(n1)NCCc3ccc(c(c3)O)OC)ncn2C4C5CC5(C(C4O)O)C(=O)NC)c6ccc(s6)Cl
Canonical_SMILES	CNC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccc(s1)Cl)nc2NCCc1ccc(c(c1)O)OC
InChI	1/C28H27ClN6O5S/c1-30-27(39)28-12-16(28)22(23(37)24(28)38)35-13-32-21-25(31-10-9-14-3-6-18(40-2)17(36)11-14)33-20(34-26(21)35)8-5-15-4-7-19(29)41-15/h3-4,6-7,11,13,16,22-24,36-38H,9-10,12H2,1-2H3,(H,30,39)(H,31,33,34)/f/h30-31H
InChI_3D	1S/C28H27ClN6O5S/c1-30-27(39)28-12-16(28)22(23(37)24(28)38)35-13-32-21-25(31-10-9-14-3-6-18(40-2)17(36)11-14)33-20(34-26(21)35)8-5-15-4-7-19(29)41-15/h3-4,6-7,11,13,16,22-24,36-38H,9-10,12H2,1-2H3,(H,30,39)(H,31,33,34)/t16-,22-,23+,24+,28+/m1/s1
AuxInfo	1/1/N:25,26,4,3,1,5,6,2,27,28,7,19,8,11,9,20,14,13,17,10,12,21,22,23,16,15,18,24,41,34,33,29,31,30,32,36,37,38,35,39,40/F:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;;s1d3;s2;s4d7;;s5;s7d13;d12;s12;d6;;;s19;s20;s21;s22;s18s19s20s23;;;s11;s27;d8s12;d10s15;s10d16;s8s15s21;s16s28;s18s25;d18;s14;s22;s23;s13s26;s9s17;s17;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s34;s36;s37;s38;/rC:-2.5986,-2.5161,0;-1.7333,-2.0149,0;-4.3768,-2.6091,0;-2.5995,3.5,0;-3.4634,4.0038,0;-5.0462,-3.3541,0;-3.4693,1.9987,0;2.4178,-1.0115,0;-3.464,-3.0173,0;-.868,-1.5137,0;-2.5981,2.5,0;.868,-.5079,0;-4.3347,3.5025,0;-4.342,2.4974,0;.868,-1.515,0;;-4.5466,-4.2222,0;5.5478,-4.539,0;4.2583,-2.8761,0;3.28,-3.084,0;2.3665,-3.4907,0;2.4709,-4.4853,0;3.4491,-4.6931,0;3.9491,-3.8271,0;6.5657,-5.9404,0;-5.1941,5.0063,0;-1.7321,2,0;-.866,1.5,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;5.6522,-5.5336,0;6.3568,-3.9513,0;-5.2088,1.9986,0;.7209,-4.4852,0;2.9084,-6.3575,0;-5.1985,4.0063,0;-3.5641,-4.0127,0;-4.9537,-5.1355,0;-4.4806,-2.12,0;-2.1662,3.7494,0;-3.4619,4.5038,0;-5.5434,-3.3017,0;-3.4686,1.4987,0;2.9178,-1.0115,0;4.2409,-2.3764,0;4.7534,-2.9457,0;3.1255,-2.6084,0;1.8774,-3.5946,0;2.4187,-4.9825,0;3.9059,-4.8965,0;6.3623,-6.3971,0;6.7691,-5.4836,0;7.0225,-6.1438,0;-4.6941,5.0041,0;-5.6941,5.0085,0;-5.1919,5.5063,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.433,1.25,0;5.2477,-5.8274,0;-5.6414,2.2492,0;.4709,-4.9182,0;3.243,-6.729,0;
Duplicates	CHEMBL5193288
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193288.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193288.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193288.sdf