CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194666 (2537298)

Formula C₂₉H₂₈ClN₅O₆S

MW 610.08

InChIKey XCMIQQJEFFPRAQ-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.55

logP 3.2287

PSA 180.09

MR 156.585

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.02454

PM7_Total_Energy_ev -7082.38268

PM7_Electronic_Energy_ev -76037.56696

PM7_Dipole_Debye 2.4233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -1.269

PM7_COSMO_Area_square_ang 486.46

PM7_COSMO_Volue_cubic_ang 702.93

PM7_Electron_Affinity_ev 1.269

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.167

PM7_Global_Hardness_ev 3.5835

PM7_Global_Softness_ev 0.27905678805636946

PM7_Chemical_Potential_ev -4.8525

PM7_Electronigativity_ev 4.8525

PM7_Back_Donation_Energy_ev -0.895875

PM7_Electrophilicity_ev 3.2854410841356216

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

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

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

InChI 1/C29H28ClN5O6S/c1-3-41-28(39)29-13-17(29)23(24(37)25(29)38)35-14-32-22-26(31-11-10-15-4-7-18(36)19(12-15)40-2)33-21(34-27(22)35)9-6-16-5-8-20(30)42-16/h4-5,7-8,12,14,17,23-25,36-38H,3,10-11,13H2,1-2H3,(H,31,33,34)/f/h31H

InChI_3D 1S/C29H28ClN5O6S/c1-3-41-28(39)29-13-17(29)23(24(37)25(29)38)35-14-32-22-26(31-11-10-15-4-7-18(36)19(12-15)40-2)33-21(34-27(22)35)9-6-16-5-8-20(30)42-16/h4-5,7-8,12,14,17,23-25,36-38H,3,10-11,13H2,1-2H3,(H,31,33,34)/t17-,23-,24+,25+,29+/m1/s1

AuxInfo 1/1/N:25,26,29,4,3,1,5,6,2,27,28,7,19,8,11,9,20,13,14,17,10,12,21,22,23,16,15,18,24,42,34,30,32,31,33,36,37,38,35,39,40,41/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;;s1d3;s2;s4d7;;s5;s7d13;d12;s12;d6;;;s19;s20;s21;s22;s18s19s20s23;;;s11;s27;s25;d8s12;d10s15;s10d16;s8s15s21;s16s28;d18;s13;s22;s23;s14s26;s18s29;s9s17;s17;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;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;1.6565,-6.7641,0;3.1755,-5.3078,0;2.8665,-4.3566,0;2.3665,-3.4907,0;1.3883,-3.6985,0;1.2839,-4.6931,0;2.1974,-5.0998,0;.0603,-8.8741,0;-6.0741,2.4999,0;-1.7321,2,0;-.866,1.5,0;.3693,-7.923,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.3256,-7.5073,0;-5.1985,4.0063,0;-.3617,-3.6986,0;.9749,-5.6442,0;-5.2088,1.9986,0;.6784,-6.972,0;-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;3.6706,-5.2383,0;3.158,-5.8075,0;3.3233,-4.1533,0;2.8233,-3.2873,0;1.336,-3.2013,0;.7948,-4.5892,0;-.4153,-8.7196,0;.5358,-9.0286,0;-.0943,-9.3496,0;-5.8235,2.9325,0;-6.3247,2.0672,0;-6.5067,2.7505,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.8448,-8.0776,0;-.1062,-7.7685,0;.433,1.25,0;-5.1963,4.5063,0;-.6117,-4.1316,0;.4858,-5.7482,0;

Duplicates CHEMBL5194666

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194666.sdf

Formula	C₂₉H₂₈ClN₅O₆S
MW	610.08
InChIKey	XCMIQQJEFFPRAQ-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.55
logP	3.2287
PSA	180.09
MR	156.585
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.02454
PM7_Total_Energy_ev	-7082.38268
PM7_Electronic_Energy_ev	-76037.56696
PM7_Dipole_Debye	2.4233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-1.269
PM7_COSMO_Area_square_ang	486.46
PM7_COSMO_Volue_cubic_ang	702.93
PM7_Electron_Affinity_ev	1.269
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.167
PM7_Global_Hardness_ev	3.5835
PM7_Global_Softness_ev	0.27905678805636946
PM7_Chemical_Potential_ev	-4.8525
PM7_Electronigativity_ev	4.8525
PM7_Back_Donation_Energy_ev	-0.895875
PM7_Electrophilicity_ev	3.2854410841356216
OPENEYE_Name	ethyl (1~{S},2~{R},3~{S},4~{R},5~{S})-4-[2-[2-(5-chloro-2-thienyl)ethynyl]-6-[2-(4-hydroxy-3-methoxy-phenyl)ethylamino]purin-9-yl]-2,3-dihydroxy-bicyclo[3.1.0]hexane-1-carboxylate
SMILES	C(#Cc1nc2c(c(n1)NCCc3ccc(c(c3)OC)O)ncn2C4C5CC5(C(C4O)O)C(=O)OCC)c6ccc(s6)Cl
Canonical_SMILES	CCOC(=O)[C@]12C[C@@H]2[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(C#Cc1ccc(s1)Cl)nc2NCCc1ccc(c(c1)OC)O
InChI	1/C29H28ClN5O6S/c1-3-41-28(39)29-13-17(29)23(24(37)25(29)38)35-14-32-22-26(31-11-10-15-4-7-18(36)19(12-15)40-2)33-21(34-27(22)35)9-6-16-5-8-20(30)42-16/h4-5,7-8,12,14,17,23-25,36-38H,3,10-11,13H2,1-2H3,(H,31,33,34)/f/h31H
InChI_3D	1S/C29H28ClN5O6S/c1-3-41-28(39)29-13-17(29)23(24(37)25(29)38)35-14-32-22-26(31-11-10-15-4-7-18(36)19(12-15)40-2)33-21(34-27(22)35)9-6-16-5-8-20(30)42-16/h4-5,7-8,12,14,17,23-25,36-38H,3,10-11,13H2,1-2H3,(H,31,33,34)/t17-,23-,24+,25+,29+/m1/s1
AuxInfo	1/1/N:25,26,29,4,3,1,5,6,2,27,28,7,19,8,11,9,20,13,14,17,10,12,21,22,23,16,15,18,24,42,34,30,32,31,33,36,37,38,35,39,40,41/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d4;s3;;;s1d3;s2;s4d7;;s5;s7d13;d12;s12;d6;;;s19;s20;s21;s22;s18s19s20s23;;;s11;s27;s25;d8s12;d10s15;s10d16;s8s15s21;s16s28;d18;s13;s22;s23;s14s26;s18s29;s9s17;s17;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;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;1.6565,-6.7641,0;3.1755,-5.3078,0;2.8665,-4.3566,0;2.3665,-3.4907,0;1.3883,-3.6985,0;1.2839,-4.6931,0;2.1974,-5.0998,0;.0603,-8.8741,0;-6.0741,2.4999,0;-1.7321,2,0;-.866,1.5,0;.3693,-7.923,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.3256,-7.5073,0;-5.1985,4.0063,0;-.3617,-3.6986,0;.9749,-5.6442,0;-5.2088,1.9986,0;.6784,-6.972,0;-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;3.6706,-5.2383,0;3.158,-5.8075,0;3.3233,-4.1533,0;2.8233,-3.2873,0;1.336,-3.2013,0;.7948,-4.5892,0;-.4153,-8.7196,0;.5358,-9.0286,0;-.0943,-9.3496,0;-5.8235,2.9325,0;-6.3247,2.0672,0;-6.5067,2.7505,0;-1.4821,2.433,0;-1.9821,1.567,0;-.616,1.933,0;-1.116,1.067,0;.8448,-8.0776,0;-.1062,-7.7685,0;.433,1.25,0;-5.1963,4.5063,0;-.6117,-4.1316,0;.4858,-5.7482,0;
Duplicates	CHEMBL5194666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194666.sdf