CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185202_p0 (2526963)

Formula C₂₇H₃₁ClN₆O₃S

MW 555.09

InChIKey UDFJXRJYAZANFF-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 4.6234

PSA 156.64

MR 150.873

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.9427

PM7_Total_Energy_ev -6180.27501

PM7_Electronic_Energy_ev -64300.39143

PM7_Dipole_Debye 5.91027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 482.07

PM7_COSMO_Volue_cubic_ang 657.01

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.602

PM7_Electronigativity_ev 4.602

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.579586358099878

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[4-[[3-(4-chlorophenyl)phenyl]methylamino]butylsulfanylmethyl]tetrahydrofuran-3,4-diol

SMILES c1cc(cc(c1)CNCCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)c1cccc(c1)CNCCCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N

InChI 1/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/f/h29H2

InChI_3D 1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1

AuxInfo 1/1/N:24,25,1,5,2,3,4,6,7,26,27,8,22,23,9,10,13,11,12,15,20,14,18,19,17,16,21,38,32,33,29,28,30,31,35,36,34,37/E:(6,7)(8,9)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s3d4;s2d8s11;d5s8;;s6d7;d14;s14;;s18;s18;s19;s13;s20;;s24;s24;s25;d9s16;s9d17;d10s14;s10s16s21;s17;s22s26;s20s21;s18;s19;s23s27;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;s33;s35;s36;/rC:-6.8017,1.219,0;-7.781,1.4217,0;-10.0951,.14,0;-9.736,1.8375,0;-6.4888,.2638,0;-11.0785,.348,0;-10.7195,2.0455,0;-8.1375,-.2764,0;-.868,-1.5137,0;2.4178,-1.0115,0;-9.4288,.8858,0;-8.4505,.6788,0;-7.1551,-.4888,0;.868,-.5079,0;-11.3957,1.3018,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.8437,-1.4391,0;-.6605,-3.6225,0;-4.5751,-2.8004,0;-3.5965,-3.006,0;-5.5538,-2.5949,0;-2.6178,-3.2115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-6.5324,-2.3894,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-12.3741,1.5088,0;-6.4686,1.5919,0;-7.9367,1.8968,0;-9.9394,-.3351,0;-9.4013,2.2089,0;-5.9991,.1624,0;-11.4116,-.0249,0;-10.8731,2.5213,0;-8.4723,-.6478,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-6.3686,-1.2834,0;-7.3189,-1.5948,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-4.6779,-3.2898,0;-4.4723,-2.3111,0;-3.4937,-2.5166,0;-3.6992,-3.4953,0;-5.6565,-3.0842,0;-5.451,-2.1056,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-.433,1.25,0;.433,1.25,0;-6.8661,-2.7618,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5185202_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p0.sdf

Formula	C₂₇H₃₁ClN₆O₃S
MW	555.09
InChIKey	UDFJXRJYAZANFF-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	4.6234
PSA	156.64
MR	150.873
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.9427
PM7_Total_Energy_ev	-6180.27501
PM7_Electronic_Energy_ev	-64300.39143
PM7_Dipole_Debye	5.91027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	482.07
PM7_COSMO_Volue_cubic_ang	657.01
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.602
PM7_Electronigativity_ev	4.602
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.579586358099878
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[4-[[3-(4-chlorophenyl)phenyl]methylamino]butylsulfanylmethyl]tetrahydrofuran-3,4-diol
SMILES	c1cc(cc(c1)CNCCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cccc(c1)CNCCCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/f/h29H2
InChI_3D	1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1
AuxInfo	1/1/N:24,25,1,5,2,3,4,6,7,26,27,8,22,23,9,10,13,11,12,15,20,14,18,19,17,16,21,38,32,33,29,28,30,31,35,36,34,37/E:(6,7)(8,9)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;;;s3d4;s2d8s11;d5s8;;s6d7;d14;s14;;s18;s18;s19;s13;s20;;s24;s24;s25;d9s16;s9d17;d10s14;s10s16s21;s17;s22s26;s20s21;s18;s19;s23s27;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s32;s32;s33;s35;s36;/rC:-6.8017,1.219,0;-7.781,1.4217,0;-10.0951,.14,0;-9.736,1.8375,0;-6.4888,.2638,0;-11.0785,.348,0;-10.7195,2.0455,0;-8.1375,-.2764,0;-.868,-1.5137,0;2.4178,-1.0115,0;-9.4288,.8858,0;-8.4505,.6788,0;-7.1551,-.4888,0;.868,-.5079,0;-11.3957,1.3018,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-6.8437,-1.4391,0;-.6605,-3.6225,0;-4.5751,-2.8004,0;-3.5965,-3.006,0;-5.5538,-2.5949,0;-2.6178,-3.2115,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-6.5324,-2.3894,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;-12.3741,1.5088,0;-6.4686,1.5919,0;-7.9367,1.8968,0;-9.9394,-.3351,0;-9.4013,2.2089,0;-5.9991,.1624,0;-11.4116,-.0249,0;-10.8731,2.5213,0;-8.4723,-.6478,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-6.3686,-1.2834,0;-7.3189,-1.5948,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-4.6779,-3.2898,0;-4.4723,-2.3111,0;-3.4937,-2.5166,0;-3.6992,-3.4953,0;-5.6565,-3.0842,0;-5.451,-2.1056,0;-2.515,-2.7222,0;-2.7206,-3.7008,0;-.433,1.25,0;.433,1.25,0;-6.8661,-2.7618,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5185202_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p0.sdf