CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185202_p7 (2526964)

Formula C₂₇H₃₂ClN₆O₃S

MW 556.1

InChIKey UDFJXRJYAZANFF-UBTZHJHANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 3.2063

PSA 161.22

MR 152.13

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.87855

PM7_Total_Energy_ev -6187.99265

PM7_Electronic_Energy_ev -66757.51139

PM7_Dipole_Debye 13.02103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.181

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 457.54

PM7_COSMO_Volue_cubic_ang 655.2

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 11.181

PM7_Energy_Gap_ev 7.537

PM7_Global_Hardness_ev 3.7685

PM7_Global_Softness_ev 0.265357569324665

PM7_Chemical_Potential_ev -7.4125

PM7_Electronigativity_ev 7.4125

PM7_Back_Donation_Energy_ev -0.942125

PM7_Electrophilicity_ev 7.290056554331962

OPENEYE_Name 4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butyl-[[3-(4-chlorophenyl)phenyl]methyl]ammonium

SMILES c1cc(cc(c1)C[NH2+]CCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl

Canonical_SMILES Clc1ccc(cc1)c1cccc(c1)C[NH2+]CCCCSC[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)/p+1/fC27H32ClN6O3S/h30H,29H2/q+1

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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-9.792,-.8184,0;-10.4572,-1.5652,0;-10.5043,-4.2101,0;-11.7948,-3.0504,0;-8.8083,-1.025,0;-11.1762,-4.9577,0;-12.4667,-3.7981,0;-9.1649,-2.723,0;-.868,-1.5137,0;2.4178,-1.0115,0;-10.817,-3.2602,0;-10.1486,-2.5164,0;-8.4897,-1.9783,0;.868,-.5079,0;-12.1608,-4.7555,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-7.5111,-2.1839,0;-.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;-12.8292,-5.4993,0;-9.9484,-.3435,0;-10.9465,-1.4624,0;-10.015,-4.3128,0;-11.9491,-2.5748,0;-8.4757,-.6516,0;-11.0198,-5.4327,0;-12.9555,-3.6932,0;-9.0106,-3.1986,0;-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;-7.4083,-1.6945,0;-7.6138,-2.6732,0;-.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;-6.4297,-1.9001,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-6.6352,-2.8787,0;

Duplicates CHEMBL5185202_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p7.sdf

Formula	C₂₇H₃₂ClN₆O₃S
MW	556.1
InChIKey	UDFJXRJYAZANFF-UBTZHJHANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	3.2063
PSA	161.22
MR	152.13
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.87855
PM7_Total_Energy_ev	-6187.99265
PM7_Electronic_Energy_ev	-66757.51139
PM7_Dipole_Debye	13.02103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.181
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	457.54
PM7_COSMO_Volue_cubic_ang	655.2
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	11.181
PM7_Energy_Gap_ev	7.537
PM7_Global_Hardness_ev	3.7685
PM7_Global_Softness_ev	0.265357569324665
PM7_Chemical_Potential_ev	-7.4125
PM7_Electronigativity_ev	7.4125
PM7_Back_Donation_Energy_ev	-0.942125
PM7_Electrophilicity_ev	7.290056554331962
OPENEYE_Name	4-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylsulfanyl]butyl-[[3-(4-chlorophenyl)phenyl]methyl]ammonium
SMILES	c1cc(cc(c1)C[NH2+]CCCCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)c5ccc(cc5)Cl
Canonical_SMILES	Clc1ccc(cc1)c1cccc(c1)C[NH2+]CCCCSC[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)/p+1/fC27H32ClN6O3S/h30H,29H2/q+1
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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s33;/rC:-9.792,-.8184,0;-10.4572,-1.5652,0;-10.5043,-4.2101,0;-11.7948,-3.0504,0;-8.8083,-1.025,0;-11.1762,-4.9577,0;-12.4667,-3.7981,0;-9.1649,-2.723,0;-.868,-1.5137,0;2.4178,-1.0115,0;-10.817,-3.2602,0;-10.1486,-2.5164,0;-8.4897,-1.9783,0;.868,-.5079,0;-12.1608,-4.7555,0;.868,-1.515,0;;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-7.5111,-2.1839,0;-.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;-12.8292,-5.4993,0;-9.9484,-.3435,0;-10.9465,-1.4624,0;-10.015,-4.3128,0;-11.9491,-2.5748,0;-8.4757,-.6516,0;-11.0198,-5.4327,0;-12.9555,-3.6932,0;-9.0106,-3.1986,0;-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;-7.4083,-1.6945,0;-7.6138,-2.6732,0;-.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;-6.4297,-1.9001,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-6.6352,-2.8787,0;
Duplicates	CHEMBL5185202_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185202_p7.sdf