CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196381_p7 (2539167)

Formula C₂₃H₂₈N₇O₅S

MW 514.58

InChIKey SQPKGCCERACSLG-RODCYEPVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.16

logP -1.0061

PSA 216.93

MR 135.308

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.2209

PM7_Total_Energy_ev -6151.62534

PM7_Electronic_Energy_ev -61347.82963

PM7_Dipole_Debye 17.74019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.898

PM7_LUMO_Energy_ev -3.288

PM7_COSMO_Area_square_ang 442.09

PM7_COSMO_Volue_cubic_ang 582.95

PM7_Electron_Affinity_ev 3.288

PM7_Ionization_Energy_ev 10.898

PM7_Energy_Gap_ev 7.61

PM7_Global_Hardness_ev 3.805

PM7_Global_Softness_ev 0.2628120893561104

PM7_Chemical_Potential_ev -7.093

PM7_Electronigativity_ev 7.093

PM7_Back_Donation_Energy_ev -0.95125

PM7_Electrophilicity_ev 6.611123390275953

OPENEYE_Name (2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(benzothiophen-3-ylmethyl)ammonio]-2-azaniumyl-butanoate

SMILES c1ccc2c(c1)c(cs2)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CC[N@H+](Cc1csc2c1cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]

InChI 1/C23H27N7O5S/c24-14(23(33)34)5-6-29(7-12-9-36-16-4-2-1-3-13(12)16)8-15-18(31)19(32)22(35-15)30-11-28-17-20(25)26-10-27-21(17)30/h1-4,9-11,14-15,18-19,22,31-32H,5-8,24H2,(H,33,34)(H2,25,26,27)/p+1/fC23H28N7O5S/h24,29H,25H2/q+1

InChI_3D 1S/C23H27N7O5S/c24-14(23(33)34)5-6-29(7-12-9-36-16-4-2-1-3-13(12)16)8-15-18(31)19(32)22(35-15)30-11-28-17-20(25)26-10-27-21(17)30/h1-4,9-11,14-15,18-19,22,31-32H,5-8,24H2,(H,33,34)(H2,25,26,27)/p+2/t14-,15+,18+,19+,22+/m0/s1

AuxInfo 1/1/N:1,2,3,4,21,22,19,20,5,6,7,9,8,23,17,11,10,15,16,13,12,18,14,29,28,25,24,26,30,27,34,35,31,33,32,36/E:(33,34)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;;d4s8;d10;s10;;;s15;s15;s16;s9;s17;;s21;s14s21;d6s12;s6d13;d7s10;s7s12s18;s13;s23;s19s20s22;d14;s17s18;s14;s15;s16;s5s11;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s29;s29;s34;s35;s29;s30;/rC:-3.5342,-7.9772,0;-4.3482,-7.3864,0;-2.6215,-7.5672,0;-4.2494,-6.3855,0;-2.0106,-5.023,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.5135,-6.573,0;-1.6989,-5.9807,0;.868,-.5079,0;-3.3285,-5.9815,0;.868,-1.515,0;;.2287,-9.7602,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;.9716,-9.0907,0;1.1523,-2.9869,0;.4371,-10.7382,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.0176,-5.0236,0;-3.5855,-8.4746,0;-4.8043,-7.5913,0;-2.217,-7.8611,0;-4.6541,-6.0918,0;-1.7169,-4.6183,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;-.8894,-8.346,0;.0618,-8.6547,0;-.5808,-7.3948,0;.3704,-7.7035,0;-1.198,-9.2972,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;

Duplicates CHEMBL5196381_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196381_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196381_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196381_p7.sdf

Formula	C₂₃H₂₈N₇O₅S
MW	514.58
InChIKey	SQPKGCCERACSLG-RODCYEPVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.16
logP	-1.0061
PSA	216.93
MR	135.308
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.2209
PM7_Total_Energy_ev	-6151.62534
PM7_Electronic_Energy_ev	-61347.82963
PM7_Dipole_Debye	17.74019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.898
PM7_LUMO_Energy_ev	-3.288
PM7_COSMO_Area_square_ang	442.09
PM7_COSMO_Volue_cubic_ang	582.95
PM7_Electron_Affinity_ev	3.288
PM7_Ionization_Energy_ev	10.898
PM7_Energy_Gap_ev	7.61
PM7_Global_Hardness_ev	3.805
PM7_Global_Softness_ev	0.2628120893561104
PM7_Chemical_Potential_ev	-7.093
PM7_Electronigativity_ev	7.093
PM7_Back_Donation_Energy_ev	-0.95125
PM7_Electrophilicity_ev	6.611123390275953
OPENEYE_Name	(2~{S})-4-[(~{R})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(benzothiophen-3-ylmethyl)ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc2c(c1)c(cs2)C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC[N@H+](Cc1csc2c1cccc2)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
InChI	1/C23H27N7O5S/c24-14(23(33)34)5-6-29(7-12-9-36-16-4-2-1-3-13(12)16)8-15-18(31)19(32)22(35-15)30-11-28-17-20(25)26-10-27-21(17)30/h1-4,9-11,14-15,18-19,22,31-32H,5-8,24H2,(H,33,34)(H2,25,26,27)/p+1/fC23H28N7O5S/h24,29H,25H2/q+1
InChI_3D	1S/C23H27N7O5S/c24-14(23(33)34)5-6-29(7-12-9-36-16-4-2-1-3-13(12)16)8-15-18(31)19(32)22(35-15)30-11-28-17-20(25)26-10-27-21(17)30/h1-4,9-11,14-15,18-19,22,31-32H,5-8,24H2,(H,33,34)(H2,25,26,27)/p+2/t14-,15+,18+,19+,22+/m0/s1
AuxInfo	1/1/N:1,2,3,4,21,22,19,20,5,6,7,9,8,23,17,11,10,15,16,13,12,18,14,29,28,25,24,26,30,27,34,35,31,33,32,36/E:(33,34)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s8;;d4s8;d10;s10;;;s15;s15;s16;s9;s17;;s21;s14s21;d6s12;s6d13;d7s10;s7s12s18;s13;s23;s19s20s22;d14;s17s18;s14;s15;s16;s5s11;s1;s2;s3;s4;s5;s6;s7;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s28;s28;s29;s29;s34;s35;s29;s30;/rC:-3.5342,-7.9772,0;-4.3482,-7.3864,0;-2.6215,-7.5672,0;-4.2494,-6.3855,0;-2.0106,-5.023,0;-.868,-1.5137,0;2.4178,-1.0115,0;-2.5135,-6.573,0;-1.6989,-5.9807,0;.868,-.5079,0;-3.3285,-5.9815,0;.868,-1.515,0;;.2287,-9.7602,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-.7224,-9.4515,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.0311,-10.4027,0;.2034,-6.598,0;.9716,-9.0907,0;1.1523,-2.9869,0;.4371,-10.7382,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-3.0176,-5.0236,0;-3.5855,-8.4746,0;-4.8043,-7.5913,0;-2.217,-7.8611,0;-4.6541,-6.0918,0;-1.7169,-4.6183,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5934,-5.8138,0;-.9021,-6.7649,0;.9876,-5.8011,0;.0365,-5.4925,0;-.8894,-8.346,0;.0618,-8.6547,0;-.5808,-7.3948,0;.3704,-7.7035,0;-1.198,-9.2972,0;-.433,1.25,0;.433,1.25,0;-.5555,-10.557,0;-1.5067,-10.2484,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.1854,-10.8783,0;.679,-6.7523,0;
Duplicates	CHEMBL5196381_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196381_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196381_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196381_p7.sdf