CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198487_p7 (2541411)

Formula C₂₆H₃₂N₇O₅

MW 522.58

InChIKey CPBGJFKCZPZPEX-UWELKPOENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 13

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

logP -1.0251

PSA 188.69

MR 142.238

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.26653

PM7_Total_Energy_ev -6396.98031

PM7_Electronic_Energy_ev -62577.82799

PM7_Dipole_Debye 6.63968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.022

PM7_LUMO_Energy_ev -3.671

PM7_COSMO_Area_square_ang 497.24

PM7_COSMO_Volue_cubic_ang 613.22

PM7_Electron_Affinity_ev 3.671

PM7_Ionization_Energy_ev 11.022

PM7_Energy_Gap_ev 7.351

PM7_Global_Hardness_ev 3.6755

PM7_Global_Softness_ev 0.2720718269623181

PM7_Chemical_Potential_ev -7.3465

PM7_Electronigativity_ev 7.3465

PM7_Back_Donation_Energy_ev -0.918875

PM7_Electrophilicity_ev 7.342002754727248

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-[2-(1-naphthyl)ethyl]ammonio]-2-azaniumyl-butanoate

SMILES c1ccc2c(c1)cccc2CC[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)CC[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCc1cccc2c1cccc2

InChI 1/C26H31N7O5/c27-18(26(36)37)9-11-32(10-8-16-6-3-5-15-4-1-2-7-17(15)16)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-7,13-14,18-19,21-22,25,34-35H,8-12,27H2,(H,36,37)(H2,28,29,30)/p+1/fC26H32N7O5/h27,32H,28H2/q+1

InChI_3D 1S/C26H31N7O5/c27-18(26(36)37)9-11-32(10-8-16-6-3-5-15-4-1-2-7-17(15)16)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-7,13-14,18-19,21-22,25,34-35H,8-12,27H2,(H,36,37)(H2,28,29,30)/p+2/t18-,19+,21+,22+,25+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,21,23,24,25,22,8,9,10,12,11,26,19,13,17,18,15,14,20,16,32,31,28,27,29,33,30,37,38,34,36,35/E:(36,37)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;;d13;s13;;;s17;s17;s18;s12;s19;;s21;s23;s16s23;d8s14;s8d15;d9s13;s9s14s20;s15;s26;s22s24s25;d16;s19s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;s31;s32;s32;s37;s38;s32;s33;/rC:3.6849,-10.4665,0;2.7291,-10.1536,0;4.764,-7.1635,0;4.4281,-9.7966,0;2.5166,-9.1708,0;4.9692,-8.1472,0;3.8079,-6.8518,0;-.868,-1.5137,0;2.4178,-1.0115,0;4.2254,-8.8156,0;3.2692,-8.5039,0;3.057,-7.5238,0;.868,-.5079,0;.868,-1.515,0;;-2.3162,-7.8831,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1058,-7.2152,0;.512,-5.6468,0;-1.0564,-7.2405,0;1.1546,-6.9066,0;-.7478,-6.2894,0;-1.365,-8.1917,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6736,-9.1429,0;.2034,-6.598,0;-2.5245,-6.905,0;1.1523,-2.9869,0;-3.0591,-8.5525,0;3.3809,-5.4188,0;4.0507,-2.6177,0;3.7885,-10.9557,0;2.3578,-10.4884,0;5.1364,-6.8298,0;4.9032,-9.9523,0;2.0414,-9.0152,0;5.4444,-8.3028,0;3.7049,-6.3625,0;-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;1.9515,-7.6908,0;2.2601,-6.7396,0;.9876,-5.8011,0;.0365,-5.4925,0;-.5808,-7.3948,0;-1.532,-7.0862,0;1.0003,-7.3822,0;1.3089,-6.431,0;-.5934,-5.8138,0;-1.2234,-6.135,0;-.8894,-8.346,0;-.433,1.25,0;.433,1.25,0;-1.198,-9.2972,0;-2.1492,-8.9886,0;3.8376,-5.2154,0;4.5074,-2.8213,0;-1.8279,-9.6185,0;.0491,-7.0736,0;

Duplicates CHEMBL5198487_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p7.sdf

Formula	C₂₆H₃₂N₇O₅
MW	522.58
InChIKey	CPBGJFKCZPZPEX-UWELKPOENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	13
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
logP	-1.0251
PSA	188.69
MR	142.238
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.26653
PM7_Total_Energy_ev	-6396.98031
PM7_Electronic_Energy_ev	-62577.82799
PM7_Dipole_Debye	6.63968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.022
PM7_LUMO_Energy_ev	-3.671
PM7_COSMO_Area_square_ang	497.24
PM7_COSMO_Volue_cubic_ang	613.22
PM7_Electron_Affinity_ev	3.671
PM7_Ionization_Energy_ev	11.022
PM7_Energy_Gap_ev	7.351
PM7_Global_Hardness_ev	3.6755
PM7_Global_Softness_ev	0.2720718269623181
PM7_Chemical_Potential_ev	-7.3465
PM7_Electronigativity_ev	7.3465
PM7_Back_Donation_Energy_ev	-0.918875
PM7_Electrophilicity_ev	7.342002754727248
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-[2-(1-naphthyl)ethyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc2c(c1)cccc2CC[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)CC[N@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCc1cccc2c1cccc2
InChI	1/C26H31N7O5/c27-18(26(36)37)9-11-32(10-8-16-6-3-5-15-4-1-2-7-17(15)16)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-7,13-14,18-19,21-22,25,34-35H,8-12,27H2,(H,36,37)(H2,28,29,30)/p+1/fC26H32N7O5/h27,32H,28H2/q+1
InChI_3D	1S/C26H31N7O5/c27-18(26(36)37)9-11-32(10-8-16-6-3-5-15-4-1-2-7-17(15)16)12-19-21(34)22(35)25(38-19)33-14-31-20-23(28)29-13-30-24(20)33/h1-7,13-14,18-19,21-22,25,34-35H,8-12,27H2,(H,36,37)(H2,28,29,30)/p+2/t18-,19+,21+,22+,25+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,21,23,24,25,22,8,9,10,12,11,26,19,13,17,18,15,14,20,16,32,31,28,27,29,33,30,37,38,34,36,35/E:(36,37)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;;d13;s13;;;s17;s17;s18;s12;s19;;s21;s23;s16s23;d8s14;s8d15;d9s13;s9s14s20;s15;s26;s22s24s25;d16;s19s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s31;s31;s32;s32;s37;s38;s32;s33;/rC:3.6849,-10.4665,0;2.7291,-10.1536,0;4.764,-7.1635,0;4.4281,-9.7966,0;2.5166,-9.1708,0;4.9692,-8.1472,0;3.8079,-6.8518,0;-.868,-1.5137,0;2.4178,-1.0115,0;4.2254,-8.8156,0;3.2692,-8.5039,0;3.057,-7.5238,0;.868,-.5079,0;.868,-1.515,0;;-2.3162,-7.8831,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;2.1058,-7.2152,0;.512,-5.6468,0;-1.0564,-7.2405,0;1.1546,-6.9066,0;-.7478,-6.2894,0;-1.365,-8.1917,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-1.6736,-9.1429,0;.2034,-6.598,0;-2.5245,-6.905,0;1.1523,-2.9869,0;-3.0591,-8.5525,0;3.3809,-5.4188,0;4.0507,-2.6177,0;3.7885,-10.9557,0;2.3578,-10.4884,0;5.1364,-6.8298,0;4.9032,-9.9523,0;2.0414,-9.0152,0;5.4444,-8.3028,0;3.7049,-6.3625,0;-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;1.9515,-7.6908,0;2.2601,-6.7396,0;.9876,-5.8011,0;.0365,-5.4925,0;-.5808,-7.3948,0;-1.532,-7.0862,0;1.0003,-7.3822,0;1.3089,-6.431,0;-.5934,-5.8138,0;-1.2234,-6.135,0;-.8894,-8.346,0;-.433,1.25,0;.433,1.25,0;-1.198,-9.2972,0;-2.1492,-8.9886,0;3.8376,-5.2154,0;4.5074,-2.8213,0;-1.8279,-9.6185,0;.0491,-7.0736,0;
Duplicates	CHEMBL5198487_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198487_p7.sdf