CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189240_p7 (2531302)

Formula C₂₇H₃₂N₇O₅

MW 534.59

InChIKey VQVYYKDXHLLBPZ-WBKCRQNQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

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 -1.27

logP -0.5538

PSA 188.69

MR 145.361

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.90995

PM7_Total_Energy_ev -6519.7412

PM7_Electronic_Energy_ev -68693.43207

PM7_Dipole_Debye 24.34087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.718

PM7_LUMO_Energy_ev -3.221

PM7_COSMO_Area_square_ang 477.21

PM7_COSMO_Volue_cubic_ang 627.31

PM7_Electron_Affinity_ev 3.221

PM7_Ionization_Energy_ev 10.718

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -6.9695

PM7_Electronigativity_ev 6.9695

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 6.479115679605175

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

SMILES c1ccc(cc1)c2ccccc2C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)[C@H](CC[N@@H+](Cc1ccccc1c1ccccc1)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]

InChI 1/C27H31N7O5/c28-19(27(37)38)10-11-33(12-17-8-4-5-9-18(17)16-6-2-1-3-7-16)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-9,14-15,19-20,22-23,26,35-36H,10-13,28H2,(H,37,38)(H2,29,30,31)/p+1/fC27H32N7O5/h28,33H,29H2/q+1

InChI_3D 1S/C27H31N7O5/c28-19(27(37)38)10-11-33(12-17-8-4-5-9-18(17)16-6-2-1-3-7-16)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-9,14-15,19-20,22-23,26,35-36H,10-13,28H2,(H,37,38)(H2,29,30,31)/p+2/t19-,20+,22+,23+,26+/m0/s1

AuxInfo 1/1/N:1,2,3,5,4,6,7,9,8,25,26,23,24,10,11,12,14,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,35,37,36/E:(2,3)(6,7)(37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8s12;d9s13;;d15;s15;;;s19;s19;s20;s14;s21;;s25;s18s25;d10s16;s10d17;d11s15;s11s16s22;s17;s27;s23s24s26;d18;s21s22;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s38;s39;s33;s34;/rC:4.415,-7.4922,0;5.2238,-8.0803,0;4.5142,-6.4971,0;9.5721,-6.1366,0;9.68,-5.1424,0;6.141,-7.6692,0;5.4315,-6.086,0;8.6595,-6.5455,0;8.8671,-4.5512,0;-.868,-1.5137,0;2.4178,-1.0115,0;6.2496,-6.67,0;7.8465,-5.9543,0;7.9462,-4.9541,0;.868,-.5079,0;.868,-1.515,0;;6.6781,-.3222,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.531,-3.9247,0;5.1341,-4.1453,0;6.8987,-1.7191,0;6.3105,-2.5278,0;7.4868,-.9104,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.075,-.1017,0;5.7223,-3.3365,0;5.7644,-.7285,0;3.0528,-2.3694,0;6.7832,.6723,0;2.679,-5.6469,0;.4908,-3.7742,0;3.9587,-7.6966,0;5.172,-8.5776,0;4.1086,-6.2047,0;9.9764,-6.4307,0;10.1372,-4.94,0;6.5454,-7.9633,0;5.4811,-5.5884,0;8.6077,-7.0429,0;8.9211,-4.0541,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.2369,-4.3291,0;6.8251,-3.5204,0;5.5384,-4.4394,0;4.84,-4.5496,0;7.303,-2.0132,0;6.4943,-1.425,0;6.7148,-2.8219,0;5.9061,-2.2337,0;7.8912,-1.2045,0;-.433,1.25,0;.433,1.25,0;8.4794,-.3958,0;7.6707,.1924,0;2.1899,-5.7507,0;.241,-4.2073,0;8.3691,.3027,0;5.3179,-3.0424,0;

Duplicates CHEMBL5189240_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p7.sdf

Formula	C₂₇H₃₂N₇O₅
MW	534.59
InChIKey	VQVYYKDXHLLBPZ-WBKCRQNQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
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	-1.27
logP	-0.5538
PSA	188.69
MR	145.361
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.90995
PM7_Total_Energy_ev	-6519.7412
PM7_Electronic_Energy_ev	-68693.43207
PM7_Dipole_Debye	24.34087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.718
PM7_LUMO_Energy_ev	-3.221
PM7_COSMO_Area_square_ang	477.21
PM7_COSMO_Volue_cubic_ang	627.31
PM7_Electron_Affinity_ev	3.221
PM7_Ionization_Energy_ev	10.718
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-6.9695
PM7_Electronigativity_ev	6.9695
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	6.479115679605175
OPENEYE_Name	(2~{S})-4-[(~{S})-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(2-phenylphenyl)methyl]ammonio]-2-azaniumyl-butanoate
SMILES	c1ccc(cc1)c2ccccc2C[NH+](CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@H](CC[N@@H+](Cc1ccccc1c1ccccc1)C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)[NH3+]
InChI	1/C27H31N7O5/c28-19(27(37)38)10-11-33(12-17-8-4-5-9-18(17)16-6-2-1-3-7-16)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-9,14-15,19-20,22-23,26,35-36H,10-13,28H2,(H,37,38)(H2,29,30,31)/p+1/fC27H32N7O5/h28,33H,29H2/q+1
InChI_3D	1S/C27H31N7O5/c28-19(27(37)38)10-11-33(12-17-8-4-5-9-18(17)16-6-2-1-3-7-16)13-20-22(35)23(36)26(39-20)34-15-32-21-24(29)30-14-31-25(21)34/h1-9,14-15,19-20,22-23,26,35-36H,10-13,28H2,(H,37,38)(H2,29,30,31)/p+2/t19-,20+,22+,23+,26+/m0/s1
AuxInfo	1/1/N:1,2,3,5,4,6,7,9,8,25,26,23,24,10,11,12,14,13,27,21,15,19,20,17,16,22,18,33,32,29,28,30,34,31,38,39,35,37,36/E:(2,3)(6,7)(37,38)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d8s12;d9s13;;d15;s15;;;s19;s19;s20;s14;s21;;s25;s18s25;d10s16;s10d17;d11s15;s11s16s22;s17;s27;s23s24s26;d18;s21s22;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s32;s32;s33;s33;s38;s39;s33;s34;/rC:4.415,-7.4922,0;5.2238,-8.0803,0;4.5142,-6.4971,0;9.5721,-6.1366,0;9.68,-5.1424,0;6.141,-7.6692,0;5.4315,-6.086,0;8.6595,-6.5455,0;8.8671,-4.5512,0;-.868,-1.5137,0;2.4178,-1.0115,0;6.2496,-6.67,0;7.8465,-5.9543,0;7.9462,-4.9541,0;.868,-.5079,0;.868,-1.515,0;;6.6781,-.3222,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;6.531,-3.9247,0;5.1341,-4.1453,0;6.8987,-1.7191,0;6.3105,-2.5278,0;7.4868,-.9104,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;8.075,-.1017,0;5.7223,-3.3365,0;5.7644,-.7285,0;3.0528,-2.3694,0;6.7832,.6723,0;2.679,-5.6469,0;.4908,-3.7742,0;3.9587,-7.6966,0;5.172,-8.5776,0;4.1086,-6.2047,0;9.9764,-6.4307,0;10.1372,-4.94,0;6.5454,-7.9633,0;5.4811,-5.5884,0;8.6077,-7.0429,0;8.9211,-4.0541,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;6.2369,-4.3291,0;6.8251,-3.5204,0;5.5384,-4.4394,0;4.84,-4.5496,0;7.303,-2.0132,0;6.4943,-1.425,0;6.7148,-2.8219,0;5.9061,-2.2337,0;7.8912,-1.2045,0;-.433,1.25,0;.433,1.25,0;8.4794,-.3958,0;7.6707,.1924,0;2.1899,-5.7507,0;.241,-4.2073,0;8.3691,.3027,0;5.3179,-3.0424,0;
Duplicates	CHEMBL5189240_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189240_p7.sdf