CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185116_p0 (2526879)

Formula C₂₄H₃₁N₇O₆

MW 513.55

InChIKey VHXQVBQMTOWEID-YRDQBGHXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.25

logP 1.1352

PSA 195.1

MR 133.833

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.33452

PM7_Total_Energy_ev -6439.79549

PM7_Electronic_Energy_ev -64358.10045

PM7_Dipole_Debye 5.25601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -0.561

PM7_COSMO_Area_square_ang 450.79

PM7_COSMO_Volue_cubic_ang 602.83

PM7_Electron_Affinity_ev 0.561

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 2.709517140319716

OPENEYE_Name (2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(2-methoxyphenyl)allyl]amino]butanoic acid

SMILES c1ccc(c(c1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N)OC

Canonical_SMILES COc1ccccc1/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N

InChI 1/C24H31N7O6/c1-36-16-7-3-2-5-14(16)6-4-9-30(10-8-15(25)24(34)35)11-17-19(32)20(33)23(37-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,15,17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/f/h34H,26H2

InChI_3D 1S/C24H31N7O6/c1-36-16-7-3-2-5-14(16)6-4-9-30(10-8-15(25)24(34)35)11-17-19(32)20(33)23(37-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,15,17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/b6-4+/t15-,17+,19+,20+,23+/m0/s1

AuxInfo 1/1/N:19,1,2,13,3,12,4,22,20,23,21,5,6,7,24,9,17,8,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,37,33/E:(34,35)/F:19,1,2,13,3,12,4,22,20,23,21,5,6,7,24,9,17,8,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,34,32,37,33/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;s7;w12;;;s15;s15;s16;;s13;s17;;s22;s14s22;d5s10;s5d11;d6s8;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;s9s19;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s34;s35;s36;/rC:2.2595,-11.4759,0;3.2388,-11.2733,0;1.5901,-10.733,0;3.5518,-10.3181,0;-.868,-1.5137,0;2.4178,-1.0115,0;1.9031,-9.7778,0;.868,-.5079,0;2.8856,-9.5655,0;.868,-1.515,0;;1.2337,-9.0349,0;1.5423,-8.0837,0;-2.9391,-6.2449,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;4.1757,-8.4098,0;.8729,-7.3408,0;.512,-5.6468,0;-1.7527,-7.0146,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.7088,-7.4312,0;.2034,-6.598,0;-3.8903,-5.9362,0;1.1523,-2.9869,0;-2.1962,-5.5754,0;3.3809,-5.4188,0;4.0507,-2.6177,0;3.197,-8.6152,0;2.1038,-11.951,0;3.5719,-11.6462,0;1.1009,-10.8364,0;4.0415,-10.2168,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.7446,-9.1391,0;2.0313,-7.9796,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;4.2784,-8.8991,0;4.073,-7.9204,0;4.665,-8.3071,0;1.2443,-7.0061,0;.5014,-7.6756,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.8569,-6.5256,0;-1.6485,-7.5036,0;-.6705,-7.2953,0;-.8788,-6.3173,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;-4.0435,-7.0598,0;-3.8631,-7.9068,0;-2.3004,-5.0864,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5185116_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p0.sdf

Formula	C₂₄H₃₁N₇O₆
MW	513.55
InChIKey	VHXQVBQMTOWEID-YRDQBGHXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.25
logP	1.1352
PSA	195.1
MR	133.833
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.33452
PM7_Total_Energy_ev	-6439.79549
PM7_Electronic_Energy_ev	-64358.10045
PM7_Dipole_Debye	5.25601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-0.561
PM7_COSMO_Area_square_ang	450.79
PM7_COSMO_Volue_cubic_ang	602.83
PM7_Electron_Affinity_ev	0.561
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	2.709517140319716
OPENEYE_Name	(2~{S})-2-amino-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(2-methoxyphenyl)allyl]amino]butanoic acid
SMILES	c1ccc(c(c1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCC(C(=O)O)N)OC
Canonical_SMILES	COc1ccccc1/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)N
InChI	1/C24H31N7O6/c1-36-16-7-3-2-5-14(16)6-4-9-30(10-8-15(25)24(34)35)11-17-19(32)20(33)23(37-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,15,17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/f/h34H,26H2
InChI_3D	1S/C24H31N7O6/c1-36-16-7-3-2-5-14(16)6-4-9-30(10-8-15(25)24(34)35)11-17-19(32)20(33)23(37-17)31-13-29-18-21(26)27-12-28-22(18)31/h2-7,12-13,15,17,19-20,23,32-33H,8-11,25H2,1H3,(H,34,35)(H2,26,27,28)/b6-4+/t15-,17+,19+,20+,23+/m0/s1
AuxInfo	1/1/N:19,1,2,13,3,12,4,22,20,23,21,5,6,7,24,9,17,8,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,32,34,37,33/E:(34,35)/F:19,1,2,13,3,12,4,22,20,23,21,5,6,7,24,9,17,8,15,16,11,10,18,14,30,29,26,25,27,31,28,35,36,34,32,37,33/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;;d4s7;d8;s8;s7;w12;;;s15;s15;s16;;s13;s17;;s22;s14s22;d5s10;s5d11;d6s8;s6s10s18;s11;s24;s20s21s23;d14;s17s18;s14;s15;s16;s9s19;s1;s2;s3;s4;s5;s6;s12;s13;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s29;s29;s30;s30;s34;s35;s36;/rC:2.2595,-11.4759,0;3.2388,-11.2733,0;1.5901,-10.733,0;3.5518,-10.3181,0;-.868,-1.5137,0;2.4178,-1.0115,0;1.9031,-9.7778,0;.868,-.5079,0;2.8856,-9.5655,0;.868,-1.515,0;;1.2337,-9.0349,0;1.5423,-8.0837,0;-2.9391,-6.2449,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;4.1757,-8.4098,0;.8729,-7.3408,0;.512,-5.6468,0;-1.7527,-7.0146,0;-.7746,-6.8063,0;-2.7308,-7.2229,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;-3.7088,-7.4312,0;.2034,-6.598,0;-3.8903,-5.9362,0;1.1523,-2.9869,0;-2.1962,-5.5754,0;3.3809,-5.4188,0;4.0507,-2.6177,0;3.197,-8.6152,0;2.1038,-11.951,0;3.5719,-11.6462,0;1.1009,-10.8364,0;4.0415,-10.2168,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;.7446,-9.1391,0;2.0313,-7.9796,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;4.2784,-8.8991,0;4.073,-7.9204,0;4.665,-8.3071,0;1.2443,-7.0061,0;.5014,-7.6756,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.8569,-6.5256,0;-1.6485,-7.5036,0;-.6705,-7.2953,0;-.8788,-6.3173,0;-2.6266,-7.712,0;-.433,1.25,0;.433,1.25,0;-4.0435,-7.0598,0;-3.8631,-7.9068,0;-2.3004,-5.0864,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5185116_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185116_p0.sdf