CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187463_p0 (2529384)

Formula C₂₅H₃₀N₈O₄

MW 506.56

InChIKey ZZXKRUHHCAWFCZ-NIIIQCNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.17

logP 1.85188

PSA 189.43

MR 135.291

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.49131

PM7_Total_Energy_ev -6144.41173

PM7_Electronic_Energy_ev -62594.1313

PM7_Dipole_Debye 11.30035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -0.589

PM7_COSMO_Area_square_ang 452.78

PM7_COSMO_Volue_cubic_ang 624.64

PM7_Electron_Affinity_ev 0.589

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.627

PM7_Electronigativity_ev 4.627

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.6509570331847447

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

SMILES C(#N)c1ccc(cc1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCC(=O)N

Canonical_SMILES N#Cc1ccc(cc1)/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCC(=O)N

InChI 1/C25H30N8O4/c26-12-17-8-6-16(7-9-17)4-3-11-32(10-2-1-5-19(27)34)13-18-21(35)22(36)25(37-18)33-15-31-20-23(28)29-14-30-24(20)33/h3-4,6-9,14-15,18,21-22,25,35-36H,1-2,5,10-11,13H2,(H2,27,34)(H2,28,29,30)/f/h27-28H2

InChI_3D 1S/C25H30N8O4/c26-12-17-8-6-16(7-9-17)4-3-11-32(10-2-1-5-19(27)34)13-18-21(35)22(36)25(37-18)33-15-31-20-23(28)29-14-30-24(20)33/h3-4,6-9,14-15,18,21-22,25,35-36H,1-2,5,10-11,13H2,(H2,27,34)(H2,28,29,30)/b4-3+/t18-,21-,22-,25-/m1/s1

AuxInfo 1/1/N:23,24,14,13,21,4,5,2,3,25,20,1,22,6,7,9,8,18,15,10,16,17,12,11,19,26,32,31,28,27,29,33,30,34,36,37,35/E:(6,7)(8,9)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s15;s18;s21;s23;s24;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s15;s20s22s25;d15;s18s19;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s31;s32;s32;s36;s37;/rC:-5.9837,-8.8012,0;-4.6998,-7.6408,0;-4.3384,-9.3377,0;-3.7167,-7.4314,0;-3.3552,-9.1283,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.0057,-8.5929,0;-3.0394,-8.1741,0;.868,-.5079,0;.868,-1.515,0;;-2.0613,-7.9658,0;-1.7527,-7.0146,0;3.5506,-10.3123,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;2.8812,-9.5694,0;.512,-5.6468,0;2.2117,-8.8266,0;1.5423,-8.0837,0;.8729,-7.3408,0;-6.9618,-9.0096,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.5287,-10.104,0;.2034,-6.598,0;3.242,-11.2635,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.0351,-7.2699,0;-4.4934,-9.8131,0;-3.5638,-6.9554,0;-3.0216,-9.5008,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7266,-8.3372,0;-2.0874,-6.6432,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;2.5097,-9.9042,0;3.2526,-9.2347,0;.9876,-5.8011,0;.0365,-5.4925,0;1.8403,-9.1613,0;2.5832,-8.4919,0;1.1709,-8.4184,0;1.9137,-7.749,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;4.683,-9.6284,0;4.8634,-10.4754,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5187463_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p0.sdf

Formula	C₂₅H₃₀N₈O₄
MW	506.56
InChIKey	ZZXKRUHHCAWFCZ-NIIIQCNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.17
logP	1.85188
PSA	189.43
MR	135.291
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.49131
PM7_Total_Energy_ev	-6144.41173
PM7_Electronic_Energy_ev	-62594.1313
PM7_Dipole_Debye	11.30035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-0.589
PM7_COSMO_Area_square_ang	452.78
PM7_COSMO_Volue_cubic_ang	624.64
PM7_Electron_Affinity_ev	0.589
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.627
PM7_Electronigativity_ev	4.627
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.6509570331847447
OPENEYE_Name	5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-[(~{E})-3-(4-cyanophenyl)allyl]amino]pentanamide
SMILES	C(#N)c1ccc(cc1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCCC(=O)N
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCCC(=O)N
InChI	1/C25H30N8O4/c26-12-17-8-6-16(7-9-17)4-3-11-32(10-2-1-5-19(27)34)13-18-21(35)22(36)25(37-18)33-15-31-20-23(28)29-14-30-24(20)33/h3-4,6-9,14-15,18,21-22,25,35-36H,1-2,5,10-11,13H2,(H2,27,34)(H2,28,29,30)/f/h27-28H2
InChI_3D	1S/C25H30N8O4/c26-12-17-8-6-16(7-9-17)4-3-11-32(10-2-1-5-19(27)34)13-18-21(35)22(36)25(37-18)33-15-31-20-23(28)29-14-30-24(20)33/h3-4,6-9,14-15,18,21-22,25,35-36H,1-2,5,10-11,13H2,(H2,27,34)(H2,28,29,30)/b4-3+/t18-,21-,22-,25-/m1/s1
AuxInfo	1/1/N:23,24,14,13,21,4,5,2,3,25,20,1,22,6,7,9,8,18,15,10,16,17,12,11,19,26,32,31,28,27,29,33,30,34,36,37,35/E:(6,7)(8,9)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s15;s18;s21;s23;s24;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s15;s20s22s25;d15;s18s19;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s31;s31;s32;s32;s36;s37;/rC:-5.9837,-8.8012,0;-4.6998,-7.6408,0;-4.3384,-9.3377,0;-3.7167,-7.4314,0;-3.3552,-9.1283,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.0057,-8.5929,0;-3.0394,-8.1741,0;.868,-.5079,0;.868,-1.515,0;;-2.0613,-7.9658,0;-1.7527,-7.0146,0;3.5506,-10.3123,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;2.8812,-9.5694,0;.512,-5.6468,0;2.2117,-8.8266,0;1.5423,-8.0837,0;.8729,-7.3408,0;-6.9618,-9.0096,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.5287,-10.104,0;.2034,-6.598,0;3.242,-11.2635,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-5.0351,-7.2699,0;-4.4934,-9.8131,0;-3.5638,-6.9554,0;-3.0216,-9.5008,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-1.7266,-8.3372,0;-2.0874,-6.6432,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.8788,-6.3173,0;-.6705,-7.2953,0;2.5097,-9.9042,0;3.2526,-9.2347,0;.9876,-5.8011,0;.0365,-5.4925,0;1.8403,-9.1613,0;2.5832,-8.4919,0;1.1709,-8.4184,0;1.9137,-7.749,0;.5014,-7.6756,0;1.2443,-7.0061,0;-.433,1.25,0;.433,1.25,0;4.683,-9.6284,0;4.8634,-10.4754,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5187463_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187463_p0.sdf