CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186494_p0 (2528346)

Formula C₂₀H₂₁N₇O₃

MW 407.43

InChIKey QWFMWHMZZWKEJB-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.47

logP 1.17448

PSA 155.13

MR 108.255

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.66815

PM7_Total_Energy_ev -4926.95341

PM7_Electronic_Energy_ev -40829.68634

PM7_Dipole_Debye 6.2755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.85

PM7_COSMO_Area_square_ang 412.45

PM7_COSMO_Volue_cubic_ang 477.65

PM7_Electron_Affinity_ev 0.85

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.388

PM7_Global_Hardness_ev 4.194

PM7_Global_Softness_ev 0.23843586075345732

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.0485

PM7_Electrophilicity_ev 3.0331349546971866

OPENEYE_Name 4-[(~{E})-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]prop-1-enyl]benzonitrile

SMILES C(#N)c1ccc(cc1)C=CCNCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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

InChI 1/C20H21N7O3/c21-8-13-5-3-12(4-6-13)2-1-7-23-9-14-16(28)17(29)20(30-14)27-11-26-15-18(22)24-10-25-19(15)27/h1-6,10-11,14,16-17,20,23,28-29H,7,9H2,(H2,22,24,25)/f/h22H2

InChI_3D 1S/C20H21N7O3/c21-8-13-5-3-12(4-6-13)2-1-7-23-9-14-16(28)17(29)20(30-14)27-11-26-15-18(22)24-10-25-19(15)27/h1-6,10-11,14,16-17,20,23,28-29H,7,9H2,(H2,22,24,25)/b2-1+/t14-,16-,17-,20-/m1/s1

AuxInfo 1/1/N:14,13,4,5,2,3,19,1,20,6,7,9,8,17,10,15,16,12,11,18,21,26,27,23,22,24,25,29,30,28/E:(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;s14;s17;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s19s20;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s26;s26;s27;s29;s30;/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;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;-6.9618,-9.0096,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;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;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;.5381,-6.9694,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5186494_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p0.sdf

Formula	C₂₀H₂₁N₇O₃
MW	407.43
InChIKey	QWFMWHMZZWKEJB-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.47
logP	1.17448
PSA	155.13
MR	108.255
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.66815
PM7_Total_Energy_ev	-4926.95341
PM7_Electronic_Energy_ev	-40829.68634
PM7_Dipole_Debye	6.2755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.85
PM7_COSMO_Area_square_ang	412.45
PM7_COSMO_Volue_cubic_ang	477.65
PM7_Electron_Affinity_ev	0.85
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.388
PM7_Global_Hardness_ev	4.194
PM7_Global_Softness_ev	0.23843586075345732
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.0485
PM7_Electrophilicity_ev	3.0331349546971866
OPENEYE_Name	4-[(~{E})-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methylamino]prop-1-enyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)C=CCNCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/CNC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
InChI	1/C20H21N7O3/c21-8-13-5-3-12(4-6-13)2-1-7-23-9-14-16(28)17(29)20(30-14)27-11-26-15-18(22)24-10-25-19(15)27/h1-6,10-11,14,16-17,20,23,28-29H,7,9H2,(H2,22,24,25)/f/h22H2
InChI_3D	1S/C20H21N7O3/c21-8-13-5-3-12(4-6-13)2-1-7-23-9-14-16(28)17(29)20(30-14)27-11-26-15-18(22)24-10-25-19(15)27/h1-6,10-11,14,16-17,20,23,28-29H,7,9H2,(H2,22,24,25)/b2-1+/t14-,16-,17-,20-/m1/s1
AuxInfo	1/1/N:14,13,4,5,2,3,19,1,20,6,7,9,8,17,10,15,16,12,11,18,21,26,27,23,22,24,25,29,30,28/E:(3,4)(5,6)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;s14;s17;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s19s20;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s20;s20;s26;s26;s27;s29;s30;/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;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;.512,-5.6468,0;-6.9618,-9.0096,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;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;.9876,-5.8011,0;.0365,-5.4925,0;-.433,1.25,0;.433,1.25,0;.5381,-6.9694,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5186494_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186494_p0.sdf