CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193861_p0 (2536412)

Formula C₂₄H₂₇N₇O₅

MW 493.52

InChIKey XLRSXPKNXWBDIP-ZXMJALQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.07

logP 1.36078

PSA 183.64

MR 129.349

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.82839

PM7_Total_Energy_ev -6090.50406

PM7_Electronic_Energy_ev -58857.87956

PM7_Dipole_Debye 5.40552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.364

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 439.86

PM7_COSMO_Volue_cubic_ang 589.93

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 9.364

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.186

PM7_Electronigativity_ev 5.186

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.218596936333174

OPENEYE_Name 4-[[(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]butanoic acid

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

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

InChI 1/C24H27N7O5/c25-11-16-7-5-15(6-8-16)3-1-9-30(10-2-4-18(32)33)12-17-20(34)21(35)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31/h1,3,5-8,13-14,17,20-21,24,34-35H,2,4,9-10,12H2,(H,32,33)(H2,26,27,28)/f/h32H,26H2

InChI_3D 1S/C24H27N7O5/c25-11-16-7-5-15(6-8-16)3-1-9-30(10-2-4-18(32)33)12-17-20(34)21(35)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31/h1,3,5-8,13-14,17,20-21,24,34-35H,2,4,9-10,12H2,(H,32,33)(H2,26,27,28)/b3-1+/t17-,20-,21-,24-/m1/s1

AuxInfo 1/1/N:14,23,13,21,4,5,2,3,20,24,1,22,6,7,9,8,18,15,10,16,17,12,11,19,25,30,27,26,28,31,29,32,34,35,36,33/E:(5,6)(7,8)(32,33)/F:14,23,13,21,4,5,2,3,20,24,1,22,6,7,9,8,18,15,10,16,17,12,11,19,25,30,27,26,28,31,29,34,32,35,36,33/E:(5,6)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s15;s18;s21;s23;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s20s22s24;d15;s18s19;s15;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s34;s35;s36;/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;2.8812,-9.5694,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;2.2117,-8.8266,0;.512,-5.6468,0;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;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;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;1.8403,-9.1613,0;2.5832,-8.4919,0;.9876,-5.8011,0;.0365,-5.4925,0;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;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;

Duplicates CHEMBL5193861_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p0.sdf

Formula	C₂₄H₂₇N₇O₅
MW	493.52
InChIKey	XLRSXPKNXWBDIP-ZXMJALQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.07
logP	1.36078
PSA	183.64
MR	129.349
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.82839
PM7_Total_Energy_ev	-6090.50406
PM7_Electronic_Energy_ev	-58857.87956
PM7_Dipole_Debye	5.40552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.364
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	439.86
PM7_COSMO_Volue_cubic_ang	589.93
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	9.364
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.186
PM7_Electronigativity_ev	5.186
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.218596936333174
OPENEYE_Name	4-[[(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]butanoic acid
SMILES	C(#N)c1ccc(cc1)C=CCN(CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCC(=O)O
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCC(=O)O
InChI	1/C24H27N7O5/c25-11-16-7-5-15(6-8-16)3-1-9-30(10-2-4-18(32)33)12-17-20(34)21(35)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31/h1,3,5-8,13-14,17,20-21,24,34-35H,2,4,9-10,12H2,(H,32,33)(H2,26,27,28)/f/h32H,26H2
InChI_3D	1S/C24H27N7O5/c25-11-16-7-5-15(6-8-16)3-1-9-30(10-2-4-18(32)33)12-17-20(34)21(35)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31/h1,3,5-8,13-14,17,20-21,24,34-35H,2,4,9-10,12H2,(H,32,33)(H2,26,27,28)/b3-1+/t17-,20-,21-,24-/m1/s1
AuxInfo	1/1/N:14,23,13,21,4,5,2,3,20,24,1,22,6,7,9,8,18,15,10,16,17,12,11,19,25,30,27,26,28,31,29,32,34,35,36,33/E:(5,6)(7,8)(32,33)/F:14,23,13,21,4,5,2,3,20,24,1,22,6,7,9,8,18,15,10,16,17,12,11,19,25,30,27,26,28,31,29,34,32,35,36,33/E:(5,6)(7,8)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;;s16;s16;s17;s14;s15;s18;s21;s23;t1;d6s11;s6d12;d7s10;s7s11s19;s12;s20s22s24;d15;s18s19;s15;s16;s17;s2;s3;s4;s5;s6;s7;s13;s14;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s30;s30;s34;s35;s36;/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;2.8812,-9.5694,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7746,-6.8063,0;2.2117,-8.8266,0;.512,-5.6468,0;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;.2034,-6.598,0;2.5726,-10.5206,0;1.1523,-2.9869,0;3.8592,-9.3611,0;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;1.8403,-9.1613,0;2.5832,-8.4919,0;.9876,-5.8011,0;.0365,-5.4925,0;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;4.194,-9.7326,0;3.3287,-5.9161,0;4.5074,-2.8213,0;
Duplicates	CHEMBL5193861_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p0.sdf