CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193861_p7 (2536413)

Formula C₂₄H₂₇N₇O₅

MW 493.52

InChIKey XLRSXPKNXWBDIP-FDOZHXTINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 12

HB_Donor 5

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 0.64

logP -0.05632

PSA 184.84

MR 130.607

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.32641

PM7_Total_Energy_ev -6089.35523

PM7_Electronic_Energy_ev -60785.67126

PM7_Dipole_Debye 10.9718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -1.292

PM7_COSMO_Area_square_ang 420.72

PM7_COSMO_Volue_cubic_ang 588.33

PM7_Electron_Affinity_ev 1.292

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 7.793

PM7_Global_Hardness_ev 3.8965

PM7_Global_Softness_ev 0.25664057487488773

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -0.974125

PM7_Electrophilicity_ev 3.4544504362889774

OPENEYE_Name 4-[(~{R})-[(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]ammonio]butanoate

SMILES C(#N)c1ccc(cc1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCC(=O)[O-]

Canonical_SMILES N#Cc1ccc(cc1)/C=C/C[N@H+](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/h30H,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)/p+1/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:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s31;/rC:-6.2564,-5.4125,0;-4.5643,-5.0495,0;-5.0998,-6.6998,0;-3.6082,-5.3597,0;-4.1436,-7.01,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.3053,-5.7211,0;-3.393,-6.3415,0;.868,-.5079,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;-1.0311,-10.4027,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;-.7224,-9.4515,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-7.2076,-5.1039,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-2.0091,-10.611,0;1.1523,-2.9869,0;-.3616,-11.1456,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6692,-4.5606,0;-5.4717,-7.034,0;-3.2377,-5.0239,0;-4.0409,-7.4994,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5934,-5.8138,0;-.9021,-6.7649,0;-1.198,-9.2972,0;-.2468,-9.6058,0;.9876,-5.8011,0;.0365,-5.4925,0;-.8894,-8.346,0;.0618,-8.6547,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.679,-6.7523,0;

Duplicates CHEMBL5193861_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p7.sdf

Formula	C₂₄H₂₇N₇O₅
MW	493.52
InChIKey	XLRSXPKNXWBDIP-FDOZHXTINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	12
HB_Donor	5
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	0.64
logP	-0.05632
PSA	184.84
MR	130.607
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.32641
PM7_Total_Energy_ev	-6089.35523
PM7_Electronic_Energy_ev	-60785.67126
PM7_Dipole_Debye	10.9718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-1.292
PM7_COSMO_Area_square_ang	420.72
PM7_COSMO_Volue_cubic_ang	588.33
PM7_Electron_Affinity_ev	1.292
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	7.793
PM7_Global_Hardness_ev	3.8965
PM7_Global_Softness_ev	0.25664057487488773
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-0.974125
PM7_Electrophilicity_ev	3.4544504362889774
OPENEYE_Name	4-[(~{R})-[(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]ammonio]butanoate
SMILES	C(#N)c1ccc(cc1)C=CC[NH+](CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)CCCC(=O)[O-]
Canonical_SMILES	N#Cc1ccc(cc1)/C=C/C[N@H+](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/h30H,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)/p+1/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:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;s36;s31;/rC:-6.2564,-5.4125,0;-4.5643,-5.0495,0;-5.0998,-6.6998,0;-3.6082,-5.3597,0;-4.1436,-7.01,0;-.868,-1.5137,0;2.4178,-1.0115,0;-5.3053,-5.7211,0;-3.393,-6.3415,0;.868,-.5079,0;.868,-1.515,0;;-2.4418,-6.6502,0;-1.6989,-5.9807,0;-1.0311,-10.4027,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.7478,-6.2894,0;-.7224,-9.4515,0;.512,-5.6468,0;-.4138,-8.5003,0;-.1052,-7.5492,0;-7.2076,-5.1039,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;.2034,-6.598,0;-2.0091,-10.611,0;1.1523,-2.9869,0;-.3616,-11.1456,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-4.6692,-4.5606,0;-5.4717,-7.034,0;-3.2377,-5.0239,0;-4.0409,-7.4994,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-2.3377,-7.1392,0;-1.8031,-5.4917,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-.5934,-5.8138,0;-.9021,-6.7649,0;-1.198,-9.2972,0;-.2468,-9.6058,0;.9876,-5.8011,0;.0365,-5.4925,0;-.8894,-8.346,0;.0618,-8.6547,0;-.5808,-7.3948,0;.3704,-7.7035,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;.679,-6.7523,0;
Duplicates	CHEMBL5193861_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193861_p7.sdf