CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196900_p7 (2539750)

Formula C₂₁H₂₄N₇O₃

MW 422.47

InChIKey STZLKTAYEBSAKF-XTHSYFJHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.52

logP -0.29132

PSA 147.54

MR 114.414

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.52349

PM7_Total_Energy_ev -5083.77698

PM7_Electronic_Energy_ev -44895.86208

PM7_Dipole_Debye 17.42219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.294

PM7_LUMO_Energy_ev -4.227

PM7_COSMO_Area_square_ang 417.46

PM7_COSMO_Volue_cubic_ang 504.94

PM7_Electron_Affinity_ev 4.227

PM7_Ionization_Energy_ev 11.294

PM7_Energy_Gap_ev 7.067

PM7_Global_Hardness_ev 3.5335

PM7_Global_Softness_ev 0.28300551860761286

PM7_Chemical_Potential_ev -7.7605

PM7_Electronigativity_ev 7.7605

PM7_Back_Donation_Energy_ev -0.883375

PM7_Electrophilicity_ev 8.522054655440781

OPENEYE_Name (~{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]-methyl-ammonium

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

InChI 1/C21H23N7O3/c1-27(8-2-3-13-4-6-14(9-22)7-5-13)10-15-17(29)18(30)21(31-15)28-12-26-16-19(23)24-11-25-20(16)28/h2-7,11-12,15,17-18,21,29-30H,8,10H2,1H3,(H2,23,24,25)/p+1/fC21H24N7O3/h27H,23H2/q+1

InChI_3D 1S/C21H23N7O3/c1-27(8-2-3-13-4-6-14(9-22)7-5-13)10-15-17(29)18(30)21(31-15)28-12-26-16-19(23)24-11-25-20(16)28/h2-7,11-12,15,17-18,21,29-30H,8,10H2,1H3,(H2,23,24,25)/p+1/b3-2+/t15-,17-,18-,21-/m1/s1

AuxInfo 1/1/N:19,14,13,4,5,2,3,20,1,21,6,7,9,8,17,10,15,16,12,11,18,22,27,24,23,25,28,26,30,31,29/E:(4,5)(6,7)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;;s14;s17;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s19s20s21;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s27;s27;s30;s31;s28;/rC:9.0718,1.041,0;8.8925,-.6803,0;7.4894,.3402,0;8.3013,-1.4932,0;6.8982,-.4727,0;-.868,-1.5137,0;2.4178,-1.0115,0;8.4836,.2323,0;7.3011,-1.3936,0;.868,-.5079,0;.868,-1.515,0;;6.7129,-2.2023,0;7.1192,-3.116,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;5.3546,-5.5422,0;6.531,-3.9247,0;5.1341,-4.1453,0;9.66,1.8497,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.9428,-4.7335,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;9.3899,-.7321,0;7.287,.7974,0;8.5058,-1.9495,0;6.4011,-.4187,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;6.2157,-2.1498,0;7.6164,-3.1685,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;5.7589,-5.8363,0;4.9502,-5.2481,0;5.0605,-5.9465,0;6.9353,-4.2188,0;6.1266,-3.6306,0;4.84,-4.5496,0;5.4282,-3.7409,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;6.3471,-5.0276,0;

Duplicates CHEMBL5196900_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p7.sdf

Formula	C₂₁H₂₄N₇O₃
MW	422.47
InChIKey	STZLKTAYEBSAKF-XTHSYFJHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.52
logP	-0.29132
PSA	147.54
MR	114.414
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.52349
PM7_Total_Energy_ev	-5083.77698
PM7_Electronic_Energy_ev	-44895.86208
PM7_Dipole_Debye	17.42219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.294
PM7_LUMO_Energy_ev	-4.227
PM7_COSMO_Area_square_ang	417.46
PM7_COSMO_Volue_cubic_ang	504.94
PM7_Electron_Affinity_ev	4.227
PM7_Ionization_Energy_ev	11.294
PM7_Energy_Gap_ev	7.067
PM7_Global_Hardness_ev	3.5335
PM7_Global_Softness_ev	0.28300551860761286
PM7_Chemical_Potential_ev	-7.7605
PM7_Electronigativity_ev	7.7605
PM7_Back_Donation_Energy_ev	-0.883375
PM7_Electrophilicity_ev	8.522054655440781
OPENEYE_Name	(~{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]-methyl-ammonium
SMILES	C(#N)c1ccc(cc1)C=CC[NH+](C)CC2C(C(C(O2)n3cnc4c3ncnc4N)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)C
InChI	1/C21H23N7O3/c1-27(8-2-3-13-4-6-14(9-22)7-5-13)10-15-17(29)18(30)21(31-15)28-12-26-16-19(23)24-11-25-20(16)28/h2-7,11-12,15,17-18,21,29-30H,8,10H2,1H3,(H2,23,24,25)/p+1/fC21H24N7O3/h27H,23H2/q+1
InChI_3D	1S/C21H23N7O3/c1-27(8-2-3-13-4-6-14(9-22)7-5-13)10-15-17(29)18(30)21(31-15)28-12-26-16-19(23)24-11-25-20(16)28/h2-7,11-12,15,17-18,21,29-30H,8,10H2,1H3,(H2,23,24,25)/p+1/b3-2+/t15-,17-,18-,21-/m1/s1
AuxInfo	1/1/N:19,14,13,4,5,2,3,20,1,21,6,7,9,8,17,10,15,16,12,11,18,22,27,24,23,25,28,26,30,31,29/E:(4,5)(6,7)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;s1s2d3;s4d5;;d10;s10;s9;w13;;s15;s15;s16;;s14;s17;t1;d6s11;s6d12;d7s10;s7s11s18;s12;s19s20s21;s17s18;s15;s16;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s21;s21;s27;s27;s30;s31;s28;/rC:9.0718,1.041,0;8.8925,-.6803,0;7.4894,.3402,0;8.3013,-1.4932,0;6.8982,-.4727,0;-.868,-1.5137,0;2.4178,-1.0115,0;8.4836,.2323,0;7.3011,-1.3936,0;.868,-.5079,0;.868,-1.515,0;;6.7129,-2.2023,0;7.1192,-3.116,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;5.3546,-5.5422,0;6.531,-3.9247,0;5.1341,-4.1453,0;9.66,1.8497,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.9428,-4.7335,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;9.3899,-.7321,0;7.287,.7974,0;8.5058,-1.9495,0;6.4011,-.4187,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;6.2157,-2.1498,0;7.6164,-3.1685,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.0543,-2.7452,0;1.6458,-2.8816,0;5.7589,-5.8363,0;4.9502,-5.2481,0;5.0605,-5.9465,0;6.9353,-4.2188,0;6.1266,-3.6306,0;4.84,-4.5496,0;5.4282,-3.7409,0;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;6.3471,-5.0276,0;
Duplicates	CHEMBL5196900_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196900_p7.sdf