CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08437_p7 (8040)

Formula C₂₂H₃₀N₇O₅

MW 472.52

InChIKey RXWNCPJZOCPEPQ-NIQBRZNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.68

logP -1.1196

PSA 162.5

MR 123.681

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.13428

PM7_Total_Energy_ev -5879.43709

PM7_Electronic_Energy_ev -55404.27642

PM7_Dipole_Debye 19.05326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.25

PM7_LUMO_Energy_ev -3.838

PM7_COSMO_Area_square_ang 443.56

PM7_COSMO_Volue_cubic_ang 559.46

PM7_Electron_Affinity_ev 3.838

PM7_Ionization_Energy_ev 10.25

PM7_Energy_Gap_ev 6.412

PM7_Global_Hardness_ev 3.206

PM7_Global_Softness_ev 0.3119151590767311

PM7_Chemical_Potential_ev -7.044

PM7_Electronigativity_ev 7.044

PM7_Back_Donation_Energy_ev -0.8015

PM7_Electrophilicity_ev 7.738293200249532

OPENEYE_Name [(1~{S})-2-[[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1cc(ccc1CC(C(=O)NC2C(C(OC2CO)n3cnc4c3ncnc4N(C)C)O)[NH3+])OC

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)[NH3+])O)n1cnc2c1ncnc2N(C)C

InChI 1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/fC22H30N7O5/h23,27H/q+1

InChI_3D 1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,20,21,5,6,7,9,22,15,13,8,14,11,10,12,16,27,24,23,25,28,29,26,33,32,30,34,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;;;;s7;s15;s12s20;d5s10;s5d11;d6s8;s6s10s16;s22;s12s13;s11s17s18;d12;s15s16;s14;s21;s9s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s27;s27;s28;s32;s33;s27;/rC:1.916,-8.5119,0;3.3198,-9.5316,0;1.3253,-9.3253,0;2.7291,-10.3449,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.9103,-8.6192,0;.868,-.5079,0;1.7288,-10.2458,0;.868,-1.515,0;;3.2765,-6.4134,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.866,1.5,0;-.866,1.5,0;.1466,-10.9506,0;3.4979,-7.8101,0;-.6605,-3.6225,0;4.0856,-7.001,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;4.6733,-6.1919,0;3.3809,-5.4188,0;0,1,0;2.363,-6.8202,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.1411,-11.0549,0;1.7132,-8.0549,0;3.8171,-9.583,0;.8282,-9.2716,0;2.9338,-10.801,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.1988,-10.4533,0;.0944,-11.4478,0;-.3507,-10.8984,0;3.9025,-8.104,0;3.0934,-7.5163,0;-.7633,-4.1119,0;-.5577,-3.1332,0;4.4902,-7.2949,0;5.0778,-6.4858,0;4.2687,-5.8981,0;3.8376,-5.2154,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;4.9671,-5.7874,0;

Duplicates DB08437_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p7.sdf

Formula	C₂₂H₃₀N₇O₅
MW	472.52
InChIKey	RXWNCPJZOCPEPQ-NIQBRZNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.68
logP	-1.1196
PSA	162.5
MR	123.681
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.13428
PM7_Total_Energy_ev	-5879.43709
PM7_Electronic_Energy_ev	-55404.27642
PM7_Dipole_Debye	19.05326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.25
PM7_LUMO_Energy_ev	-3.838
PM7_COSMO_Area_square_ang	443.56
PM7_COSMO_Volue_cubic_ang	559.46
PM7_Electron_Affinity_ev	3.838
PM7_Ionization_Energy_ev	10.25
PM7_Energy_Gap_ev	6.412
PM7_Global_Hardness_ev	3.206
PM7_Global_Softness_ev	0.3119151590767311
PM7_Chemical_Potential_ev	-7.044
PM7_Electronigativity_ev	7.044
PM7_Back_Donation_Energy_ev	-0.8015
PM7_Electrophilicity_ev	7.738293200249532
OPENEYE_Name	[(1~{S})-2-[[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1cc(ccc1CC(C(=O)NC2C(C(OC2CO)n3cnc4c3ncnc4N(C)C)O)[NH3+])OC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)[NH3+])O)n1cnc2c1ncnc2N(C)C
InChI	1/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/fC22H30N7O5/h23,27H/q+1
InChI_3D	1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/p+1/t14-,15+,16+,18+,22+/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,20,21,5,6,7,9,22,15,13,8,14,11,10,12,16,27,24,23,25,28,29,26,33,32,30,34,31/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;;s3d4;d8;s8;;;s13;s13;s14;;;;s7;s15;s12s20;d5s10;s5d11;d6s8;s6s10s16;s22;s12s13;s11s17s18;d12;s15s16;s14;s21;s9s19;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s27;s27;s28;s32;s33;s27;/rC:1.916,-8.5119,0;3.3198,-9.5316,0;1.3253,-9.3253,0;2.7291,-10.3449,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.9103,-8.6192,0;.868,-.5079,0;1.7288,-10.2458,0;.868,-1.515,0;;3.2765,-6.4134,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;.866,1.5,0;-.866,1.5,0;.1466,-10.9506,0;3.4979,-7.8101,0;-.6605,-3.6225,0;4.0856,-7.001,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;4.6733,-6.1919,0;3.3809,-5.4188,0;0,1,0;2.363,-6.8202,0;1.1523,-2.9869,0;4.0507,-2.6177,0;-1.6392,-3.417,0;1.1411,-11.0549,0;1.7132,-8.0549,0;3.8171,-9.583,0;.8282,-9.2716,0;2.9338,-10.801,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;1.116,1.067,0;1.299,1.75,0;.616,1.933,0;-.616,1.933,0;-1.116,1.067,0;-1.299,1.75,0;.1988,-10.4533,0;.0944,-11.4478,0;-.3507,-10.8984,0;3.9025,-8.104,0;3.0934,-7.5163,0;-.7633,-4.1119,0;-.5577,-3.1332,0;4.4902,-7.2949,0;5.0778,-6.4858,0;4.2687,-5.8981,0;3.8376,-5.2154,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;4.9671,-5.7874,0;
Duplicates	DB08437_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p7.sdf