CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08437_p0 (8039)

Formula C₂₂H₂₉N₇O₅

MW 471.52

InChIKey RXWNCPJZOCPEPQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 12

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -0.68

logP 0.2975

PSA 160.88

MR 122.424

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.05843

PM7_Total_Energy_ev -5872.25065

PM7_Electronic_Energy_ev -52712.54469

PM7_Dipole_Debye 3.5687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.531

PM7_LUMO_Energy_ev -0.308

PM7_COSMO_Area_square_ang 472.92

PM7_COSMO_Volue_cubic_ang 549.62

PM7_Electron_Affinity_ev 0.308

PM7_Ionization_Energy_ev 8.531

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.4195

PM7_Electronigativity_ev 4.4195

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.3752864222303294

OPENEYE_Name (2~{S})-2-amino-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide

SMILES c1cc(ccc1CC(C(=O)NC2C(C(OC2CO)n3cnc4c3ncnc4N(C)C)O)N)OC

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)N)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)/f/h27H

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)/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:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.9137,-9.365,0;.5882,-10.2336,0;-1.417,-10.2352,0;.085,-11.1038,0;-.868,-1.5137,0;2.4178,-1.0115,0;.0863,-9.3687,0;.868,-.5079,0;-.9202,-11.109,0;.868,-1.515,0;;1.5882,-6.7717,0;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;-2.4208,-11.9739,0;.5869,-8.503,0;-.6605,-3.6225,0;1.0876,-7.6373,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.9532,-8.138,0;1.0889,-5.9053,0;0,1,0;2.5882,-6.7724,0;1.1523,-2.9869,0;3.8056,-4.9457,0;-1.6392,-3.417,0;-1.4208,-11.9746,0;-1.1628,-8.9315,0;1.0882,-10.2333,0;-1.9169,-10.2333,0;.3359,-11.5362,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3695,-4.6842,0;3.039,-3.3518,0;.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;-2.4204,-11.4739,0;-2.4212,-12.4739,0;-2.9208,-11.9735,0;.1541,-8.2527,0;1.0198,-8.7533,0;-.7633,-4.1119,0;-.5577,-3.1332,0;.6548,-7.387,0;2.3864,-7.8883,0;1.9529,-8.638,0;.5889,-5.9049,0;4.2946,-4.8417,0;-1.9728,-3.7894,0;

Duplicates DB08437_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p0.sdf

Formula	C₂₂H₂₉N₇O₅
MW	471.52
InChIKey	RXWNCPJZOCPEPQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	12
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-0.68
logP	0.2975
PSA	160.88
MR	122.424
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.05843
PM7_Total_Energy_ev	-5872.25065
PM7_Electronic_Energy_ev	-52712.54469
PM7_Dipole_Debye	3.5687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.531
PM7_LUMO_Energy_ev	-0.308
PM7_COSMO_Area_square_ang	472.92
PM7_COSMO_Volue_cubic_ang	549.62
PM7_Electron_Affinity_ev	0.308
PM7_Ionization_Energy_ev	8.531
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.4195
PM7_Electronigativity_ev	4.4195
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.3752864222303294
OPENEYE_Name	(2~{S})-2-amino-~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide
SMILES	c1cc(ccc1CC(C(=O)NC2C(C(OC2CO)n3cnc4c3ncnc4N(C)C)O)N)OC
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)N)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)/f/h27H
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)/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:63cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.9137,-9.365,0;.5882,-10.2336,0;-1.417,-10.2352,0;.085,-11.1038,0;-.868,-1.5137,0;2.4178,-1.0115,0;.0863,-9.3687,0;.868,-.5079,0;-.9202,-11.109,0;.868,-1.515,0;;1.5882,-6.7717,0;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;-2.4208,-11.9739,0;.5869,-8.503,0;-.6605,-3.6225,0;1.0876,-7.6373,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;1.9532,-8.138,0;1.0889,-5.9053,0;0,1,0;2.5882,-6.7724,0;1.1523,-2.9869,0;3.8056,-4.9457,0;-1.6392,-3.417,0;-1.4208,-11.9746,0;-1.1628,-8.9315,0;1.0882,-10.2333,0;-1.9169,-10.2333,0;.3359,-11.5362,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.3695,-4.6842,0;3.039,-3.3518,0;.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;-2.4204,-11.4739,0;-2.4212,-12.4739,0;-2.9208,-11.9735,0;.1541,-8.2527,0;1.0198,-8.7533,0;-.7633,-4.1119,0;-.5577,-3.1332,0;.6548,-7.387,0;2.3864,-7.8883,0;1.9529,-8.638,0;.5889,-5.9049,0;4.2946,-4.8417,0;-1.9728,-3.7894,0;
Duplicates	DB08437_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08437_p0.sdf