CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12762 (10547)

Formula C₂₁H₃₅N₈O₆P

MW 526.53

InChIKey ANSPEDQTHURSFQ-DYSPZZCJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 14

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.81

logP 2.6684

PSA 194.42

MR 133.401

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.66283

PM7_Total_Energy_ev -6488.25235

PM7_Electronic_Energy_ev -63850.8308

PM7_Dipole_Debye 2.60491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.45

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 497.6

PM7_COSMO_Volue_cubic_ang 642.15

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 8.45

PM7_Energy_Gap_ev 8.413

PM7_Global_Hardness_ev 4.2065

PM7_Global_Softness_ev 0.23772732675621064

PM7_Chemical_Potential_ev -4.2435

PM7_Electronigativity_ev 4.2435

PM7_Back_Donation_Energy_ev -1.051625

PM7_Electrophilicity_ev 2.1404127243551647

OPENEYE_Name ethyl (2~{S})-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1~{S})-2-ethoxy-1-methyl-2-oxo-ethyl]amino]phosphoryl]amino]propanoate

SMILES c1nc2c(n1CCOCP(=O)(NC(C(=O)OCC)C)NC(C(=O)OCC)C)nc(nc2NC3CC3)N

Canonical_SMILES CCOC(=O)[C@@H](N[P@](=O)(N[C@H](C(=O)OCC)C)COCCn1cnc2c1nc(N)nc2NC1CC1)C

InChI 1/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/f/h24,27-28H,22H2

InChI_3D 1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1

AuxInfo 1/1/N:11,12,13,14,16,17,8,9,15,18,1,19,20,21,10,2,4,3,6,7,5,26,22,27,24,23,28,29,25,30,31,32,35,33,34,36/E:(1,2)(3,4)(5,6)(7,8)(13,14)(19,20)(27,28)(30,31)(34,35)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s8;s8s9;;;;;;s11;s12;s15;;s6s13;s7s14;d1s2;s3d5;d4s5;s1s3s15;s5;s4s10;s20;s21;d6;d7;;s6s16;s7s17;s18s19;s19s28s29d32;s1;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s26;s27;s28;s29;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.734,-6.1987,0;1.2335,-7.6608,0;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;8.0505,-4.9205,0;-1.0318,-6.2938,0;5.808,-7.611,0;2.0037,-8.8469,0;2.1348,-2.7774,0;7.3813,-5.6636,0;-.0536,-6.5018,0;2.4437,-3.7284,0;3.0617,-5.6306,0;5.0648,-6.9419,0;2.2116,-7.8688,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;4.3217,-6.2727,0;2.4196,-6.8906,0;5.425,-5.2477,0;.5643,-8.4039,0;3.6796,-7.5327,0;6.7121,-6.4067,0;.9245,-6.7097,0;2.7527,-4.6795,0;3.3707,-6.5817,0;2.9178,-1.0115,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;8.422,-5.2551,0;7.6789,-4.5859,0;8.3851,-4.5489,0;-.9278,-5.8047,0;-1.1357,-6.7829,0;-1.5208,-6.1898,0;5.4734,-7.9826,0;6.1425,-7.2395,0;6.1795,-7.9456,0;1.5146,-8.7429,0;2.4927,-8.9509,0;1.8997,-9.336,0;1.6592,-2.9319,0;2.6103,-2.6229,0;7.0098,-5.329,0;7.7529,-5.9982,0;-.1576,-6.9908,0;.0504,-6.0127,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5861,-5.7851,0;3.5372,-5.4761,0;4.7303,-7.3134,0;2.7007,-7.9727,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.433,1.25,0;4.4257,-5.7836,0;2.048,-6.556,0;

Duplicates DB12762

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12762.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12762.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12762.sdf

Formula	C₂₁H₃₅N₈O₆P
MW	526.53
InChIKey	ANSPEDQTHURSFQ-DYSPZZCJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	14
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.81
logP	2.6684
PSA	194.42
MR	133.401
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.66283
PM7_Total_Energy_ev	-6488.25235
PM7_Electronic_Energy_ev	-63850.8308
PM7_Dipole_Debye	2.60491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.45
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	497.6
PM7_COSMO_Volue_cubic_ang	642.15
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	8.45
PM7_Energy_Gap_ev	8.413
PM7_Global_Hardness_ev	4.2065
PM7_Global_Softness_ev	0.23772732675621064
PM7_Chemical_Potential_ev	-4.2435
PM7_Electronigativity_ev	4.2435
PM7_Back_Donation_Energy_ev	-1.051625
PM7_Electrophilicity_ev	2.1404127243551647
OPENEYE_Name	ethyl (2~{S})-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1~{S})-2-ethoxy-1-methyl-2-oxo-ethyl]amino]phosphoryl]amino]propanoate
SMILES	c1nc2c(n1CCOCP(=O)(NC(C(=O)OCC)C)NC(C(=O)OCC)C)nc(nc2NC3CC3)N
Canonical_SMILES	CCOC(=O)[C@@H](N[P@](=O)(N[C@H](C(=O)OCC)C)COCCn1cnc2c1nc(N)nc2NC1CC1)C
InChI	1/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/f/h24,27-28H,22H2
InChI_3D	1S/C21H35N8O6P/c1-5-34-19(30)13(3)27-36(32,28-14(4)20(31)35-6-2)12-33-10-9-29-11-23-16-17(24-15-7-8-15)25-21(22)26-18(16)29/h11,13-15H,5-10,12H2,1-4H3,(H2,27,28,32)(H3,22,24,25,26)/t13-,14-/m0/s1
AuxInfo	1/1/N:11,12,13,14,16,17,8,9,15,18,1,19,20,21,10,2,4,3,6,7,5,26,22,27,24,23,28,29,25,30,31,32,35,33,34,36/E:(1,2)(3,4)(5,6)(7,8)(13,14)(19,20)(27,28)(30,31)(34,35)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s8;s8s9;;;;;;s11;s12;s15;;s6s13;s7s14;d1s2;s3d5;d4s5;s1s3s15;s5;s4s10;s20;s21;d6;d7;;s6s16;s7s17;s18s19;s19s28s29d32;s1;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s26;s26;s27;s28;s29;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;5.734,-6.1987,0;1.2335,-7.6608,0;-.524,2.4417,0;-1.5089,2.2684,0;-.866,1.5,0;8.0505,-4.9205,0;-1.0318,-6.2938,0;5.808,-7.611,0;2.0037,-8.8469,0;2.1348,-2.7774,0;7.3813,-5.6636,0;-.0536,-6.5018,0;2.4437,-3.7284,0;3.0617,-5.6306,0;5.0648,-6.9419,0;2.2116,-7.8688,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;4.3217,-6.2727,0;2.4196,-6.8906,0;5.425,-5.2477,0;.5643,-8.4039,0;3.6796,-7.5327,0;6.7121,-6.4067,0;.9245,-6.7097,0;2.7527,-4.6795,0;3.3707,-6.5817,0;2.9178,-1.0115,0;-.524,2.9417,0;-.0316,2.3551,0;-1.9422,2.0189,0;-1.6796,2.7384,0;-1.1877,1.1172,0;8.422,-5.2551,0;7.6789,-4.5859,0;8.3851,-4.5489,0;-.9278,-5.8047,0;-1.1357,-6.7829,0;-1.5208,-6.1898,0;5.4734,-7.9826,0;6.1425,-7.2395,0;6.1795,-7.9456,0;1.5146,-8.7429,0;2.4927,-8.9509,0;1.8997,-9.336,0;1.6592,-2.9319,0;2.6103,-2.6229,0;7.0098,-5.329,0;7.7529,-5.9982,0;-.1576,-6.9908,0;.0504,-6.0127,0;1.9682,-3.8829,0;2.9193,-3.574,0;2.5861,-5.7851,0;3.5372,-5.4761,0;4.7303,-7.3134,0;2.7007,-7.9727,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;.433,1.25,0;4.4257,-5.7836,0;2.048,-6.556,0;
Duplicates	DB12762
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12762.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12762.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12762.sdf