CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04754_t0 (5085)

Formula C₁₂H₁₆N₅O₈P

MW 389.26

InChIKey HYAPEMYRVFIHDJ-WBPQSQALNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 13

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.6

logP -1.5395

PSA 204.85

MR 83.833

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.10247

PM7_Total_Energy_ev -5159.52316

PM7_Electronic_Energy_ev -39306.09251

PM7_Dipole_Debye 17.07447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 329.88

PM7_COSMO_Volue_cubic_ang 387.16

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.272

PM7_Global_Hardness_ev 4.136

PM7_Global_Softness_ev 0.24177949709864605

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -1.034

PM7_Electrophilicity_ev 2.490633583172147

OPENEYE_Name [(2~{R},3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-amino-6-oxo-3~{H}-purin-9-yl)-6-(hydroxymethyl)-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid

SMILES c1nc2c(n1C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O)[nH]c(nc2=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O

InChI 1/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/f/h15,20-21H,13H2

InChI_3D 1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:11,12,1,8,10,2,6,7,3,4,9,5,17,13,16,14,15,23,18,19,24,25,22,20,21,26/E:(20,21,22)/F:11,12,1,8,10,2,6,7,3,4,9,5,17,13,16,14,15,23,18,24,25,19,22,20,21,26/E:(20,21)/rA:42cCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s10;d1s2;s4d5;s1s3s9;s3s5;s5;d4;;s6s10;s7s10;s8s9;s11;;;s12d19s24s25;s1;s6;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s17;s23;s24;s25;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.9492,-3.8272,0;3.2801,-3.0839,0;3.4491,-4.6933,0;2.3665,-3.4907,0;4.7663,-2.4215,0;2.9083,-6.3576,0;6.5163,-2.4209,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;7.5167,-3.4206,0;4.8717,-3.4215,0;3.7824,-2.2128,0;2.4709,-4.4853,0;2.5992,-7.3086,0;7.516,-1.4206,0;8.5163,-2.4203,0;7.5163,-2.4206,0;2.9178,-1.0115,0;4.2829,-4.1996,0;2.9455,-2.7124,0;3.9059,-4.8967,0;1.8774,-3.5946,0;4.8184,-1.9242,0;2.4327,-6.2031,0;3.3838,-6.5121,0;6.5165,-2.9209,0;6.5162,-1.9209,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.1101,-7.4126,0;7.9489,-1.1705,0;8.7665,-2.8532,0;

Duplicates DB04754_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t0.sdf

Formula	C₁₂H₁₆N₅O₈P
MW	389.26
InChIKey	HYAPEMYRVFIHDJ-WBPQSQALNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	13
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.6
logP	-1.5395
PSA	204.85
MR	83.833
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.10247
PM7_Total_Energy_ev	-5159.52316
PM7_Electronic_Energy_ev	-39306.09251
PM7_Dipole_Debye	17.07447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	329.88
PM7_COSMO_Volue_cubic_ang	387.16
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.272
PM7_Global_Hardness_ev	4.136
PM7_Global_Softness_ev	0.24177949709864605
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-1.034
PM7_Electrophilicity_ev	2.490633583172147
OPENEYE_Name	[(2~{R},3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-(2-amino-6-oxo-3~{H}-purin-9-yl)-6-(hydroxymethyl)-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid
SMILES	c1nc2c(n1C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O)[nH]c(nc2=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O
InChI	1/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/f/h15,20-21H,13H2
InChI_3D	1S/C12H16N5O8P/c13-12-15-9-6(10(19)16-12)14-3-17(9)11-8-7(4(1-18)23-11)24-5(25-8)2-26(20,21)22/h3-5,7-8,11,18H,1-2H2,(H2,20,21,22)(H3,13,15,16,19)/t4-,5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:11,12,1,8,10,2,6,7,3,4,9,5,17,13,16,14,15,23,18,19,24,25,22,20,21,26/E:(20,21,22)/F:11,12,1,8,10,2,6,7,3,4,9,5,17,13,16,14,15,23,18,24,25,19,22,20,21,26/E:(20,21)/rA:42cCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s10;d1s2;s4d5;s1s3s9;s3s5;s5;d4;;s6s10;s7s10;s8s9;s11;;;s12d19s24s25;s1;s6;s7;s8;s9;s10;s11;s11;s12;s12;s16;s17;s17;s23;s24;s25;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;3.9492,-3.8272,0;3.2801,-3.0839,0;3.4491,-4.6933,0;2.3665,-3.4907,0;4.7663,-2.4215,0;2.9083,-6.3576,0;6.5163,-2.4209,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;-1.7333,-2.0149,0;0,1,0;7.5167,-3.4206,0;4.8717,-3.4215,0;3.7824,-2.2128,0;2.4709,-4.4853,0;2.5992,-7.3086,0;7.516,-1.4206,0;8.5163,-2.4203,0;7.5163,-2.4206,0;2.9178,-1.0115,0;4.2829,-4.1996,0;2.9455,-2.7124,0;3.9059,-4.8967,0;1.8774,-3.5946,0;4.8184,-1.9242,0;2.4327,-6.2031,0;3.3838,-6.5121,0;6.5165,-2.9209,0;6.5162,-1.9209,0;-.0003,-2.5116,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.1101,-7.4126,0;7.9489,-1.1705,0;8.7665,-2.8532,0;
Duplicates	DB04754_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t0.sdf