CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04754_t1 (5086)

Formula C₁₂H₁₄N₅O₈P

MW 387.25

InChIKey HYAPEMYRVFIHDJ-OTGVQKOLNA-L

Entry_Date 2023-09-01

Net_Charge -2

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 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.93

logP -1.5395

PSA 204.85

MR 83.833

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -283.25165

PM7_Total_Energy_ev -5132.29083

PM7_Electronic_Energy_ev -38485.22357

PM7_Dipole_Debye 22.58343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.551

PM7_LUMO_Energy_ev 5.081

PM7_COSMO_Area_square_ang 322.35

PM7_COSMO_Volue_cubic_ang 382.48

PM7_Electron_Affinity_ev -5.081

PM7_Ionization_Energy_ev 0.551

PM7_Energy_Gap_ev 5.632

PM7_Global_Hardness_ev 2.816

PM7_Global_Softness_ev 0.35511363636363635

PM7_Chemical_Potential_ev 2.265

PM7_Electronigativity_ev -2.265

PM7_Back_Donation_Energy_ev -0.704

PM7_Electrophilicity_ev 0.9109064275568182

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

SMILES c1nc2c(n1C3C4C(C(O3)CO)OC(O4)CP(=O)([O-])[O-])nc([nH]c2=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)n1cnc2c1nc(N)[nH]c2=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)/p-2/fC12H14N5O8P/h16H,13H2/q-2

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:m/E:m/rA:40cCCCCCCCCCCCCNNNNNOOOOOOO-O-PHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s10;d1s2;s4s5;s1s3s9;s3d5;s5;d4;;s6s10;s7s10;s8s9;s11;;;s12d19s24s25;s1;s6;s7;s8;s9;s10;s11;s11;s12;s12;s14;s17;s17;s23;/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;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.1101,-7.4126,0;

Duplicates DB04754_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t1.sdf

Formula	C₁₂H₁₄N₅O₈P
MW	387.25
InChIKey	HYAPEMYRVFIHDJ-OTGVQKOLNA-L
Entry_Date	2023-09-01
Net_Charge	-2
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	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.93
logP	-1.5395
PSA	204.85
MR	83.833
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-283.25165
PM7_Total_Energy_ev	-5132.29083
PM7_Electronic_Energy_ev	-38485.22357
PM7_Dipole_Debye	22.58343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.551
PM7_LUMO_Energy_ev	5.081
PM7_COSMO_Area_square_ang	322.35
PM7_COSMO_Volue_cubic_ang	382.48
PM7_Electron_Affinity_ev	-5.081
PM7_Ionization_Energy_ev	0.551
PM7_Energy_Gap_ev	5.632
PM7_Global_Hardness_ev	2.816
PM7_Global_Softness_ev	0.35511363636363635
PM7_Chemical_Potential_ev	2.265
PM7_Electronigativity_ev	-2.265
PM7_Back_Donation_Energy_ev	-0.704
PM7_Electrophilicity_ev	0.9109064275568182
OPENEYE_Name	9-[(2~{R},3~{a}~{R},4~{R},6~{R},6~{a}~{R})-6-(hydroxymethyl)-2-(phosphonatomethyl)-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1~{H}-purin-6-one
SMILES	c1nc2c(n1C3C4C(C(O3)CO)OC(O4)CP(=O)([O-])[O-])nc([nH]c2=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)n1cnc2c1nc(N)[nH]c2=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)/p-2/fC12H14N5O8P/h16H,13H2/q-2
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:m/E:m/rA:40cCCCCCCCCCCCCNNNNNOOOOOOO-O-PHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;s8;s10;d1s2;s4s5;s1s3s9;s3d5;s5;d4;;s6s10;s7s10;s8s9;s11;;;s12d19s24s25;s1;s6;s7;s8;s9;s10;s11;s11;s12;s12;s14;s17;s17;s23;/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;-1.3017,-.2592,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;2.1101,-7.4126,0;
Duplicates	DB04754_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04754_t1.sdf