CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04753_t0 (5083)

Formula C₁₃H₁₆N₃O₈P

MW 373.26

InChIKey ZOEDLCUBOBTIHG-NTLFAHLDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.89

logP -1.0288

PSA 176.8

MR 81.6983

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.15012

PM7_Total_Energy_ev -4910.69082

PM7_Electronic_Energy_ev -36396.87528

PM7_Dipole_Debye 9.50933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 321.96

PM7_COSMO_Volue_cubic_ang 377.73

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 2.1905076694272716

OPENEYE_Name [(2~{S},3~{a}~{S},4~{S},6~{R},6~{a}~{R})-6-(hydroxymethyl)-4-(4-oxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid

SMILES c1c(c2c([nH]1)c(=O)nc[nH]2)C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O

Canonical_SMILES OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)c1c[nH]c2c1[nH]cnc2=O

InChI 1/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/f/h15,19-20H

InChI_3D 1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1

AuxInfo 1/1/N:1,12,13,5,2,10,11,3,4,7,9,8,6,15,16,14,22,17,18,23,24,19,21,20,25/E:(19,20,21)/F:1,12,13,5,2,10,11,3,4,7,9,8,6,15,16,14,22,17,23,24,18,19,21,20,25/E:(19,20)/rA:41cCCCCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;;s10;s11;d5s6;s1s4;s3s5;d6;;s7s10;s8s11;s9s11;s12;;;s13d18s23s24;s1;s5;s7;s8;s9;s10;s11;s12;s12;s13;s13;s15;s16;s22;s23;s24;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.309,-.9511,0;.809,-1.8172,0;.1398,-2.5604,0;-.7738,-2.1536,0;1.626,-3.223,0;-1.3146,-3.8179,0;3.376,-3.2237,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-1.8258,2.8263,0;4.3764,-2.2241,0;-.6693,-1.159,0;1.7315,-2.223,0;.642,-3.4316,0;-1.6237,-4.7689,0;4.3755,-4.2241,0;5.376,-3.2245,0;4.376,-3.2241,0;1.092,.8148,0;-3.1265,.062,0;.7658,-.7477,0;1.1427,-1.4449,0;.6371,-2.6129,0;-1.2628,-2.0496,0;1.678,-3.7202,0;-.8391,-3.9724,0;-1.7902,-3.6633,0;3.3762,-2.7237,0;3.3758,-3.7237,0;.1545,2.1049,0;-1.8261,-.6853,0;-1.2891,-5.1405,0;4.8084,-4.4743,0;5.6261,-2.7916,0;

Duplicates DB04753_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04753_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04753_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04753_t0.sdf

Formula	C₁₃H₁₆N₃O₈P
MW	373.26
InChIKey	ZOEDLCUBOBTIHG-NTLFAHLDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.89
logP	-1.0288
PSA	176.8
MR	81.6983
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.15012
PM7_Total_Energy_ev	-4910.69082
PM7_Electronic_Energy_ev	-36396.87528
PM7_Dipole_Debye	9.50933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	321.96
PM7_COSMO_Volue_cubic_ang	377.73
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	2.1905076694272716
OPENEYE_Name	[(2~{S},3~{a}~{S},4~{S},6~{R},6~{a}~{R})-6-(hydroxymethyl)-4-(4-oxo-1,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]methylphosphonic acid
SMILES	c1c(c2c([nH]1)c(=O)nc[nH]2)C3C4C(C(O3)CO)OC(O4)CP(=O)(O)O
Canonical_SMILES	OC[C@H]1O[C@H]([C@H]2[C@@H]1O[C@H](O2)CP(=O)(O)O)c1c[nH]c2c1[nH]cnc2=O
InChI	1/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/f/h15,19-20H
InChI_3D	1S/C13H16N3O8P/c17-2-6-11-12(24-7(23-11)3-25(19,20)21)10(22-6)5-1-14-9-8(5)15-4-16-13(9)18/h1,4,6-7,10-12,14,17H,2-3H2,(H,15,16,18)(H2,19,20,21)/t6-,7-,10+,11-,12+/m1/s1
AuxInfo	1/1/N:1,12,13,5,2,10,11,3,4,7,9,8,6,15,16,14,22,17,18,23,24,19,21,20,25/E:(19,20,21)/F:1,12,13,5,2,10,11,3,4,7,9,8,6,15,16,14,22,17,23,24,18,19,21,20,25/E:(19,20)/rA:41cCCCCCCCCCCCCCNNNOOOOOOOOPHHHHHHHHHHHHHHHH/rB:d1;s2;d3;;s4;s2;s7;s8;s9;;s10;s11;d5s6;s1s4;s3s5;d6;;s7s10;s8s11;s9s11;s12;;;s13d18s23s24;s1;s5;s7;s8;s9;s10;s11;s12;s12;s13;s13;s15;s16;s22;s23;s24;/rC:.592,.8148,0;;-.9578,.3113,0;-.9578,1.3184,0;-2.6938,.3126,0;-1.8258,1.8263,0;.309,-.9511,0;.809,-1.8172,0;.1398,-2.5604,0;-.7738,-2.1536,0;1.626,-3.223,0;-1.3146,-3.8179,0;3.376,-3.2237,0;-2.6938,1.3184,0;0,1.6294,0;-1.8258,-.1853,0;-1.8258,2.8263,0;4.3764,-2.2241,0;-.6693,-1.159,0;1.7315,-2.223,0;.642,-3.4316,0;-1.6237,-4.7689,0;4.3755,-4.2241,0;5.376,-3.2245,0;4.376,-3.2241,0;1.092,.8148,0;-3.1265,.062,0;.7658,-.7477,0;1.1427,-1.4449,0;.6371,-2.6129,0;-1.2628,-2.0496,0;1.678,-3.7202,0;-.8391,-3.9724,0;-1.7902,-3.6633,0;3.3762,-2.7237,0;3.3758,-3.7237,0;.1545,2.1049,0;-1.8261,-.6853,0;-1.2891,-5.1405,0;4.8084,-4.4743,0;5.6261,-2.7916,0;
Duplicates	DB04753_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04753_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04753_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04753_t0.sdf