CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03726 (4014)

Formula C₁₀H₁₃N₄O₇P

MW 332.21

InChIKey MCWDCZIDTUQRHK-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.4

logP -1.4452

PSA 169.86

MR 69.1797

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.62213

PM7_Total_Energy_ev -4392.52663

PM7_Electronic_Energy_ev -30349.38508

PM7_Dipole_Debye 3.76744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.223

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 285.29

PM7_COSMO_Volue_cubic_ang 333.28

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 10.223

PM7_Energy_Gap_ev 8.94

PM7_Global_Hardness_ev 4.47

PM7_Global_Softness_ev 0.22371364653243847

PM7_Chemical_Potential_ev -5.753

PM7_Electronigativity_ev 5.753

PM7_Back_Donation_Energy_ev -1.1175

PM7_Electrophilicity_ev 3.7021262863534674

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-purin-9-yl-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2)COP(=O)(O)O

InChI 1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1

AuxInfo 1/1/N:1,10,2,3,4,8,6,7,5,9,11,12,13,14,17,18,15,19,20,21,16,22/E:(17,18,19)/F:1,10,2,3,4,8,6,7,5,9,11,12,13,14,17,18,19,20,15,21,16,22/E:(17,18)/rA:35cCCCCCCCCCCNNNNOOOOOOOPHHHHHHHHHHHHH/rB:;;d1;s4;;s6;s6;s7;s8;s1d2;s2d5;d3s4;s3s5s9;;s8s9;s6;s7;;;s10;d15s19s20s21;s1;s2;s3;s6;s7;s8;s9;s10;s10;s17;s18;s19;s20;/rC:;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;0,.5,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB03726

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03726.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03726.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03726.sdf

Formula	C₁₀H₁₃N₄O₇P
MW	332.21
InChIKey	MCWDCZIDTUQRHK-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.4
logP	-1.4452
PSA	169.86
MR	69.1797
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.62213
PM7_Total_Energy_ev	-4392.52663
PM7_Electronic_Energy_ev	-30349.38508
PM7_Dipole_Debye	3.76744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.223
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	285.29
PM7_COSMO_Volue_cubic_ang	333.28
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	10.223
PM7_Energy_Gap_ev	8.94
PM7_Global_Hardness_ev	4.47
PM7_Global_Softness_ev	0.22371364653243847
PM7_Chemical_Potential_ev	-5.753
PM7_Electronigativity_ev	5.753
PM7_Back_Donation_Energy_ev	-1.1175
PM7_Electrophilicity_ev	3.7021262863534674
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-purin-9-yl-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2)COP(=O)(O)O
InChI	1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-16H,2H2,(H2,17,18,19)/t6-,7-,8-,10-/m1/s1
AuxInfo	1/1/N:1,10,2,3,4,8,6,7,5,9,11,12,13,14,17,18,15,19,20,21,16,22/E:(17,18,19)/F:1,10,2,3,4,8,6,7,5,9,11,12,13,14,17,18,19,20,15,21,16,22/E:(17,18)/rA:35cCCCCCCCCCCNNNNOOOOOOOPHHHHHHHHHHHHH/rB:;;d1;s4;;s6;s6;s7;s8;s1d2;s2d5;d3s4;s3s5s9;;s8s9;s6;s7;;;s10;d15s19s20s21;s1;s2;s3;s6;s7;s8;s9;s10;s10;s17;s18;s19;s20;/rC:;-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;0,.5,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB03726
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03726.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03726.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03726.sdf