CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03200 (3472)

Formula C₁₀H₁₃N₄O₇P

MW 332.21

InChIKey NICKPTPNIMHUHB-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 -270.00354

PM7_Total_Energy_ev -4392.33944

PM7_Electronic_Energy_ev -29511.96445

PM7_Dipole_Debye 5.96176

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.228

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 296.08

PM7_COSMO_Volue_cubic_ang 336.5

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 10.228

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -5.743

PM7_Electronigativity_ev 5.743

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 3.6769285395763656

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-purin-7-yl-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c2c(ncn1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cncn2)COP(=O)(O)O

InChI 1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-9-5(14)1-11-3-12-9/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)14-4-13-9-5(14)1-11-3-12-9/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;d3s5;s3s4s9;;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;3.2203,1.9593,0;2.2409,1.7501,0;3.7189,1.0926,0;2.1349,.7541,0;4.8931,-.2051,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;6.9059,-2.4296,0;3.0528,.3461,0;2.6793,3.6236,0;.4909,1.7511,0;5.4935,-2.359,0;6.9765,-1.0171,0;5.564,-.9466,0;6.235,-1.6881,0;0,.5,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.6772,2.1624,0;2.1885,2.2473,0;4.1233,1.3866,0;1.6459,.8584,0;5.2638,.1304,0;4.5223,-.5406,0;3.0138,3.9952,0;.2412,2.1843,0;5.5986,-2.8478,0;6.8713,-.5283,0;

Duplicates DB03200

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03200.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03200.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03200.sdf

Formula	C₁₀H₁₃N₄O₇P
MW	332.21
InChIKey	NICKPTPNIMHUHB-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	-270.00354
PM7_Total_Energy_ev	-4392.33944
PM7_Electronic_Energy_ev	-29511.96445
PM7_Dipole_Debye	5.96176
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.228
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	296.08
PM7_COSMO_Volue_cubic_ang	336.5
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	10.228
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-5.743
PM7_Electronigativity_ev	5.743
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	3.6769285395763656
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-purin-7-yl-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c2c(ncn1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cncn2)COP(=O)(O)O
InChI	1/C10H13N4O7P/c15-7-6(2-20-22(17,18)19)21-10(8(7)16)14-4-13-9-5(14)1-11-3-12-9/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)14-4-13-9-5(14)1-11-3-12-9/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;d3s5;s3s4s9;;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;3.2203,1.9593,0;2.2409,1.7501,0;3.7189,1.0926,0;2.1349,.7541,0;4.8931,-.2051,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;6.9059,-2.4296,0;3.0528,.3461,0;2.6793,3.6236,0;.4909,1.7511,0;5.4935,-2.359,0;6.9765,-1.0171,0;5.564,-.9466,0;6.235,-1.6881,0;0,.5,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.6772,2.1624,0;2.1885,2.2473,0;4.1233,1.3866,0;1.6459,.8584,0;5.2638,.1304,0;4.5223,-.5406,0;3.0138,3.9952,0;.2412,2.1843,0;5.5986,-2.8478,0;6.8713,-.5283,0;
Duplicates	DB03200
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03200.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03200.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03200.sdf