CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03510 (3793)

Formula C₁₀H₁₄N₄O₁₁P₂

MW 428.19

InChIKey RXRZOKQPANIEDW-UCSXNXESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -2.92

logP -1.9737

PSA 246.43

MR 81.8518

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -517.89773

PM7_Total_Energy_ev -5765.9982

PM7_Electronic_Energy_ev -41821.39431

PM7_Dipole_Debye 2.83832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.799

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 345.64

PM7_COSMO_Volue_cubic_ang 402.25

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 9.799

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -5.5615

PM7_Electronigativity_ev 5.5615

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 3.649590825958702

OPENEYE_Name [9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl] dihydrogen phosphate

SMILES c1nc2c(c(n1)OP(=O)(O)O)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2OP(=O)(O)O)COP(=O)(O)O

InChI 1/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H

InChI_3D 1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,4,5,9,11,12,13,14,18,19,16,22,23,15,20,21,25,17,24,27,26/E:(17,18,19)(20,21,22)/F:10,1,2,8,3,6,7,4,5,9,11,12,13,14,18,19,22,23,16,20,21,15,25,17,24,27,26/E:(17,18)(20,21)/rA:41cCCCCCCCCCCNNNNOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;;;s8s9;s6;s7;;;;;s5;s10;d15s20s21s24;d16s22s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s18;s19;s20;s21;s22;s23;/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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.7321,2,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;-.366,2.366,0;-1.366,.634,0;5.4937,.3355,0;6.9765,-1.0065,0;0,1,0;5.5641,-1.0769,0;-.866,1.5,0;6.2351,-.3355,0;-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;-.616,2.799,0;-1.866,.634,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB03510

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03510.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03510.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03510.sdf

Formula	C₁₀H₁₄N₄O₁₁P₂
MW	428.19
InChIKey	RXRZOKQPANIEDW-UCSXNXESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-2.92
logP	-1.9737
PSA	246.43
MR	81.8518
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-517.89773
PM7_Total_Energy_ev	-5765.9982
PM7_Electronic_Energy_ev	-41821.39431
PM7_Dipole_Debye	2.83832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.799
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	345.64
PM7_COSMO_Volue_cubic_ang	402.25
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	9.799
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-5.5615
PM7_Electronigativity_ev	5.5615
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	3.649590825958702
OPENEYE_Name	[9-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]purin-6-yl] dihydrogen phosphate
SMILES	c1nc2c(c(n1)OP(=O)(O)O)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2OP(=O)(O)O)COP(=O)(O)O
InChI	1/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H
InChI_3D	1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,4,5,9,11,12,13,14,18,19,16,22,23,15,20,21,25,17,24,27,26/E:(17,18,19)(20,21,22)/F:10,1,2,8,3,6,7,4,5,9,11,12,13,14,18,19,22,23,16,20,21,15,25,17,24,27,26/E:(17,18)(20,21)/rA:41cCCCCCCCCCCNNNNOOOOOOOOOOOPPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;;;s8s9;s6;s7;;;;;s5;s10;d15s20s21s24;d16s22s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s18;s19;s20;s21;s22;s23;/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;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;-1.7321,2,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;-.366,2.366,0;-1.366,.634,0;5.4937,.3355,0;6.9765,-1.0065,0;0,1,0;5.5641,-1.0769,0;-.866,1.5,0;6.2351,-.3355,0;-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;-.616,2.799,0;-1.866,.634,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB03510
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03510.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03510.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03510.sdf