CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01812 (2038)

Formula C₁₀H₁₅N₅O₁₀P₂

MW 427.2

InChIKey WHTCPDAXWFLDIH-XLAGVHBBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 6

HB_Acceptor 10

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -3.15

logP -1.1648

PSA 252.22

MR 84.4944

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.48592

PM7_Total_Energy_ev -5670.97513

PM7_Electronic_Energy_ev -42270.40174

PM7_Dipole_Debye 1.25925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.31

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 344.87

PM7_COSMO_Volue_cubic_ang 408.89

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.31

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -5.021

PM7_Electronigativity_ev 5.021

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.938964910235486

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

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

Canonical_SMILES O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O

InChI 1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H,11H2

InChI_3D 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,7,6,5,4,9,15,12,11,13,14,19,17,22,23,16,20,21,25,18,24,27,26/E:(17,18,19)(20,21,22)/F:10,1,2,8,3,7,6,5,4,9,15,12,11,13,14,19,22,23,17,20,21,16,25,18,24,27,26/E:(17,18)(20,21)/rA:42cCCCCCCCCCCNNNNNOOOOOOOOOOPPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;s8s9;s7;;;;;s6;s10;d16s20s21s24;d17s22s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;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;0,1,0;2.0605,-7.5488,0;6.9061,.406,0;3.0528,-2.3694,0;.4908,-3.7742,0;3.3207,-6.9071,0;1.4187,-6.2886,0;5.4937,.3355,0;6.9765,-1.0065,0;2.679,-5.6469,0;5.5641,-1.0769,0;2.3697,-6.5978,0;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;-.433,1.25,0;.433,1.25,0;.241,-4.2073,0;3.4245,-7.3962,0;1.3149,-5.7995,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB01812

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01812.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01812.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01812.sdf

Formula	C₁₀H₁₅N₅O₁₀P₂
MW	427.2
InChIKey	WHTCPDAXWFLDIH-XLAGVHBBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	6
HB_Acceptor	10
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-3.15
logP	-1.1648
PSA	252.22
MR	84.4944
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.48592
PM7_Total_Energy_ev	-5670.97513
PM7_Electronic_Energy_ev	-42270.40174
PM7_Dipole_Debye	1.25925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.31
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	344.87
PM7_COSMO_Volue_cubic_ang	408.89
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.31
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-5.021
PM7_Electronigativity_ev	5.021
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.938964910235486
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O
Canonical_SMILES	O[C@@H]1[C@H](OP(=O)(O)O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
InChI	1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/f/h17-18,20-21H,11H2
InChI_3D	1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,7,6,5,4,9,15,12,11,13,14,19,17,22,23,16,20,21,25,18,24,27,26/E:(17,18,19)(20,21,22)/F:10,1,2,8,3,7,6,5,4,9,15,12,11,13,14,19,22,23,17,20,21,16,25,18,24,27,26/E:(17,18)(20,21)/rA:42cCCCCCCCCCCNNNNNOOOOOOOOOOPPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s4;s1d5;d2s3;s2s4s9;s5;;;s8s9;s7;;;;;s6;s10;d16s20s21s24;d17s22s23s25;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;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;0,1,0;2.0605,-7.5488,0;6.9061,.406,0;3.0528,-2.3694,0;.4908,-3.7742,0;3.3207,-6.9071,0;1.4187,-6.2886,0;5.4937,.3355,0;6.9765,-1.0065,0;2.679,-5.6469,0;5.5641,-1.0769,0;2.3697,-6.5978,0;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;-.433,1.25,0;.433,1.25,0;.241,-4.2073,0;3.4245,-7.3962,0;1.3149,-5.7995,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB01812
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01812.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01812.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01812.sdf