CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03146_p7 (3421)

Formula C₁₀H₁₀N₄O₁₀P₂S

MW 440.22

InChIKey NYBPOGVUIOPXHI-TWHHVGEINA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -4.93

logP -1.2604

PSA 262.5

MR 87.0808

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -304.9245

PM7_Total_Energy_ev -5586.92847

PM7_Electronic_Energy_ev -38169.56197

PM7_Dipole_Debye 4.01423

PM7_Point_Group C1

PM7_HOMO_Energy_ev 2.4

PM7_LUMO_Energy_ev 8.627

PM7_COSMO_Area_square_ang 351.93

PM7_COSMO_Volue_cubic_ang 406.93

PM7_Electron_Affinity_ev -8.627

PM7_Ionization_Energy_ev -2.4

PM7_Energy_Gap_ev 6.227

PM7_Global_Hardness_ev 3.1135

PM7_Global_Softness_ev 0.3211819495744339

PM7_Chemical_Potential_ev 5.5135

PM7_Electronigativity_ev -5.5135

PM7_Back_Donation_Energy_ev -0.778375

PM7_Electrophilicity_ev 4.88175401477437

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

SMILES c1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)SP(=O)([O-])[O-]

Canonical_SMILES O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2SP(=O)(O)O

InChI 1/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p-4/fC10H10N4O10P2S/q-4

InChI_3D 1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(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:10,2,1,8,3,6,7,5,4,9,14,12,11,13,18,19,15,20,21,16,22,23,24,17,25,26,27/E:(17,18,19)(20,21,22)/F:m/E:m/rA:37cCCCCCCCCCCNNNNOOOOOO-O-O-O-OPPSHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s5s9;s2d5;;;s8s9;s6;s7;;;;;s10;d15s20s21s24;d16s22s23;s4s26;s1;s2;s6;s7;s8;s9;s10;s10;s18;s19;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.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;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;6.9061,.406,0;-1.7321,2,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;-.366,2.366,0;-1.366,.634,0;5.5641,-1.0769,0;6.2351,-.3355,0;-.866,1.5,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;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;

Duplicates DB03146_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03146_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03146_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03146_p7.sdf

Formula	C₁₀H₁₀N₄O₁₀P₂S
MW	440.22
InChIKey	NYBPOGVUIOPXHI-TWHHVGEINA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-4.93
logP	-1.2604
PSA	262.5
MR	87.0808
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-304.9245
PM7_Total_Energy_ev	-5586.92847
PM7_Electronic_Energy_ev	-38169.56197
PM7_Dipole_Debye	4.01423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	2.4
PM7_LUMO_Energy_ev	8.627
PM7_COSMO_Area_square_ang	351.93
PM7_COSMO_Volue_cubic_ang	406.93
PM7_Electron_Affinity_ev	-8.627
PM7_Ionization_Energy_ev	-2.4
PM7_Energy_Gap_ev	6.227
PM7_Global_Hardness_ev	3.1135
PM7_Global_Softness_ev	0.3211819495744339
PM7_Chemical_Potential_ev	5.5135
PM7_Electronigativity_ev	-5.5135
PM7_Back_Donation_Energy_ev	-0.778375
PM7_Electrophilicity_ev	4.88175401477437
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-phosphonatosulfanylpurin-9-yl)tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc2c(ncnc2n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)SP(=O)([O-])[O-]
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2SP(=O)(O)O
InChI	1/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/p-4/fC10H10N4O10P2S/q-4
InChI_3D	1S/C10H14N4O10P2S/c15-6-4(1-23-25(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)27-26(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:10,2,1,8,3,6,7,5,4,9,14,12,11,13,18,19,15,20,21,16,22,23,24,17,25,26,27/E:(17,18,19)(20,21,22)/F:m/E:m/rA:37cCCCCCCCCCCNNNNOOOOOO-O-O-O-OPPSHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s5s9;s2d5;;;s8s9;s6;s7;;;;;s10;d15s20s21s24;d16s22s23;s4s26;s1;s2;s6;s7;s8;s9;s10;s10;s18;s19;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.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;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;6.9061,.406,0;-1.7321,2,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;-.366,2.366,0;-1.366,.634,0;5.5641,-1.0769,0;6.2351,-.3355,0;-.866,1.5,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;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;
Duplicates	DB03146_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03146_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03146_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03146_p7.sdf