CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03668_t0 (3954)

Formula C₉H₁₃N₂O₁₀P

MW 340.18

InChIKey AODYJUNLDJOADV-NLZHWLTLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.6

logP -2.7224

PSA 192.74

MR 71.1464

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.34309

PM7_Total_Energy_ev -4785.81661

PM7_Electronic_Energy_ev -31721.507

PM7_Dipole_Debye 2.90314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.365

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 290.33

PM7_COSMO_Volue_cubic_ang 331.54

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 10.365

PM7_Energy_Gap_ev 9.682

PM7_Global_Hardness_ev 4.841

PM7_Global_Softness_ev 0.2065688907250568

PM7_Chemical_Potential_ev -5.524

PM7_Electronigativity_ev 5.524

PM7_Back_Donation_Energy_ev -1.21025

PM7_Electrophilicity_ev 3.1516810576327203

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(2,4,6-trioxohexahydropyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES C1(=O)CC(=O)N(C(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O

Canonical_SMILES O=C1CC(=O)N(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O

InChI 1/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/f/h10,17-18H

InChI_3D 1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1

AuxInfo 1/1/N:4,9,7,1,2,5,6,8,3,10,11,12,13,17,18,14,15,19,20,21,16,22/E:(17,18,19)/F:4,9,7,1,2,5,6,8,3,10,11,12,13,17,18,14,19,20,15,21,16,22/E:(17,18)/rA:35cCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7;s1s3;s2s3s8;d1;d2;d3;;s7s8;s5;s6;;;s9;d15s19s20s21;s4;s4;s5;s6;s7;s8;s9;s9;s10;s17;s18;s19;s20;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;3.5515,-1.8148,0;3.5518,-.8133,0;2.5996,-2.121,0;2.6001,-.5012,0;1.085,-2.9977,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.5114,-4.5005,0;2.0091,-1.3135,0;5.2921,-1.634,0;3.919,.8978,0;-1.1469,-3.1341,0;-.145,-4.8651,0;.2196,-3.4986,0;-.6459,-3.9996,0;-.1701,-.4702,0;-.4925,.0864,0;3.6545,-2.3041,0;4.049,-.8661,0;2.8026,-2.578,0;2.8044,-.0448,0;1.3355,-3.4304,0;.8346,-2.5649,0;.8674,2.0126,0;5.5856,-2.0388,0;4.3948,1.0513,0;-1.6469,-3.1347,0;.355,-4.8645,0;

Duplicates DB03668_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03668_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03668_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03668_t0.sdf

Formula	C₉H₁₃N₂O₁₀P
MW	340.18
InChIKey	AODYJUNLDJOADV-NLZHWLTLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.6
logP	-2.7224
PSA	192.74
MR	71.1464
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.34309
PM7_Total_Energy_ev	-4785.81661
PM7_Electronic_Energy_ev	-31721.507
PM7_Dipole_Debye	2.90314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.365
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	290.33
PM7_COSMO_Volue_cubic_ang	331.54
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	10.365
PM7_Energy_Gap_ev	9.682
PM7_Global_Hardness_ev	4.841
PM7_Global_Softness_ev	0.2065688907250568
PM7_Chemical_Potential_ev	-5.524
PM7_Electronigativity_ev	5.524
PM7_Back_Donation_Energy_ev	-1.21025
PM7_Electrophilicity_ev	3.1516810576327203
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(2,4,6-trioxohexahydropyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	C1(=O)CC(=O)N(C(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O
Canonical_SMILES	O=C1CC(=O)N(C(=O)N1)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
InChI	1/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/f/h10,17-18H
InChI_3D	1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h3,6-8,14-15H,1-2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
AuxInfo	1/1/N:4,9,7,1,2,5,6,8,3,10,11,12,13,17,18,14,15,19,20,21,16,22/E:(17,18,19)/F:4,9,7,1,2,5,6,8,3,10,11,12,13,17,18,14,19,20,15,21,16,22/E:(17,18)/rA:35cCCCCCCCCCNNOOOOOOOOOOPHHHHHHHHHHHHH/rB:;;s1s2;;s5;s5;s6;s7;s1s3;s2s3s8;d1;d2;d3;;s7s8;s5;s6;;;s9;d15s19s20s21;s4;s4;s5;s6;s7;s8;s9;s9;s10;s17;s18;s19;s20;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;;3.5515,-1.8148,0;3.5518,-.8133,0;2.5996,-2.121,0;2.6001,-.5012,0;1.085,-2.9977,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.5114,-4.5005,0;2.0091,-1.3135,0;5.2921,-1.634,0;3.919,.8978,0;-1.1469,-3.1341,0;-.145,-4.8651,0;.2196,-3.4986,0;-.6459,-3.9996,0;-.1701,-.4702,0;-.4925,.0864,0;3.6545,-2.3041,0;4.049,-.8661,0;2.8026,-2.578,0;2.8044,-.0448,0;1.3355,-3.4304,0;.8346,-2.5649,0;.8674,2.0126,0;5.5856,-2.0388,0;4.3948,1.0513,0;-1.6469,-3.1347,0;.355,-4.8645,0;
Duplicates	DB03668_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03668_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03668_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03668_t0.sdf