CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06187_p7 (5696)

Formula C₁₄H₂₃N₄O₅

MW 327.36

InChIKey VFCYZPOEGWLYRM-OPHLPXLVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP -1.1352

PSA 144.31

MR 82.8093

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.26828

PM7_Total_Energy_ev -4245.08762

PM7_Electronic_Energy_ev -32913.8814

PM7_Dipole_Debye 15.09727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.651

PM7_LUMO_Energy_ev -4.012

PM7_COSMO_Area_square_ang 331.21

PM7_COSMO_Volue_cubic_ang 387.07

PM7_Electron_Affinity_ev 4.012

PM7_Ionization_Energy_ev 11.651

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -7.8315

PM7_Electronigativity_ev 7.8315

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 8.028850929441026

OPENEYE_Name [(1~{S})-1-[(2~{S},3~{R},5~{S})-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxycarbonyl-2-methyl-propyl]ammonium

SMILES c1cn(c(=O)nc1N)C2CC(C(O2)CO)OC(=O)C(C(C)C)[NH3+]

Canonical_SMILES OC[C@@H]1O[C@@H](C[C@H]1OC(=O)[C@H](C(C)C)[NH3+])n1ccc(nc1=O)N

InChI 1/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/p+1/fC14H23N4O5/h16H,15H2/q+1

InChI_3D 1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/p+1/t8-,9+,11+,12+/m1/s1

AuxInfo 1/1/N:10,11,1,2,6,12,14,7,8,3,9,13,5,4,17,18,15,16,22,20,19,21,23/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s7;s6;;;s8;s5;s10s11s13;d3s4;s2s4s9;s3;s13;d4;d5;s8s9;s12;s5s7;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s18;s18;s22;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6082,6.1442,0;.6555,3.4898,0;1.5222,3.9918,0;2.269,3.3245,0;.8674,2.5126,0;4.7618,6.7459,0;4.6921,5.3334,0;3.7868,2.4533,0;3.3493,6.8156,0;4.0207,6.0745,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.678,7.5567,0;2.6023,1.5026,0;1.6562,6.4504,0;1.8621,2.406,0;4.654,1.9554,0;2.8191,5.1667,0;-.4327,-.2506,0;-.4337,1.2538,0;.4511,3.9461,0;.1805,3.3338,0;1.2274,4.3957,0;2.5616,3.7299,0;.3702,2.4593,0;4.4261,7.1165,0;5.0975,6.3753,0;5.1324,7.0816,0;5.0627,5.6691,0;4.3215,4.9977,0;5.0278,4.9628,0;3.5378,2.0196,0;4.0357,2.8869,0;3.7199,7.1513,0;3.6502,5.7388,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.0485,7.8924,0;2.3074,7.221,0;4.6553,1.4554,0;2.3423,7.9273,0;

Duplicates DB06187_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p7.sdf

Formula	C₁₄H₂₃N₄O₅
MW	327.36
InChIKey	VFCYZPOEGWLYRM-OPHLPXLVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	-1.1352
PSA	144.31
MR	82.8093
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.26828
PM7_Total_Energy_ev	-4245.08762
PM7_Electronic_Energy_ev	-32913.8814
PM7_Dipole_Debye	15.09727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.651
PM7_LUMO_Energy_ev	-4.012
PM7_COSMO_Area_square_ang	331.21
PM7_COSMO_Volue_cubic_ang	387.07
PM7_Electron_Affinity_ev	4.012
PM7_Ionization_Energy_ev	11.651
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-7.8315
PM7_Electronigativity_ev	7.8315
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	8.028850929441026
OPENEYE_Name	[(1~{S})-1-[(2~{S},3~{R},5~{S})-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxycarbonyl-2-methyl-propyl]ammonium
SMILES	c1cn(c(=O)nc1N)C2CC(C(O2)CO)OC(=O)C(C(C)C)[NH3+]
Canonical_SMILES	OC[C@@H]1O[C@@H](C[C@H]1OC(=O)[C@H](C(C)C)[NH3+])n1ccc(nc1=O)N
InChI	1/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/p+1/fC14H23N4O5/h16H,15H2/q+1
InChI_3D	1S/C14H22N4O5/c1-7(2)12(16)13(20)23-8-5-11(22-9(8)6-19)18-4-3-10(15)17-14(18)21/h3-4,7-9,11-12,19H,5-6,16H2,1-2H3,(H2,15,17,21)/p+1/t8-,9+,11+,12+/m1/s1
AuxInfo	1/1/N:10,11,1,2,6,12,14,7,8,3,9,13,5,4,17,18,15,16,22,20,19,21,23/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s7;s6;;;s8;s5;s10s11s13;d3s4;s2s4s9;s3;s13;d4;d5;s8s9;s12;s5s7;s1;s2;s6;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s17;s17;s18;s18;s22;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;2.6082,6.1442,0;.6555,3.4898,0;1.5222,3.9918,0;2.269,3.3245,0;.8674,2.5126,0;4.7618,6.7459,0;4.6921,5.3334,0;3.7868,2.4533,0;3.3493,6.8156,0;4.0207,6.0745,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.678,7.5567,0;2.6023,1.5026,0;1.6562,6.4504,0;1.8621,2.406,0;4.654,1.9554,0;2.8191,5.1667,0;-.4327,-.2506,0;-.4337,1.2538,0;.4511,3.9461,0;.1805,3.3338,0;1.2274,4.3957,0;2.5616,3.7299,0;.3702,2.4593,0;4.4261,7.1165,0;5.0975,6.3753,0;5.1324,7.0816,0;5.0627,5.6691,0;4.3215,4.9977,0;5.0278,4.9628,0;3.5378,2.0196,0;4.0357,2.8869,0;3.7199,7.1513,0;3.6502,5.7388,0;.4344,-1.7476,0;1.3004,-1.7476,0;3.0485,7.8924,0;2.3074,7.221,0;4.6553,1.4554,0;2.3423,7.9273,0;
Duplicates	DB06187_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06187_p7.sdf