CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03798 (4086)

Formula C₉H₁₄N₃O₇P

MW 307.2

InChIKey NCMVOABPESMRCP-LIBGXROPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.33

logP -0.8356

PSA 166.94

MR 65.5963

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.67884

PM7_Total_Energy_ev -4098.70817

PM7_Electronic_Energy_ev -26305.58813

PM7_Dipole_Debye 7.14207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 284.17

PM7_COSMO_Volue_cubic_ang 316.93

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.81

PM7_Global_Hardness_ev 4.405

PM7_Global_Softness_ev 0.22701475595913734

PM7_Chemical_Potential_ev -5.077

PM7_Electronigativity_ev 5.077

PM7_Back_Donation_Energy_ev -1.10125

PM7_Electrophilicity_ev 2.9257581157775254

OPENEYE_Name [(2~{R},3~{S},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1cn(c(=O)nc1N)C2CC(C(O2)COP(=O)(O)O)O

Canonical_SMILES O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(nc1=O)N

InChI 1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/f/h15-16H,10H2

InChI_3D 1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

AuxInfo 1/1/N:1,2,5,9,6,7,3,8,4,12,10,11,16,13,14,17,18,19,15,20/E:(15,16,17)/F:1,2,5,9,6,7,3,8,4,12,10,11,16,13,17,18,14,19,15,20/E:(15,16)/rA:34cCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;d3s4;s2s4s8;s3;d4;;s7s8;s6;;;s9;d14s17s18s19;s1;s2;s5;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;

Duplicates DB03798

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03798.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03798.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03798.sdf

Formula	C₉H₁₄N₃O₇P
MW	307.2
InChIKey	NCMVOABPESMRCP-LIBGXROPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.33
logP	-0.8356
PSA	166.94
MR	65.5963
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.67884
PM7_Total_Energy_ev	-4098.70817
PM7_Electronic_Energy_ev	-26305.58813
PM7_Dipole_Debye	7.14207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	284.17
PM7_COSMO_Volue_cubic_ang	316.93
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.81
PM7_Global_Hardness_ev	4.405
PM7_Global_Softness_ev	0.22701475595913734
PM7_Chemical_Potential_ev	-5.077
PM7_Electronigativity_ev	5.077
PM7_Back_Donation_Energy_ev	-1.10125
PM7_Electrophilicity_ev	2.9257581157775254
OPENEYE_Name	[(2~{R},3~{S},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cn(c(=O)nc1N)C2CC(C(O2)COP(=O)(O)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(nc1=O)N
InChI	1/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/f/h15-16H,10H2
InChI_3D	1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
AuxInfo	1/1/N:1,2,5,9,6,7,3,8,4,12,10,11,16,13,14,17,18,19,15,20/E:(15,16,17)/F:1,2,5,9,6,7,3,8,4,12,10,11,16,13,17,18,14,19,15,20/E:(15,16)/rA:34cCCCCCCCCCNNNOOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s6;s5;s7;d3s4;s2s4s8;s3;d4;;s7s8;s6;;;s9;d14s17s18s19;s1;s2;s5;s5;s6;s7;s8;s9;s9;s12;s12;s16;s17;s18;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;1.0793,3.4898,0;.2126,3.9918,0;-.5342,3.3245,0;.8674,2.5126,0;-2.0519,2.4533,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.6537,.9597,0;-.1273,2.406,0;-1.0843,5.1667,0;-4.2843,2.3248,0;-3.2886,.5903,0;-2.9192,1.9554,0;-3.7865,1.4576,0;-.4327,-.2506,0;-.4337,1.2538,0;1.2837,3.9461,0;1.5543,3.3338,0;.5074,4.3957,0;-.8268,3.7299,0;1.3646,2.4593,0;-1.803,2.0196,0;-2.3009,2.8869,0;.4344,-1.7476,0;1.3004,-1.7476,0;-.9789,5.6555,0;-4.7843,2.3261,0;-2.7886,.5891,0;
Duplicates	DB03798
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03798.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03798.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03798.sdf