CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02883 (3160)

Formula C₉H₁₄N₃O₆P

MW 291.2

InChIKey RAJMXAZJKUGYGW-BSDQDYCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP 0.1936

PSA 146.71

MR 64.4345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.06518

PM7_Total_Energy_ev -3803.53909

PM7_Electronic_Energy_ev -23950.5271

PM7_Dipole_Debye 5.49131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.47

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 275.02

PM7_COSMO_Volue_cubic_ang 304.88

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 9.47

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.794676917915455

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

SMILES c1cn(c(=O)nc1N)C2CCC(O2)COP(=O)(O)O

Canonical_SMILES Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(O)O

InChI 1/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/f/h14-15H,10H2

InChI_3D 1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1

AuxInfo 1/1/N:5,6,1,2,9,7,3,8,4,12,10,11,13,14,16,17,18,15,19/E:(14,15,16)/F:5,6,1,2,9,7,3,8,4,12,10,11,13,16,17,14,18,15,19/E:(14,15)/rA:33cCCCCCCCCCNNNOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;;s7s8;;;s9;d14s16s17s18;s1;s2;s5;s5;s6;s6;s7;s8;s9;s9;s12;s12;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;.5015,4.3987,0;-.1643,4.3285,0;1.5499,3.3383,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;-3.54,.1574,0;-4.0335,2.7567,0;

Duplicates DB02883

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02883.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02883.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02883.sdf

Formula	C₉H₁₄N₃O₆P
MW	291.2
InChIKey	RAJMXAZJKUGYGW-BSDQDYCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	0.1936
PSA	146.71
MR	64.4345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.06518
PM7_Total_Energy_ev	-3803.53909
PM7_Electronic_Energy_ev	-23950.5271
PM7_Dipole_Debye	5.49131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.47
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	275.02
PM7_COSMO_Volue_cubic_ang	304.88
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	9.47
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.794676917915455
OPENEYE_Name	[(2~{S},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1cn(c(=O)nc1N)C2CCC(O2)COP(=O)(O)O
Canonical_SMILES	Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(O)O
InChI	1/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/f/h14-15H,10H2
InChI_3D	1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
AuxInfo	1/1/N:5,6,1,2,9,7,3,8,4,12,10,11,13,14,16,17,18,15,19/E:(14,15,16)/F:5,6,1,2,9,7,3,8,4,12,10,11,13,16,17,14,18,15,19/E:(14,15)/rA:33cCCCCCCCCCNNNOOOOOOPHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s5;s6;s7;d3s4;s2s4s8;s3;d4;;s7s8;;;s9;d14s16s17s18;s1;s2;s5;s5;s6;s6;s7;s8;s9;s9;s12;s12;s16;s17;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;.8674,2.5126,0;-2.0522,2.4528,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-4.654,.9592,0;-.1318,2.4083,0;-3.2889,.5898,0;-4.2846,2.3243,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;.5015,4.3987,0;-.1643,4.3285,0;1.5499,3.3383,0;1.2778,3.9493,0;-.8282,3.7286,0;1.3647,2.4607,0;-2.3012,2.8864,0;-1.8033,2.0191,0;.4344,-1.7476,0;1.3004,-1.7476,0;-3.54,.1574,0;-4.0335,2.7567,0;
Duplicates	DB02883
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02883.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02883.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02883.sdf