CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14126 (11826)

Formula C₉H₁₄N₅O₄P

MW 287.21

InChIKey SGOIRFVFHAKUTI-LIBGXROPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.4

logP 0.53

PSA 146.19

MR 67.4825

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.70828

PM7_Total_Energy_ev -3583.70332

PM7_Electronic_Energy_ev -23261.69826

PM7_Dipole_Debye 4.40838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -0.292

PM7_COSMO_Area_square_ang 275.79

PM7_COSMO_Volue_cubic_ang 311.74

PM7_Electron_Affinity_ev 0.292

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.6015

PM7_Electronigativity_ev 4.6015

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.4566425629423367

OPENEYE_Name [(1~{R})-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid

SMILES c1nc2c(c(n1)N)ncn2CC(C)OCP(=O)(O)O

Canonical_SMILES C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O

InChI 1/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/f/h15-16H,10H2

InChI_3D 1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1

AuxInfo 1/1/N:6,7,1,2,8,9,3,5,4,14,11,10,12,13,15,16,17,18,19/E:(15,16,17)/F:6,7,1,2,8,9,3,5,4,14,11,10,12,13,16,17,15,18,19/E:(15,16)/rA:33cCCCCCCCCCNNNNNOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6s7;d1s4;s1d5;d2s3;s2s4s7;s5;;;;s8s9;s8d15s16s17;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.7527,-4.6795,0;2.1348,-2.7774,0;4.3459,-3.1105,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.6059,-3.7526,0;4.988,-1.8505,0;6.248,-2.4926,0;3.3948,-3.4195,0;5.297,-2.8015,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.2772,-4.834,0;3.2282,-4.525,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;4.5004,-3.586,0;4.1914,-2.635,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;5.3226,-1.4789,0;6.6196,-2.8271,0;

Duplicates DB14126

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14126.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14126.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14126.sdf

Formula	C₉H₁₄N₅O₄P
MW	287.21
InChIKey	SGOIRFVFHAKUTI-LIBGXROPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.4
logP	0.53
PSA	146.19
MR	67.4825
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.70828
PM7_Total_Energy_ev	-3583.70332
PM7_Electronic_Energy_ev	-23261.69826
PM7_Dipole_Debye	4.40838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-0.292
PM7_COSMO_Area_square_ang	275.79
PM7_COSMO_Volue_cubic_ang	311.74
PM7_Electron_Affinity_ev	0.292
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.6015
PM7_Electronigativity_ev	4.6015
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.4566425629423367
OPENEYE_Name	[(1~{R})-2-(6-aminopurin-9-yl)-1-methyl-ethoxy]methylphosphonic acid
SMILES	c1nc2c(c(n1)N)ncn2CC(C)OCP(=O)(O)O
Canonical_SMILES	C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(O)O
InChI	1/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/f/h15-16H,10H2
InChI_3D	1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/t6-/m1/s1
AuxInfo	1/1/N:6,7,1,2,8,9,3,5,4,14,11,10,12,13,15,16,17,18,19/E:(15,16,17)/F:6,7,1,2,8,9,3,5,4,14,11,10,12,13,16,17,15,18,19/E:(15,16)/rA:33cCCCCCCCCCNNNNNOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;;;s6s7;d1s4;s1d5;d2s3;s2s4s7;s5;;;;s8s9;s8d15s16s17;s1;s2;s6;s6;s6;s7;s7;s8;s8;s9;s14;s14;s16;s17;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;2.7527,-4.6795,0;2.1348,-2.7774,0;4.3459,-3.1105,0;2.4437,-3.7284,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;5.6059,-3.7526,0;4.988,-1.8505,0;6.248,-2.4926,0;3.3948,-3.4195,0;5.297,-2.8015,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;2.2772,-4.834,0;3.2282,-4.525,0;2.9072,-5.1551,0;2.6103,-2.6229,0;1.6592,-2.9319,0;4.5004,-3.586,0;4.1914,-2.635,0;1.9682,-3.8829,0;-.433,1.25,0;.433,1.25,0;5.3226,-1.4789,0;6.6196,-2.8271,0;
Duplicates	DB14126
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14126.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14126.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14126.sdf