CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14636_p0 (11925)

Formula C₁₃H₁₇N₆O₇P

MW 400.29

InChIKey URLYINUFLXOMHP-MLAKXGRTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.2

logP -0.7901

PSA 200.81

MR 90.3421

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.61044

PM7_Total_Energy_ev -5186.515

PM7_Electronic_Energy_ev -39865.88519

PM7_Dipole_Debye 7.84917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.65

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 352.8

PM7_COSMO_Volue_cubic_ang 409.1

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 7.65

PM7_Energy_Gap_ev 6.864

PM7_Global_Hardness_ev 3.432

PM7_Global_Softness_ev 0.2913752913752914

PM7_Chemical_Potential_ev -4.218

PM7_Electronigativity_ev 4.218

PM7_Back_Donation_Energy_ev -0.858

PM7_Electrophilicity_ev 2.592005244755245

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c2c3c(n1C4C(C(C(O4)COP(=O)(O)O)O)O)ncnc3N(N=C2N)C

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc2c3c1ncnc3n(nc2N)C)COP(=O)(O)O

InChI 1/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/f/h22-23H,14H2

InChI_3D 1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1

AuxInfo 1/1/N:12,1,13,2,4,10,3,8,9,7,6,5,11,19,15,14,16,18,17,22,23,20,24,25,26,21,27/E:(22,23,24)/F:12,1,13,2,4,10,3,8,9,7,6,5,11,19,15,14,16,18,17,22,23,24,25,20,26,21,27/E:(22,23)/rA:44cCCCCCCCCCCCCCNNNNNNOOOOOOOPHHHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;s4;;s8;s8;s9;;s10;d2s5;s2d6;d7;s1s5s11;s6s12s16;s7;;s10s11;s8;s9;;;s13;d20s24s25s26;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s19;s19;s22;s23;s24;s25;/rC:2.6262,2.5061,0;;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5184,0;1.7371,0,0;3.4848,1.0014,0;-.3944,4.756,0;-.6603,3.7905,0;.6046,4.7989,0;.1746,3.2372,0;2.5983,-1.5053,0;2.2974,5.2426,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0074,0;.8761,2.5245,0;2.6039,-.5053,0;4.3505,1.502,0;5.1994,6.0032,0;.9599,3.8637,0;-2.1207,5.0432,0;-1.4679,2.238,0;4.4856,4.7824,0;3.9785,6.717,0;3.2648,5.4961,0;4.2321,5.7497,0;2.9839,2.8555,0;-.4326,-.2506,0;-.3639,5.2551,0;-1.1257,3.9732,0;.5301,5.2933,0;-.1434,2.8514,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;2.1707,5.7263,0;2.4242,4.7589,0;4.3501,2.002,0;4.7837,1.2523,0;-2.2962,5.5114,0;-1.9675,2.2161,0;4.9679,4.6503,0;3.4963,6.8491,0;

Duplicates DB14636_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14636_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14636_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14636_p0.sdf

Formula	C₁₃H₁₇N₆O₇P
MW	400.29
InChIKey	URLYINUFLXOMHP-MLAKXGRTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.2
logP	-0.7901
PSA	200.81
MR	90.3421
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.61044
PM7_Total_Energy_ev	-5186.515
PM7_Electronic_Energy_ev	-39865.88519
PM7_Dipole_Debye	7.84917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.65
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	352.8
PM7_COSMO_Volue_cubic_ang	409.1
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	7.65
PM7_Energy_Gap_ev	6.864
PM7_Global_Hardness_ev	3.432
PM7_Global_Softness_ev	0.2913752913752914
PM7_Chemical_Potential_ev	-4.218
PM7_Electronigativity_ev	4.218
PM7_Back_Donation_Energy_ev	-0.858
PM7_Electrophilicity_ev	2.592005244755245
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c2c3c(n1C4C(C(C(O4)COP(=O)(O)O)O)O)ncnc3N(N=C2N)C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cc2c3c1ncnc3n(nc2N)C)COP(=O)(O)O
InChI	1/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/f/h22-23H,14H2
InChI_3D	1S/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8-,9-,13-/m1/s1
AuxInfo	1/1/N:12,1,13,2,4,10,3,8,9,7,6,5,11,19,15,14,16,18,17,22,23,20,24,25,26,21,27/E:(22,23,24)/F:12,1,13,2,4,10,3,8,9,7,6,5,11,19,15,14,16,18,17,22,23,24,25,20,26,21,27/E:(22,23)/rA:44cCCCCCCCCCCCCCNNNNNNOOOOOOOPHHHHHHHHHHHHHHHHH/rB:;;d1s3;d3;s3;s4;;s8;s8;s9;;s10;d2s5;s2d6;d7;s1s5s11;s6s12s16;s7;;s10s11;s8;s9;;;s13;d20s24s25s26;s1;s2;s8;s9;s10;s11;s12;s12;s12;s13;s13;s19;s19;s22;s23;s24;s25;/rC:2.6262,2.5061,0;;1.7393,1.0052,0;2.6132,1.498,0;.8707,1.5184,0;1.7371,0,0;3.4848,1.0014,0;-.3944,4.756,0;-.6603,3.7905,0;.6046,4.7989,0;.1746,3.2372,0;2.5983,-1.5053,0;2.2974,5.2426,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0074,0;.8761,2.5245,0;2.6039,-.5053,0;4.3505,1.502,0;5.1994,6.0032,0;.9599,3.8637,0;-2.1207,5.0432,0;-1.4679,2.238,0;4.4856,4.7824,0;3.9785,6.717,0;3.2648,5.4961,0;4.2321,5.7497,0;2.9839,2.8555,0;-.4326,-.2506,0;-.3639,5.2551,0;-1.1257,3.9732,0;.5301,5.2933,0;-.1434,2.8514,0;3.0983,-1.5081,0;2.0983,-1.5025,0;2.5955,-2.0053,0;2.1707,5.7263,0;2.4242,4.7589,0;4.3501,2.002,0;4.7837,1.2523,0;-2.2962,5.5114,0;-1.9675,2.2161,0;4.9679,4.6503,0;3.4963,6.8491,0;
Duplicates	DB14636_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14636_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14636_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14636_p0.sdf