CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16628_s0_t1 (13056)

Formula C₁₀H₁₁N₅O₈P

MW 360.2

InChIKey ICXNEGBUBMPWST-HKIQIICTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 36

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -5.26

logP -4.6525

PSA 211.75

MR 78.282

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.81058

PM7_Total_Energy_ev -4848.72837

PM7_Electronic_Energy_ev -33862.56149

PM7_Dipole_Debye 20.76521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.322

PM7_LUMO_Energy_ev 0.691

PM7_COSMO_Area_square_ang 296.54

PM7_COSMO_Volue_cubic_ang 335.18

PM7_Electron_Affinity_ev -0.691

PM7_Ionization_Energy_ev 5.322

PM7_Energy_Gap_ev 6.013

PM7_Global_Hardness_ev 3.0065

PM7_Global_Softness_ev 0.3326126725428239

PM7_Chemical_Potential_ev -2.3155

PM7_Electronigativity_ev 2.3155

PM7_Back_Donation_Energy_ev -0.751625

PM7_Electrophilicity_ev 0.8916581157492101

OPENEYE_Name (1~{R},10~{S},12~{S},17~{R})-5-amino-11,11-dihydroxy-14-oxido-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14$l^{5}-phosphatetracyclo[8.8.0.0^{3,8}.0^{12,17}]octadeca-2,4,8-trien-7-one

SMILES c1(=O)c2=NC3C(N=c2nc([nH]1)N)OC4COP(=O)(OC4C3(O)O)[O-]

Canonical_SMILES Nc1nc2=N[C@@H]3O[C@@H]4CO[P@](=O)(O[C@@H]4C([C@H]3N=c2c(=O)[nH]1)(O)O)O

InChI 1/C10H12N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,17-18H,1H2,(H,19,20)(H3,11,13,14,15,16)/p-1/fC10H11N5O8P/h15H,11H2/q-1

InChI_3D 1S/C10H12N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,17-18H,1H2,(H,19,20)(H3,11,13,14,15,16)/t2-,4+,5+,8-/m1/s1

AuxInfo 1/1/N:5,7,4,6,8,2,1,9,3,10,15,13,12,14,11,16,21,22,17,23,18,19,20,24/E:(17,18)(19,20)/F:m/E:m/rA:35cCCCCCCCCCCNNNNNOOOOOOOO-PHHHHHHHHHHH/rB:;;s1s2;;;s5;s7;s6;s6s8;s1s3;d2s9;d4s6;s2d3;s3;d1;;s5;s7s9;s8;s10;s10;;d17s18s20s23;s5;s5;s6;s7;s8;s9;s11;s15;s15;s21;s22;/rC:.8679,1.5134,0;1.7371,0,0;;1.7358,1.0056,0;6.0765,-.5057,0;3.4735,1.0078,0;5.2104,0,0;5.2154,1.0084,0;3.4738,-.0002,0;4.3415,1.5149,0;0,1.0056,0;2.6038,-.4989,0;2.6012,1.5123,0;.8679,-.4978,0;-.8653,-.5012,0;.8679,2.5134,0;7.3059,1.9373,0;6.9531,-.0086,0;4.3422,-.5012,0;6.0865,1.5111,0;3.2128,2.8523,0;4.9838,2.2813,0;7.9418,.8207,0;6.958,.9998,0;6.3953,-.8909,0;5.7529,-.8868,0;3.0404,.7579,0;4.778,.2511,0;5.6478,.7573,0;3.4731,-.5002,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.3824,3.3226,0;4.8125,2.7511,0;

Duplicates DB16628_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16628_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16628_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16628_s0_t1.sdf

Formula	C₁₀H₁₁N₅O₈P
MW	360.2
InChIKey	ICXNEGBUBMPWST-HKIQIICTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	36
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-5.26
logP	-4.6525
PSA	211.75
MR	78.282
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.81058
PM7_Total_Energy_ev	-4848.72837
PM7_Electronic_Energy_ev	-33862.56149
PM7_Dipole_Debye	20.76521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.322
PM7_LUMO_Energy_ev	0.691
PM7_COSMO_Area_square_ang	296.54
PM7_COSMO_Volue_cubic_ang	335.18
PM7_Electron_Affinity_ev	-0.691
PM7_Ionization_Energy_ev	5.322
PM7_Energy_Gap_ev	6.013
PM7_Global_Hardness_ev	3.0065
PM7_Global_Softness_ev	0.3326126725428239
PM7_Chemical_Potential_ev	-2.3155
PM7_Electronigativity_ev	2.3155
PM7_Back_Donation_Energy_ev	-0.751625
PM7_Electrophilicity_ev	0.8916581157492101
OPENEYE_Name	(1~{R},10~{S},12~{S},17~{R})-5-amino-11,11-dihydroxy-14-oxido-14-oxo-13,15,18-trioxa-2,4,6,9-tetraza-14$l^{5}-phosphatetracyclo[8.8.0.0^{3,8}.0^{12,17}]octadeca-2,4,8-trien-7-one
SMILES	c1(=O)c2=NC3C(N=c2nc([nH]1)N)OC4COP(=O)(OC4C3(O)O)[O-]
Canonical_SMILES	Nc1nc2=N[C@@H]3O[C@@H]4CO[P@](=O)(O[C@@H]4C([C@H]3N=c2c(=O)[nH]1)(O)O)O
InChI	1/C10H12N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,17-18H,1H2,(H,19,20)(H3,11,13,14,15,16)/p-1/fC10H11N5O8P/h15H,11H2/q-1
InChI_3D	1S/C10H12N5O8P/c11-9-14-6-3(7(16)15-9)12-4-8(13-6)22-2-1-21-24(19,20)23-5(2)10(4,17)18/h2,4-5,8,17-18H,1H2,(H,19,20)(H3,11,13,14,15,16)/t2-,4+,5+,8-/m1/s1
AuxInfo	1/1/N:5,7,4,6,8,2,1,9,3,10,15,13,12,14,11,16,21,22,17,23,18,19,20,24/E:(17,18)(19,20)/F:m/E:m/rA:35cCCCCCCCCCCNNNNNOOOOOOOO-PHHHHHHHHHHH/rB:;;s1s2;;;s5;s7;s6;s6s8;s1s3;d2s9;d4s6;s2d3;s3;d1;;s5;s7s9;s8;s10;s10;;d17s18s20s23;s5;s5;s6;s7;s8;s9;s11;s15;s15;s21;s22;/rC:.8679,1.5134,0;1.7371,0,0;;1.7358,1.0056,0;6.0765,-.5057,0;3.4735,1.0078,0;5.2104,0,0;5.2154,1.0084,0;3.4738,-.0002,0;4.3415,1.5149,0;0,1.0056,0;2.6038,-.4989,0;2.6012,1.5123,0;.8679,-.4978,0;-.8653,-.5012,0;.8679,2.5134,0;7.3059,1.9373,0;6.9531,-.0086,0;4.3422,-.5012,0;6.0865,1.5111,0;3.2128,2.8523,0;4.9838,2.2813,0;7.9418,.8207,0;6.958,.9998,0;6.3953,-.8909,0;5.7529,-.8868,0;3.0404,.7579,0;4.778,.2511,0;5.6478,.7573,0;3.4731,-.5002,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.3824,3.3226,0;4.8125,2.7511,0;
Duplicates	DB16628_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16628_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16628_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/DB16628_s0_t1.sdf