CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43967 (13299)

Formula C₁₂H₁₈N₅O₈P

MW 391.28

InChIKey IWJFVRMOIKWYNZ-MJMHIOLYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -2.34

logP -2.0859

PSA 193.07

MR 86.2124

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.12915

PM7_Total_Energy_ev -5187.52268

PM7_Electronic_Energy_ev -40240.02231

PM7_Dipole_Debye 9.32909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.375

PM7_COSMO_Area_square_ang 332.76

PM7_COSMO_Volue_cubic_ang 398.16

PM7_Electron_Affinity_ev 0.375

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.468

PM7_Global_Hardness_ev 4.234

PM7_Global_Softness_ev 0.23618327822390175

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -1.0585

PM7_Electrophilicity_ev 2.5086066367501183

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[2-(dimethylamino)-6-oxo-1~{H}-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc([nH]c2=O)N(C)C

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc([nH]c2=O)N(C)C)COP(=O)(O)O

InChI 1/C12H18N5O8P/c1-16(2)12-14-9-6(10(20)15-12)13-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,20)(H2,21,22,23)/f/h15,21-22H

InChI_3D 1S/C12H18N5O8P/c1-16(2)12-14-9-6(10(20)15-12)13-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,20)(H2,21,22,23)/t5-,7-,8-,11-/m1/s1

AuxInfo 1/1/N:10,11,12,1,8,2,6,7,3,4,9,5,13,14,16,17,15,21,22,18,19,23,24,25,20,26/E:(1,2)(21,22,23)/F:10,11,12,1,8,2,6,7,3,4,9,5,13,14,16,17,15,21,22,18,23,24,19,25,20,26/E:(1,2)(21,22)/rA:44cCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;;s8;d1s2;s3d5;s1s3s9;s4s5;s5s10s11;d4;;s8s9;s6;s7;;;s12;d19s23s24s25;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;s21;s22;s23;s24;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;-2.6,-1.5161,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-3.0334,-1.2667,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;

Duplicates ChEBI43967

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43967.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43967.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43967.sdf

Formula	C₁₂H₁₈N₅O₈P
MW	391.28
InChIKey	IWJFVRMOIKWYNZ-MJMHIOLYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-2.34
logP	-2.0859
PSA	193.07
MR	86.2124
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.12915
PM7_Total_Energy_ev	-5187.52268
PM7_Electronic_Energy_ev	-40240.02231
PM7_Dipole_Debye	9.32909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.375
PM7_COSMO_Area_square_ang	332.76
PM7_COSMO_Volue_cubic_ang	398.16
PM7_Electron_Affinity_ev	0.375
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.468
PM7_Global_Hardness_ev	4.234
PM7_Global_Softness_ev	0.23618327822390175
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-1.0585
PM7_Electrophilicity_ev	2.5086066367501183
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[2-(dimethylamino)-6-oxo-1~{H}-purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc([nH]c2=O)N(C)C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc([nH]c2=O)N(C)C)COP(=O)(O)O
InChI	1/C12H18N5O8P/c1-16(2)12-14-9-6(10(20)15-12)13-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,20)(H2,21,22,23)/f/h15,21-22H
InChI_3D	1S/C12H18N5O8P/c1-16(2)12-14-9-6(10(20)15-12)13-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H,14,15,20)(H2,21,22,23)/t5-,7-,8-,11-/m1/s1
AuxInfo	1/1/N:10,11,12,1,8,2,6,7,3,4,9,5,13,14,16,17,15,21,22,18,19,23,24,25,20,26/E:(1,2)(21,22,23)/F:10,11,12,1,8,2,6,7,3,4,9,5,13,14,16,17,15,21,22,18,23,24,19,25,20,26/E:(1,2)(21,22)/rA:44cCCCCCCCCCCCCNNNNNOOOOOOOOPHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;;;s8;d1s2;s3d5;s1s3s9;s4s5;s5s10s11;d4;;s8s9;s6;s7;;;s12;d19s23s24s25;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s16;s21;s22;s23;s24;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-1.7319,-3.0149,0;-2.6,-1.5161,0;.512,-5.6468,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;0,1,0;-.4138,-8.5003,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.0564,-7.2405,0;.846,-7.8578,0;.2034,-6.598,0;-.1052,-7.5492,0;2.9178,-1.0115,0;1.7146,-4.8232,0;2.969,-4.017,0;.5628,-3.8795,0;2.5917,-2.5743,0;-1.2319,-3.0142,0;-2.2319,-3.0156,0;-1.7312,-3.5149,0;-2.8494,-1.9495,0;-2.3507,-1.0828,0;-3.0334,-1.2667,0;.9876,-5.8011,0;.0365,-5.4925,0;-1.3017,-.2592,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.4278,-7.5753,0;1.2174,-7.5231,0;
Duplicates	ChEBI43967
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43967.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43967.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43967.sdf