CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1012_p0 (242)

Formula C₁₀H₁₅N₆O₆P

MW 346.24

InChIKey WCNLOVDQFDDWLB-SWSWPSPXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -3.13

logP -0.6151

PSA 201.67

MR 75.1297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.75712

PM7_Total_Energy_ev -4497.48044

PM7_Electronic_Energy_ev -31737.99013

PM7_Dipole_Debye 1.76144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 308.96

PM7_COSMO_Volue_cubic_ang 352.49

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 2.8207552374301677

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-4-amino-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)O)O)N

Canonical_SMILES N[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O

InChI 1/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/f/h18-19H,12H2

InChI_3D 1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,17,20,21,22,18,23/E:(18,19,20)/F:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,20,21,17,22,18,23/E:(18,19)/rA:38cCCCCCCCCCCNNNNNNOOOOOOPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;;s8s9;s7;;;s10;d17s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.3665,-3.4907,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.6947,-2.0532,0;1.9836,-9.2133,0;2.467,-4.486,0;5.3656,-4.8541,0;3.2434,-8.5707,0;1.3411,-7.9534,0;2.6009,-7.3109,0;2.2922,-8.2621,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.8772,-3.5936,0;2.4339,-6.2054,0;3.3851,-6.514,0;-.433,1.25,0;.433,1.25,0;5.1515,-2.2565,0;4.6423,-1.556,0;5.8222,-4.6503,0;3.3476,-9.0597,0;1.2369,-7.4644,0;

Duplicates ChEBI1012_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p0.sdf

Formula	C₁₀H₁₅N₆O₆P
MW	346.24
InChIKey	WCNLOVDQFDDWLB-SWSWPSPXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-3.13
logP	-0.6151
PSA	201.67
MR	75.1297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.75712
PM7_Total_Energy_ev	-4497.48044
PM7_Electronic_Energy_ev	-31737.99013
PM7_Dipole_Debye	1.76144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	308.96
PM7_COSMO_Volue_cubic_ang	352.49
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	2.8207552374301677
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-4-amino-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(c(n1)N)ncn2C3C(C(C(O3)COP(=O)(O)O)O)N
Canonical_SMILES	N[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
InChI	1/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/f/h18-19H,12H2
InChI_3D	1S/C10H15N6O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1,11H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,17,20,21,22,18,23/E:(18,19,20)/F:10,1,2,8,6,3,7,5,4,9,16,15,12,11,13,14,19,20,21,17,22,18,23/E:(18,19)/rA:38cCCCCCCCCCCNNNNNNOOOOOOPHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;s6;s8;d1s4;s1d5;d2s3;s2s4s9;s5;s6;;s8s9;s7;;;s10;d17s20s21s22;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s16;s16;s19;s20;s21;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;3.2792,-3.0822,0;3.9488,-3.8269,0;3.4496,-4.6951,0;2.3665,-3.4907,0;2.9095,-6.3597,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.6947,-2.0532,0;1.9836,-9.2133,0;2.467,-4.486,0;5.3656,-4.8541,0;3.2434,-8.5707,0;1.3411,-7.9534,0;2.6009,-7.3109,0;2.2922,-8.2621,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;3.0287,-2.6494,0;4.2833,-3.4552,0;3.9066,-4.898,0;1.8772,-3.5936,0;2.4339,-6.2054,0;3.3851,-6.514,0;-.433,1.25,0;.433,1.25,0;5.1515,-2.2565,0;4.6423,-1.556,0;5.8222,-4.6503,0;3.3476,-9.0597,0;1.2369,-7.4644,0;
Duplicates	ChEBI1012_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1012_p0.sdf