CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105144_m2_t1 (5346)

Formula C₁₀H₁₂N₅O₇P

MW 345.21

InChIKey NFRQAIYRWVCRJW-FZQVCFCYNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.19

logP -2.0926

PSA 206.62

MR 75.3248

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.11

PM7_Total_Energy_ev -4565.0806

PM7_Electronic_Energy_ev -32147.48358

PM7_Dipole_Debye 10.9604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.614

PM7_LUMO_Energy_ev 5.451

PM7_COSMO_Area_square_ang 281.72

PM7_COSMO_Volue_cubic_ang 337.94

PM7_Electron_Affinity_ev -5.451

PM7_Ionization_Energy_ev 0.614

PM7_Energy_Gap_ev 6.065

PM7_Global_Hardness_ev 3.0325

PM7_Global_Softness_ev 0.3297609233305853

PM7_Chemical_Potential_ev 2.4185

PM7_Electronigativity_ev -2.4185

PM7_Back_Donation_Energy_ev -0.758125

PM7_Electrophilicity_ev 0.9644092745259687

OPENEYE_Name 2-amino-9-[[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-phosphonato-tetrahydrofuran-2-yl]methyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1CC3C(C(C(O3)P(=O)([O-])[O-])O)O)nc([nH]c2=O)N

Canonical_SMILES O[C@@H]1[C@@H](Cn2cnc3c2nc(N)[nH]c3=O)O[C@H]([C@@H]1O)P(=O)(O)O

InChI 1/C10H14N5O7P/c11-10-13-7-4(8(18)14-10)12-2-15(7)1-3-5(16)6(17)9(22-3)23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/fC10H12N5O7P/h14H,11H2/q-2

InChI_3D 1S/C10H14N5O7P/c11-10-13-7-4(8(18)14-10)12-2-15(7)1-3-5(16)6(17)9(22-3)23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9+/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,19,20,18,16,21,22,17,23/E:(19,20,21)/F:m/E:m/rA:35cCCCCCCCCCCNNNNNOOOOOO-O-PHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s4s5;s1s3s10;s5;;s8s9;d4;s6;s7;;;s9d16s21s22;s1;s6;s7;s8;s9;s10;s10;s13;s15;s15;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7759,-5.4366,0;3.7552,-5.6463,0;2.6755,-4.4417,0;4.2594,-4.7809,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.6922,-2.8123,0;3.5886,-4.033,0;0,1,0;2.5889,-7.1766,0;5.3517,-6.363,0;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.2759,-5.435,0;3.5996,-6.1215,0;2.1862,-4.5447,0;4.6629,-5.076,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.1317,-7.3789,0;5.4025,-6.8604,0;

Duplicates CHEMBL105144_m2_t1;CHEMBL1179936_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t1.sdf

Formula	C₁₀H₁₂N₅O₇P
MW	345.21
InChIKey	NFRQAIYRWVCRJW-FZQVCFCYNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.19
logP	-2.0926
PSA	206.62
MR	75.3248
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.11
PM7_Total_Energy_ev	-4565.0806
PM7_Electronic_Energy_ev	-32147.48358
PM7_Dipole_Debye	10.9604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.614
PM7_LUMO_Energy_ev	5.451
PM7_COSMO_Area_square_ang	281.72
PM7_COSMO_Volue_cubic_ang	337.94
PM7_Electron_Affinity_ev	-5.451
PM7_Ionization_Energy_ev	0.614
PM7_Energy_Gap_ev	6.065
PM7_Global_Hardness_ev	3.0325
PM7_Global_Softness_ev	0.3297609233305853
PM7_Chemical_Potential_ev	2.4185
PM7_Electronigativity_ev	-2.4185
PM7_Back_Donation_Energy_ev	-0.758125
PM7_Electrophilicity_ev	0.9644092745259687
OPENEYE_Name	2-amino-9-[[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-phosphonato-tetrahydrofuran-2-yl]methyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CC3C(C(C(O3)P(=O)([O-])[O-])O)O)nc([nH]c2=O)N
Canonical_SMILES	O[C@@H]1[C@@H](Cn2cnc3c2nc(N)[nH]c3=O)O[C@H]([C@@H]1O)P(=O)(O)O
InChI	1/C10H14N5O7P/c11-10-13-7-4(8(18)14-10)12-2-15(7)1-3-5(16)6(17)9(22-3)23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/p-2/fC10H12N5O7P/h14H,11H2/q-2
InChI_3D	1S/C10H14N5O7P/c11-10-13-7-4(8(18)14-10)12-2-15(7)1-3-5(16)6(17)9(22-3)23(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9+/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,3,4,9,5,15,11,12,13,14,19,20,18,16,21,22,17,23/E:(19,20,21)/F:m/E:m/rA:35cCCCCCCCCCCNNNNNOOOOOO-O-PHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s2;s3d5;s4s5;s1s3s10;s5;;s8s9;d4;s6;s7;;;s9d16s21s22;s1;s6;s7;s8;s9;s10;s10;s13;s15;s15;s19;s20;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.7759,-5.4366,0;3.7552,-5.6463,0;2.6755,-4.4417,0;4.2594,-4.7809,0;2.1348,-2.7774,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;4.6922,-2.8123,0;3.5886,-4.033,0;0,1,0;2.5889,-7.1766,0;5.3517,-6.363,0;6.1751,-4.1543,0;6.1047,-2.7419,0;5.4336,-3.4833,0;2.9178,-1.0115,0;2.2759,-5.435,0;3.5996,-6.1215,0;2.1862,-4.5447,0;4.6629,-5.076,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;2.1317,-7.3789,0;5.4025,-6.8604,0;
Duplicates	CHEMBL105144_m2_t1;CHEMBL1179936_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105144_m2_t1.sdf