CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198761_m2 (2541691)

Formula C₁₁H₁₅N₅O₉P₂

MW 423.22

InChIKey VGXYLSOVNUSSKA-RXVSLRFHNA-J

Entry_Date 2023-09-01

Net_Charge -4

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 14

Lipinski_Violations 1

XLogP3 0

XLogP -5.09

logP -0.7972

PSA 242.73

MR 91.9943

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.90366

PM7_Total_Energy_ev -5489.20451

PM7_Electronic_Energy_ev -39365.25697

PM7_Dipole_Debye 24.05118

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.479

PM7_LUMO_Energy_ev 9.059

PM7_COSMO_Area_square_ang 360.98

PM7_COSMO_Volue_cubic_ang 425.73

PM7_Electron_Affinity_ev -9.059

PM7_Ionization_Energy_ev -3.479

PM7_Energy_Gap_ev 5.58

PM7_Global_Hardness_ev 2.79

PM7_Global_Softness_ev 0.35842293906810035

PM7_Chemical_Potential_ev 6.269

PM7_Electronigativity_ev -6.269

PM7_Back_Donation_Energy_ev -0.6975

PM7_Electrophilicity_ev 7.043075448028674

OPENEYE_Name 2-amino-9-[3-(phosphonatomethoxy)-2-(phosphonatomethoxymethyl)propyl]-1~{H}-purin-6-one

SMILES c1nc2c(n1CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])nc([nH]c2=O)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)n(cn2)CC(COCP(=O)(O)O)COCP(=O)(O)O

InChI 1/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)/p-4/fC11H15N5O9P2/h15H,12H2/q-4

InChI_3D 1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)

AuxInfo 1/1/N:6,7,8,1,9,10,11,2,3,4,5,16,12,13,15,14,21,17,18,22,19,20,23,24,25,26,27/E:(2,3)(5,6)(18,19,20,21,22,23)(24,25)(26,27)/gE:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCNNNNNO-O-O-O-OOOOOPPHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s6s7s8;d1s2;s3d5;s1s3s6;s4s5;s5;;;;;d4;;;s7s9;s8s10;s9s17s18d22;s10s19s20d23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s16;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;1.4927,-4.0374,0;3.3948,-3.4195,0;-.4095,-4.6554,0;5.297,-2.8015,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-1.6695,-4.0133,0;-1.0516,-5.9154,0;6.557,-3.4436,0;5.9391,-1.5415,0;0,1,0;-2.3116,-5.2733,0;7.1991,-2.1836,0;.5416,-4.3464,0;4.3459,-3.1105,0;-1.3605,-4.9643,0;6.248,-2.4926,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.3382,-3.5619,0;1.6472,-4.5129,0;3.5493,-3.895,0;3.2403,-2.9439,0;-.564,-4.1798,0;-.255,-5.1309,0;5.4514,-3.2771,0;5.1425,-2.326,0;2.5982,-4.204,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;

Duplicates CHEMBL5198761_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198761_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198761_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198761_m2.sdf

Formula	C₁₁H₁₅N₅O₉P₂
MW	423.22
InChIKey	VGXYLSOVNUSSKA-RXVSLRFHNA-J
Entry_Date	2023-09-01
Net_Charge	-4
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	14
Lipinski_Violations	1
XLogP3	0
XLogP	-5.09
logP	-0.7972
PSA	242.73
MR	91.9943
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.90366
PM7_Total_Energy_ev	-5489.20451
PM7_Electronic_Energy_ev	-39365.25697
PM7_Dipole_Debye	24.05118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.479
PM7_LUMO_Energy_ev	9.059
PM7_COSMO_Area_square_ang	360.98
PM7_COSMO_Volue_cubic_ang	425.73
PM7_Electron_Affinity_ev	-9.059
PM7_Ionization_Energy_ev	-3.479
PM7_Energy_Gap_ev	5.58
PM7_Global_Hardness_ev	2.79
PM7_Global_Softness_ev	0.35842293906810035
PM7_Chemical_Potential_ev	6.269
PM7_Electronigativity_ev	-6.269
PM7_Back_Donation_Energy_ev	-0.6975
PM7_Electrophilicity_ev	7.043075448028674
OPENEYE_Name	2-amino-9-[3-(phosphonatomethoxy)-2-(phosphonatomethoxymethyl)propyl]-1~{H}-purin-6-one
SMILES	c1nc2c(n1CC(COCP(=O)([O-])[O-])COCP(=O)([O-])[O-])nc([nH]c2=O)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)n(cn2)CC(COCP(=O)(O)O)COCP(=O)(O)O
InChI	1/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)/p-4/fC11H15N5O9P2/h15H,12H2/q-4
InChI_3D	1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)
AuxInfo	1/1/N:6,7,8,1,9,10,11,2,3,4,5,16,12,13,15,14,21,17,18,22,19,20,23,24,25,26,27/E:(2,3)(5,6)(18,19,20,21,22,23)(24,25)(26,27)/gE:(1,2)/F:m/E:m/rA:42nCCCCCCCCCCCNNNNNO-O-O-O-OOOOOPPHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;;s6s7s8;d1s2;s3d5;s1s3s6;s4s5;s5;;;;;d4;;;s7s9;s8s10;s9s17s18d22;s10s19s20d23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s15;s16;s16;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.1348,-2.7774,0;1.4927,-4.0374,0;3.3948,-3.4195,0;-.4095,-4.6554,0;5.297,-2.8015,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;-1.7333,-2.0149,0;-1.6695,-4.0133,0;-1.0516,-5.9154,0;6.557,-3.4436,0;5.9391,-1.5415,0;0,1,0;-2.3116,-5.2733,0;7.1991,-2.1836,0;.5416,-4.3464,0;4.3459,-3.1105,0;-1.3605,-4.9643,0;6.248,-2.4926,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;1.3382,-3.5619,0;1.6472,-4.5129,0;3.5493,-3.895,0;3.2403,-2.9439,0;-.564,-4.1798,0;-.255,-5.1309,0;5.4514,-3.2771,0;5.1425,-2.326,0;2.5982,-4.204,0;-1.3017,-.2592,0;-1.7326,-2.5149,0;-2.1667,-1.7655,0;
Duplicates	CHEMBL5198761_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198761_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198761_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198761_m2.sdf