CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104784 (4980)

Formula C₁₀H₁₆ClN₅O₈P₂

MW 431.67

InChIKey GMCUIIHBWNOHIM-BSXJVRQUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 13

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -1.16

logP 0.4292

PSA 208.77

MR 89.4659

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.06905

PM7_Total_Energy_ev -5361.00021

PM7_Electronic_Energy_ev -39209.94256

PM7_Dipole_Debye 4.20513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 354.92

PM7_COSMO_Volue_cubic_ang 421.12

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.9145

PM7_Electronigativity_ev 4.9145

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.9074648188274947

OPENEYE_Name [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxy-propyl] dihydrogen phosphate

SMILES c1nc2c(n1CC(COP(=O)(O)O)COP(=O)(O)O)nc(nc2NC)Cl

Canonical_SMILES CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O

InChI 1/C10H16ClN5O8P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23-25(17,18)19)4-24-26(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)/f/h12,17-18,20-21H

InChI_3D 1S/C10H16ClN5O8P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23-25(17,18)19)4-24-26(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)

AuxInfo 1/1/N:6,7,8,9,1,10,2,4,3,5,26,15,11,13,12,14,16,18,19,17,20,21,22,23,24,25/E:(3,4)(17,18,19,20,21,22)(23,24)(25,26)/gE:(2,3)/F:6,7,8,9,1,10,2,4,3,5,26,15,11,13,12,14,18,19,16,20,21,17,22,23,24,25/E:(3,4)(17,18,20,21)(19,22)(23,24)(25,26)/rA:42nCCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s7s8s9;d1s2;s3d5;d4s5;s1s3s7;s4s6;;;;;;;s8;s9;d16s18s19s22;d17s20s21s23;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s15;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.866,1.5,0;2.1348,-2.7774,0;1.4927,-4.0374,0;3.3948,-3.4195,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.3605,-4.9643,0;6.248,-2.4926,0;-.1005,-5.6064,0;-.7184,-3.7043,0;4.988,-1.8505,0;5.6059,-3.7526,0;.5416,-4.3464,0;4.3459,-3.1105,0;-.4095,-4.6554,0;5.297,-2.8015,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;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;2.5982,-4.204,0;-.433,1.25,0;-.4351,-5.978,0;-.3839,-3.3327,0;5.3226,-1.4789,0;5.2713,-4.1242,0;

Duplicates CHEMBL104784

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104784.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104784.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104784.sdf

Formula	C₁₀H₁₆ClN₅O₈P₂
MW	431.67
InChIKey	GMCUIIHBWNOHIM-BSXJVRQUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	13
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-1.16
logP	0.4292
PSA	208.77
MR	89.4659
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.06905
PM7_Total_Energy_ev	-5361.00021
PM7_Electronic_Energy_ev	-39209.94256
PM7_Dipole_Debye	4.20513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	354.92
PM7_COSMO_Volue_cubic_ang	421.12
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.9145
PM7_Electronigativity_ev	4.9145
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.9074648188274947
OPENEYE_Name	[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonooxy-propyl] dihydrogen phosphate
SMILES	c1nc2c(n1CC(COP(=O)(O)O)COP(=O)(O)O)nc(nc2NC)Cl
Canonical_SMILES	CNc1nc(Cl)nc2c1ncn2CC(COP(=O)(O)O)COP(=O)(O)O
InChI	1/C10H16ClN5O8P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23-25(17,18)19)4-24-26(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)/f/h12,17-18,20-21H
InChI_3D	1S/C10H16ClN5O8P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23-25(17,18)19)4-24-26(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)
AuxInfo	1/1/N:6,7,8,9,1,10,2,4,3,5,26,15,11,13,12,14,16,18,19,17,20,21,22,23,24,25/E:(3,4)(17,18,19,20,21,22)(23,24)(25,26)/gE:(2,3)/F:6,7,8,9,1,10,2,4,3,5,26,15,11,13,12,14,18,19,16,20,21,17,22,23,24,25/E:(3,4)(17,18,20,21)(19,22)(23,24)(25,26)/rA:42nCCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;;s7s8s9;d1s2;s3d5;d4s5;s1s3s7;s4s6;;;;;;;s8;s9;d16s18s19s22;d17s20s21s23;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s15;s18;s19;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;.866,1.5,0;2.1348,-2.7774,0;1.4927,-4.0374,0;3.3948,-3.4195,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-1.3605,-4.9643,0;6.248,-2.4926,0;-.1005,-5.6064,0;-.7184,-3.7043,0;4.988,-1.8505,0;5.6059,-3.7526,0;.5416,-4.3464,0;4.3459,-3.1105,0;-.4095,-4.6554,0;5.297,-2.8015,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;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;2.5982,-4.204,0;-.433,1.25,0;-.4351,-5.978,0;-.3839,-3.3327,0;5.3226,-1.4789,0;5.2713,-4.1242,0;
Duplicates	CHEMBL104784
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104784.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104784.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104784.sdf