CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104143 (4282)

Formula C₉H₁₄ClN₅O₈P₂

MW 417.64

InChIKey QXDZYHBVTDYNBU-WUTFGHFKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

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 -1.15

logP 0.1816

PSA 208.77

MR 84.6589

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -417.64998

PM7_Total_Energy_ev -5211.10798

PM7_Electronic_Energy_ev -36738.12908

PM7_Dipole_Debye 3.7442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 343.08

PM7_COSMO_Volue_cubic_ang 398.67

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.8955

PM7_Electronigativity_ev 4.8955

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.889200753465943

OPENEYE_Name [(1~{R})-1-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxy-ethyl] dihydrogen phosphate

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

Canonical_SMILES CNc1nc(Cl)nc2c1ncn2C[C@@H](OP(=O)(O)O)COP(=O)(O)O

InChI 1/C9H14ClN5O8P2/c1-11-7-6-8(14-9(10)13-7)15(4-12-6)2-5(23-25(19,20)21)3-22-24(16,17)18/h4-5H,2-3H2,1H3,(H,11,13,14)(H2,16,17,18)(H2,19,20,21)/f/h11,16-17,19-20H

InChI_3D 1S/C9H14ClN5O8P2/c1-11-7-6-8(14-9(10)13-7)15(4-12-6)2-5(23-25(19,20)21)3-22-24(16,17)18/h4-5H,2-3H2,1H3,(H,11,13,14)(H2,16,17,18)(H2,19,20,21)/t5-/m1/s1

AuxInfo 1/1/N:6,7,8,1,9,2,4,3,5,25,14,10,12,11,13,15,17,18,16,19,20,21,22,23,24/E:(16,17,18)(19,20,21)/F:6,7,8,1,9,2,4,3,5,25,14,10,12,11,13,17,18,15,19,20,16,21,22,23,24/E:(16,17)(19,20)/rA:39cCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s7s8;d1s2;s3d5;d4s5;s1s3s7;s4s6;;;;;;;s8;s9;d15s17s18s21;d16s19s20s22;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s14;s17;s18;s19;s20;/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;2.7527,-4.6795,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;3.6796,-7.5327,0;5.297,-2.8015,0;2.4196,-6.8906,0;4.3217,-6.2727,0;4.6549,-4.0616,0;4.0369,-2.1594,0;3.0617,-5.6306,0;3.3948,-3.4195,0;3.3707,-6.5817,0;4.3459,-3.1105,0;-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;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;-.433,1.25,0;2.3156,-7.3797,0;4.4257,-5.7836,0;5.1439,-4.1656,0;3.5478,-2.0555,0;

Duplicates CHEMBL104143;CHEMBL104886

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104143.sdf

Formula	C₉H₁₄ClN₅O₈P₂
MW	417.64
InChIKey	QXDZYHBVTDYNBU-WUTFGHFKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
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	-1.15
logP	0.1816
PSA	208.77
MR	84.6589
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-417.64998
PM7_Total_Energy_ev	-5211.10798
PM7_Electronic_Energy_ev	-36738.12908
PM7_Dipole_Debye	3.7442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	343.08
PM7_COSMO_Volue_cubic_ang	398.67
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.8955
PM7_Electronigativity_ev	4.8955
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.889200753465943
OPENEYE_Name	[(1~{R})-1-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-2-phosphonooxy-ethyl] dihydrogen phosphate
SMILES	c1nc2c(n1CC(COP(=O)(O)O)OP(=O)(O)O)nc(nc2NC)Cl
Canonical_SMILES	CNc1nc(Cl)nc2c1ncn2C[C@@H](OP(=O)(O)O)COP(=O)(O)O
InChI	1/C9H14ClN5O8P2/c1-11-7-6-8(14-9(10)13-7)15(4-12-6)2-5(23-25(19,20)21)3-22-24(16,17)18/h4-5H,2-3H2,1H3,(H,11,13,14)(H2,16,17,18)(H2,19,20,21)/f/h11,16-17,19-20H
InChI_3D	1S/C9H14ClN5O8P2/c1-11-7-6-8(14-9(10)13-7)15(4-12-6)2-5(23-25(19,20)21)3-22-24(16,17)18/h4-5H,2-3H2,1H3,(H,11,13,14)(H2,16,17,18)(H2,19,20,21)/t5-/m1/s1
AuxInfo	1/1/N:6,7,8,1,9,2,4,3,5,25,14,10,12,11,13,15,17,18,16,19,20,21,22,23,24/E:(16,17,18)(19,20,21)/F:6,7,8,1,9,2,4,3,5,25,14,10,12,11,13,17,18,15,19,20,16,21,22,23,24/E:(16,17)(19,20)/rA:39cCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s7s8;d1s2;s3d5;d4s5;s1s3s7;s4s6;;;;;;;s8;s9;d15s17s18s21;d16s19s20s22;s5;s1;s6;s6;s6;s7;s7;s8;s8;s9;s14;s17;s18;s19;s20;/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;2.7527,-4.6795,0;2.4437,-3.7284,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;3.6796,-7.5327,0;5.297,-2.8015,0;2.4196,-6.8906,0;4.3217,-6.2727,0;4.6549,-4.0616,0;4.0369,-2.1594,0;3.0617,-5.6306,0;3.3948,-3.4195,0;3.3707,-6.5817,0;4.3459,-3.1105,0;-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;3.2282,-4.525,0;2.2772,-4.834,0;1.9682,-3.8829,0;-.433,1.25,0;2.3156,-7.3797,0;4.4257,-5.7836,0;5.1439,-4.1656,0;3.5478,-2.0555,0;
Duplicates	CHEMBL104143;CHEMBL104886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104143.sdf