CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104600 (4780)

Formula C₉H₁₄ClN₅O₈P₂

MW 417.64

InChIKey QVRLIRWXYXQYQU-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 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 -1.38

logP 0.3541

PSA 208.77

MR 84.6589

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.61541

PM7_Total_Energy_ev -5211.10032

PM7_Electronic_Energy_ev -37119.76188

PM7_Dipole_Debye 0.69079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 348.92

PM7_COSMO_Volue_cubic_ang 408.11

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 8.318

PM7_Global_Hardness_ev 4.159

PM7_Global_Softness_ev 0.24044241404183697

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.03975

PM7_Electrophilicity_ev 2.706783481606155

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

SMILES c1nc2c(n1C(COP(=O)(O)O)COP(=O)(O)O)nc(nc2NC)Cl

Canonical_SMILES CNc1nc(Cl)nc2c1ncn2C(COP(=O)(O)O)COP(=O)(O)O

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

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:(2,3)(16,17,18,19,20,21)(22,23)(24,25)/gE:(2,3)/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:(2,3)(16,17,19,20)(18,21)(22,23)(24,25)/rA:39nCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s7s8;d1s2;s3d5;d4s5;s1s3s9;s4s6;;;;;;;s7;s8;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;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.3423,-6.6529,0;6.1708,-2.2548,0;2.9844,-5.3928,0;1.0823,-6.0108,0;5.5287,-3.5148,0;4.9107,-1.6127,0;1.7244,-4.7507,0;4.2686,-2.8727,0;2.0334,-5.7018,0;5.2197,-2.5638,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;2.521,-3.9662,0;-.433,1.25,0;3.356,-5.7274,0;.7107,-5.6762,0;6.0178,-3.6188,0;4.4217,-1.5087,0;

Duplicates CHEMBL104600

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104600.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104600.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104600.sdf

Formula	C₉H₁₄ClN₅O₈P₂
MW	417.64
InChIKey	QVRLIRWXYXQYQU-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	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	-1.38
logP	0.3541
PSA	208.77
MR	84.6589
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.61541
PM7_Total_Energy_ev	-5211.10032
PM7_Electronic_Energy_ev	-37119.76188
PM7_Dipole_Debye	0.69079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	348.92
PM7_COSMO_Volue_cubic_ang	408.11
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	8.318
PM7_Global_Hardness_ev	4.159
PM7_Global_Softness_ev	0.24044241404183697
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.03975
PM7_Electrophilicity_ev	2.706783481606155
OPENEYE_Name	[2-[2-chloro-6-(methylamino)purin-9-yl]-3-phosphonooxy-propyl] dihydrogen phosphate
SMILES	c1nc2c(n1C(COP(=O)(O)O)COP(=O)(O)O)nc(nc2NC)Cl
Canonical_SMILES	CNc1nc(Cl)nc2c1ncn2C(COP(=O)(O)O)COP(=O)(O)O
InChI	1/C9H14ClN5O8P2/c1-11-7-6-8(14-9(10)13-7)15(4-12-6)5(2-22-24(16,17)18)3-23-25(19,20)21/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)5(2-22-24(16,17)18)3-23-25(19,20)21/h4-5H,2-3H2,1H3,(H,11,13,14)(H2,16,17,18)(H2,19,20,21)
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:(2,3)(16,17,18,19,20,21)(22,23)(24,25)/gE:(2,3)/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:(2,3)(16,17,19,20)(18,21)(22,23)(24,25)/rA:39nCCCCCCCCCNNNNNOOOOOOOOPPClHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s7s8;d1s2;s3d5;d4s5;s1s3s9;s4s6;;;;;;;s7;s8;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;1.4154,-3.7996,0;3.3176,-3.1817,0;2.3665,-3.4907,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;2.3423,-6.6529,0;6.1708,-2.2548,0;2.9844,-5.3928,0;1.0823,-6.0108,0;5.5287,-3.5148,0;4.9107,-1.6127,0;1.7244,-4.7507,0;4.2686,-2.8727,0;2.0334,-5.7018,0;5.2197,-2.5638,0;-1.7333,-2.0149,0;2.9178,-1.0115,0;1.116,1.067,0;.616,1.933,0;1.299,1.75,0;.9399,-3.9541,0;1.2609,-3.3241,0;3.1631,-2.7062,0;3.4721,-3.6572,0;2.521,-3.9662,0;-.433,1.25,0;3.356,-5.7274,0;.7107,-5.6762,0;6.0178,-3.6188,0;4.4217,-1.5087,0;
Duplicates	CHEMBL104600
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104600.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104600.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104600.sdf