CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16075 (12805)

Formula C₁₀H₁₂ClN₅O₄

MW 301.69

InChIKey MHDPPLULTMGBSI-GAJRPKRDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.7454

PSA 139.54

MR 67.6838

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.07226

PM7_Total_Energy_ev -3767.81121

PM7_Electronic_Energy_ev -25658.21938

PM7_Dipole_Debye 3.09812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.295

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 276.18

PM7_COSMO_Volue_cubic_ang 310.02

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.295

PM7_Energy_Gap_ev 8.476

PM7_Global_Hardness_ev 4.238

PM7_Global_Softness_ev 0.23596035865974516

PM7_Chemical_Potential_ev -5.057

PM7_Electronigativity_ev 5.057

PM7_Back_Donation_Energy_ev -1.0595

PM7_Electrophilicity_ev 3.017136503067485

OPENEYE_Name (2~{R},3~{R},4~{S},5~{R})-2-(6-amino-8-chloro-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)CO)O)O)Cl

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Cl)nc2c1ncnc2N

InChI 1/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/f/h12H2

InChI_3D 1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1

AuxInfo 1/1/N:10,1,8,2,6,7,4,3,9,5,20,15,12,11,13,14,19,17,18,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s3;s1d4;s2d5;s3s5s9;s4;s8s9;s6;s7;s10;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;3.4178,-1.0114,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;

Duplicates DB16075

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16075.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16075.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16075.sdf

Formula	C₁₀H₁₂ClN₅O₄
MW	301.69
InChIKey	MHDPPLULTMGBSI-GAJRPKRDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.7454
PSA	139.54
MR	67.6838
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.07226
PM7_Total_Energy_ev	-3767.81121
PM7_Electronic_Energy_ev	-25658.21938
PM7_Dipole_Debye	3.09812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.295
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	276.18
PM7_COSMO_Volue_cubic_ang	310.02
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.295
PM7_Energy_Gap_ev	8.476
PM7_Global_Hardness_ev	4.238
PM7_Global_Softness_ev	0.23596035865974516
PM7_Chemical_Potential_ev	-5.057
PM7_Electronigativity_ev	5.057
PM7_Back_Donation_Energy_ev	-1.0595
PM7_Electrophilicity_ev	3.017136503067485
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{R})-2-(6-amino-8-chloro-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1nc2c(c(n1)N)nc(n2C3C(C(C(O3)CO)O)O)Cl
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Cl)nc2c1ncnc2N
InChI	1/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/f/h12H2
InChI_3D	1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
AuxInfo	1/1/N:10,1,8,2,6,7,4,3,9,5,20,15,12,11,13,14,19,17,18,16/F:m/rA:32cCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHH/rB:;d2;s2;;;s6;s6;s7;s8;d1s3;s1d4;s2d5;s3s5s9;s4;s8s9;s6;s7;s10;s5;s1;s6;s7;s8;s9;s10;s10;s15;s15;s17;s18;s19;/rC:-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;2.4178,-1.0115,0;1.965,-4.3904,0;2.6343,-3.6455,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-.6605,-3.6225,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;1.1523,-2.9869,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6392,-3.417,0;3.4178,-1.0114,0;-1.3007,-1.7643,0;1.7146,-4.8232,0;2.969,-4.017,0;.8978,-4.4578,0;2.5917,-2.5743,0;-.7633,-4.1119,0;-.5577,-3.1332,0;-.433,1.25,0;.433,1.25,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-1.9728,-3.7894,0;
Duplicates	DB16075
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16075.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16075.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16075.sdf