CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03948_p0 (4244)

Formula C₁₀H₁₃ClN₄O₇P

MW 367.66

InChIKey ALOBOMYIOYNCBS-UMISMUGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.09

logP -1.3727

PSA 171.11

MR 75.0844

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.53242

PM7_Total_Energy_ev -4652.42654

PM7_Electronic_Energy_ev -31948.77194

PM7_Dipole_Debye 12.24575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.402

PM7_LUMO_Energy_ev -5.881

PM7_COSMO_Area_square_ang 316.84

PM7_COSMO_Volue_cubic_ang 358.84

PM7_Electron_Affinity_ev 5.881

PM7_Ionization_Energy_ev 12.402

PM7_Energy_Gap_ev 6.521

PM7_Global_Hardness_ev 3.2605

PM7_Global_Softness_ev 0.30670142616163165

PM7_Chemical_Potential_ev -9.1415

PM7_Electronigativity_ev 9.1415

PM7_Back_Donation_Energy_ev -0.815125

PM7_Electrophilicity_ev 12.815062452077902

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-chloropurin-1-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc[nH+]c2Cl

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH+]c2Cl)COP(=O)(O)O

InChI 1/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/fC10H13ClN4O7P/h12,18-19H/q+1

InChI_3D 1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,2,1,8,3,6,7,5,4,9,23,14,12,11,13,17,18,15,19,20,21,16,22/E:(18,19,20)/F:10,2,1,8,3,6,7,5,4,9,23,14,12,11,13,17,18,19,20,15,21,16,22/E:(18,19)/rA:36cCCCCCCCCCCNNNN+OOOOOOOPClHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s4s9;s2d5;;s8s9;s6;s7;;;s10;d15s19s20s21;s5;s1;s2;s6;s7;s8;s9;s10;s10;s14;s17;s18;s19;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates DB03948_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03948_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03948_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03948_p0.sdf

Formula	C₁₀H₁₃ClN₄O₇P
MW	367.66
InChIKey	ALOBOMYIOYNCBS-UMISMUGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.09
logP	-1.3727
PSA	171.11
MR	75.0844
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.53242
PM7_Total_Energy_ev	-4652.42654
PM7_Electronic_Energy_ev	-31948.77194
PM7_Dipole_Debye	12.24575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.402
PM7_LUMO_Energy_ev	-5.881
PM7_COSMO_Area_square_ang	316.84
PM7_COSMO_Volue_cubic_ang	358.84
PM7_Electron_Affinity_ev	5.881
PM7_Ionization_Energy_ev	12.402
PM7_Energy_Gap_ev	6.521
PM7_Global_Hardness_ev	3.2605
PM7_Global_Softness_ev	0.30670142616163165
PM7_Chemical_Potential_ev	-9.1415
PM7_Electronigativity_ev	9.1415
PM7_Back_Donation_Energy_ev	-0.815125
PM7_Electrophilicity_ev	12.815062452077902
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-chloropurin-1-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)nc[nH+]c2Cl
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH+]c2Cl)COP(=O)(O)O
InChI	1/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/fC10H13ClN4O7P/h12,18-19H/q+1
InChI_3D	1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/p+1/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,2,1,8,3,6,7,5,4,9,23,14,12,11,13,17,18,15,19,20,21,16,22/E:(18,19,20)/F:10,2,1,8,3,6,7,5,4,9,23,14,12,11,13,17,18,19,20,15,21,16,22/E:(18,19)/rA:36cCCCCCCCCCCNNNN+OOOOOOOPClHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s4s9;s2d5;;s8s9;s6;s7;;;s10;d15s19s20s21;s5;s1;s2;s6;s7;s8;s9;s10;s10;s14;s17;s18;s19;s20;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;3.2201,-3.9826,0;2.2408,-3.7733,0;3.7188,-3.1159,0;2.1348,-2.7774,0;4.8931,-1.8184,0;1.8258,-.1969,0;0,-2.0116,0;1.8258,-1.8263,0;-.868,-.5079,0;6.9061,.406,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.4937,.3355,0;6.9765,-1.0065,0;5.5641,-1.0769,0;6.2351,-.3355,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;3.677,-4.1857,0;2.1883,-4.2706,0;4.1232,-3.41,0;1.6458,-2.8816,0;5.2638,-2.1539,0;4.5223,-1.4829,0;-1.3017,-.2592,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	DB03948_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03948_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03948_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03948_p0.sdf