CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15550_s0_p7 (12504)

Formula C₁₇H₂₀ClN₅O₄P

MW 424.8

InChIKey GWNHAOBXDGOXRR-RNNFMYHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 3.4076

PSA 125.44

MR 105.221

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.52365

PM7_Total_Energy_ev -4906.55656

PM7_Electronic_Energy_ev -41784.4384

PM7_Dipole_Debye 12.2321

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.864

PM7_LUMO_Energy_ev -4.926

PM7_COSMO_Area_square_ang 349.28

PM7_COSMO_Volue_cubic_ang 473.75

PM7_Electron_Affinity_ev 4.926

PM7_Ionization_Energy_ev 11.864

PM7_Energy_Gap_ev 6.938

PM7_Global_Hardness_ev 3.469

PM7_Global_Softness_ev 0.28826751225136926

PM7_Chemical_Potential_ev -8.395

PM7_Electronigativity_ev 8.395

PM7_Back_Donation_Energy_ev -0.86725

PM7_Electrophilicity_ev 10.157974200057653

OPENEYE_Name 9-[2-[[(2~{S},4~{S})-4-(3-chlorophenyl)-2-oxo-1,3,2$l^{5}-dioxaphosphinan-2-yl]methoxy]ethyl]purin-1-ium-6-amine

SMILES c1cc(cc(c1)Cl)C2CCOP(=O)(O2)COCCn3cnc4c3nc[nH+]c4N

Canonical_SMILES Clc1cccc(c1)[C@@H]1CCO[P@](=O)(O1)COCCn1cnc2c1nc[nH+]c2N

InChI 1/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/p+1/fC17H20ClN5O4P/h20H,19H2/q+1

InChI_3D 1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/p+1/t14-,28-/m0/s1

AuxInfo 1/1/N:1,2,3,12,15,13,16,4,11,7,17,5,6,14,8,10,9,28,22,20,19,18,21,23,26,24,25,27/F:m/rA:48cCCCCCCCCCCCCCCCCCNNN+NNOOOOPClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d8;s8;;;s12;s5s12;;s15;;d7s8;s9d11;d10s11;s7s9s15;s10;;s13;s14;s16s17;s17d23s24s25;s6;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s22;s22;s20;s11;/rC:6.477,-8.674,0;5.4974,-8.4732,0;6.7918,-9.6286,0;5.1441,-10.1719,0;4.8293,-9.2173,0;6.1269,-10.3825,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.8612,-9.1579,0;2.2394,-8.3682,0;3.8505,-9.0122,0;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;4.4844,-6.8238,0;2.6069,-7.4329,0;4.2242,-8.0846,0;2.7527,-4.6795,0;3.6024,-7.295,0;6.44,-11.3322,0;6.8094,-8.3005,0;5.3408,-7.9983,0;7.2816,-9.729,0;4.81,-10.544,0;2.9178,-1.0115,0;3.0184,-9.6325,0;2.4209,-9.3947,0;1.907,-8.7417,0;1.8134,-8.1065,0;3.8355,-9.512,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-.433,1.25,0;.433,1.25,0;-1.3017,-.2592,0;-1.3007,-1.7643,0;

Duplicates DB15550_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15550_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15550_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15550_s0_p7.sdf

Formula	C₁₇H₂₀ClN₅O₄P
MW	424.8
InChIKey	GWNHAOBXDGOXRR-RNNFMYHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	3.4076
PSA	125.44
MR	105.221
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.52365
PM7_Total_Energy_ev	-4906.55656
PM7_Electronic_Energy_ev	-41784.4384
PM7_Dipole_Debye	12.2321
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.864
PM7_LUMO_Energy_ev	-4.926
PM7_COSMO_Area_square_ang	349.28
PM7_COSMO_Volue_cubic_ang	473.75
PM7_Electron_Affinity_ev	4.926
PM7_Ionization_Energy_ev	11.864
PM7_Energy_Gap_ev	6.938
PM7_Global_Hardness_ev	3.469
PM7_Global_Softness_ev	0.28826751225136926
PM7_Chemical_Potential_ev	-8.395
PM7_Electronigativity_ev	8.395
PM7_Back_Donation_Energy_ev	-0.86725
PM7_Electrophilicity_ev	10.157974200057653
OPENEYE_Name	9-[2-[[(2~{S},4~{S})-4-(3-chlorophenyl)-2-oxo-1,3,2$l^{5}-dioxaphosphinan-2-yl]methoxy]ethyl]purin-1-ium-6-amine
SMILES	c1cc(cc(c1)Cl)C2CCOP(=O)(O2)COCCn3cnc4c3nc[nH+]c4N
Canonical_SMILES	Clc1cccc(c1)[C@@H]1CCO[P@](=O)(O1)COCCn1cnc2c1nc[nH+]c2N
InChI	1/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/p+1/fC17H20ClN5O4P/h20H,19H2/q+1
InChI_3D	1S/C17H19ClN5O4P/c18-13-3-1-2-12(8-13)14-4-6-26-28(24,27-14)11-25-7-5-23-10-22-15-16(19)20-9-21-17(15)23/h1-3,8-10,14H,4-7,11H2,(H2,19,20,21)/p+1/t14-,28-/m0/s1
AuxInfo	1/1/N:1,2,3,12,15,13,16,4,11,7,17,5,6,14,8,10,9,28,22,20,19,18,21,23,26,24,25,27/F:m/rA:48cCCCCCCCCCCCCCCCCCNNN+NNOOOOPClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d8;s8;;;s12;s5s12;;s15;;d7s8;s9d11;d10s11;s7s9s15;s10;;s13;s14;s16s17;s17d23s24s25;s6;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s22;s22;s20;s11;/rC:6.477,-8.674,0;5.4974,-8.4732,0;6.7918,-9.6286,0;5.1441,-10.1719,0;4.8293,-9.2173,0;6.1269,-10.3825,0;2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;2.8612,-9.1579,0;2.2394,-8.3682,0;3.8505,-9.0122,0;2.1348,-2.7774,0;2.4437,-3.7284,0;3.0617,-5.6306,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;4.4844,-6.8238,0;2.6069,-7.4329,0;4.2242,-8.0846,0;2.7527,-4.6795,0;3.6024,-7.295,0;6.44,-11.3322,0;6.8094,-8.3005,0;5.3408,-7.9983,0;7.2816,-9.729,0;4.81,-10.544,0;2.9178,-1.0115,0;3.0184,-9.6325,0;2.4209,-9.3947,0;1.907,-8.7417,0;1.8134,-8.1065,0;3.8355,-9.512,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;3.5372,-5.4761,0;2.5861,-5.7851,0;-.433,1.25,0;.433,1.25,0;-1.3017,-.2592,0;-1.3007,-1.7643,0;
Duplicates	DB15550_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15550_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15550_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15550_s0_p7.sdf