CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184785_m1 (99479)

Formula C₁₀H₁₁N₄O₈P

MW 346.19

InChIKey GRSZFWQUAKGDAV-CXQWJSBHNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.23

logP -2.1519

PSA 189.83

MR 72.0054

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.22827

PM7_Total_Energy_ev -4661.67216

PM7_Electronic_Energy_ev -30980.32448

PM7_Dipole_Debye 30.70733

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.734

PM7_LUMO_Energy_ev 3.175

PM7_COSMO_Area_square_ang 294.37

PM7_COSMO_Volue_cubic_ang 332.98

PM7_Electron_Affinity_ev -3.175

PM7_Ionization_Energy_ev 0.734

PM7_Energy_Gap_ev 3.909

PM7_Global_Hardness_ev 1.9545

PM7_Global_Softness_ev 0.5116398055768738

PM7_Chemical_Potential_ev 1.2205

PM7_Electronigativity_ev -1.2205

PM7_Back_Donation_Energy_ev -0.488625

PM7_Electrophilicity_ev 0.38107450754668715

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

SMILES c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)nc[nH]c2=O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O

InChI 1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/fC10H11N4O8P/h12H/q-2

InChI_3D 1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

AuxInfo 1/1/N:10,4,1,8,2,6,7,3,5,9,12,14,11,13,20,21,17,15,16,18,22,19,23/E:(18,19,20)/F:m/E:m/rA:34cCCCCCCCCCCNNNNO-O-OOOOOOPHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s3d4;s1s3s9;s4s5;;;d5;;s8s9;s6;s7;s10;s15s16d18s22;s1;s4;s6;s7;s8;s9;s10;s10;s14;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;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;5.4937,.3355,0;0,1,0;6.9765,-1.0065,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;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;

Duplicates ChEBI184785_m1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184785_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184785_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184785_m1.sdf

Formula	C₁₀H₁₁N₄O₈P
MW	346.19
InChIKey	GRSZFWQUAKGDAV-CXQWJSBHNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.23
logP	-2.1519
PSA	189.83
MR	72.0054
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.22827
PM7_Total_Energy_ev	-4661.67216
PM7_Electronic_Energy_ev	-30980.32448
PM7_Dipole_Debye	30.70733
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.734
PM7_LUMO_Energy_ev	3.175
PM7_COSMO_Area_square_ang	294.37
PM7_COSMO_Volue_cubic_ang	332.98
PM7_Electron_Affinity_ev	-3.175
PM7_Ionization_Energy_ev	0.734
PM7_Energy_Gap_ev	3.909
PM7_Global_Hardness_ev	1.9545
PM7_Global_Softness_ev	0.5116398055768738
PM7_Chemical_Potential_ev	1.2205
PM7_Electronigativity_ev	-1.2205
PM7_Back_Donation_Energy_ev	-0.488625
PM7_Electrophilicity_ev	0.38107450754668715
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-3,4-dihydroxy-5-(6-oxo-1~{H}-purin-9-yl)tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc2c(n1C3C(C(C(O3)COP(=O)([O-])[O-])O)O)nc[nH]c2=O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O
InChI	1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/p-2/fC10H11N4O8P/h12H/q-2
InChI_3D	1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
AuxInfo	1/1/N:10,4,1,8,2,6,7,3,5,9,12,14,11,13,20,21,17,15,16,18,22,19,23/E:(18,19,20)/F:m/E:m/rA:34cCCCCCCCCCCNNNNO-O-OOOOOOPHHHHHHHHHHH/rB:;d2;;s2;;s6;s6;s7;s8;d1s2;s3d4;s1s3s9;s4s5;;;d5;;s8s9;s6;s7;s10;s15s16d18s22;s1;s4;s6;s7;s8;s9;s10;s10;s14;s20;s21;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;-.868,-1.5137,0;;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;5.4937,.3355,0;0,1,0;6.9765,-1.0065,0;3.0528,-2.3694,0;2.679,-5.6469,0;.4908,-3.7742,0;5.5641,-1.0769,0;6.2351,-.3355,0;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;
Duplicates	ChEBI184785_m1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184785_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184785_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184785_m1.sdf