CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35483_t0 (11543)

Formula C₁₀H₁₄N₅O₈P

MW 363.22

InChIKey MMCWKNMZNVBUAG-NPVYFSBINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 13

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 1

XLogP3 0

XLogP -3.34

logP -3.5418

PSA 203.38

MR 90.1093

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.69835

PM7_Total_Energy_ev -4885.96917

PM7_Electronic_Energy_ev -34995.67476

PM7_Dipole_Debye 3.4041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.538

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 308.67

PM7_COSMO_Volue_cubic_ang 359.47

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.538

PM7_Energy_Gap_ev 7.251

PM7_Global_Hardness_ev 3.6255

PM7_Global_Softness_ev 0.2758240242725141

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -0.906375

PM7_Electrophilicity_ev 3.32818318163012

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-1-oxido-purin-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[n+](c2N)[O-]

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=NC2C1NCN(C2N)O)COP(=O)(O)O

InChI 1/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C10H20N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2,4-10,13,16-18H,1,3,11H2,(H2,19,20,21)/t4-,5?,6-,7-,8?,9?,10-/m1/s1

AuxInfo 1/1/N:10,1,2,8,3,6,7,5,4,9,15,11,12,13,14,19,20,16,17,21,22,23,18,24/E:(19,20,21)/F:10,1,2,8,3,6,7,5,4,9,15,11,12,13,14,19,20,16,21,22,17,23,18,24/E:(19,20)/CRV:15.5/rA:38cCCCCCCCCCCNNNN+NO-OOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s4s9;s2d5;s5;s14;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;s22;/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;0,1,0;-1.7355,-.0104,0;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;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;

Duplicates ChEBI35483_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t0.sdf

Formula	C₁₀H₁₄N₅O₈P
MW	363.22
InChIKey	MMCWKNMZNVBUAG-NPVYFSBINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	13
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	1
XLogP3	0
XLogP	-3.34
logP	-3.5418
PSA	203.38
MR	90.1093
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.69835
PM7_Total_Energy_ev	-4885.96917
PM7_Electronic_Energy_ev	-34995.67476
PM7_Dipole_Debye	3.4041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.538
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	308.67
PM7_COSMO_Volue_cubic_ang	359.47
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.538
PM7_Energy_Gap_ev	7.251
PM7_Global_Hardness_ev	3.6255
PM7_Global_Softness_ev	0.2758240242725141
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-0.906375
PM7_Electrophilicity_ev	3.32818318163012
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-(6-amino-1-oxido-purin-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[n+](c2N)[O-]
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=NC2C1NCN(C2N)O)COP(=O)(O)O
InChI	1/C10H14N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2-4,6-7,10,16-17H,1,11H2,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C10H20N5O8P/c11-8-5-9(13-3-15(8)18)14(2-12-5)10-7(17)6(16)4(23-10)1-22-24(19,20)21/h2,4-10,13,16-18H,1,3,11H2,(H2,19,20,21)/t4-,5?,6-,7-,8?,9?,10-/m1/s1
AuxInfo	1/1/N:10,1,2,8,3,6,7,5,4,9,15,11,12,13,14,19,20,16,17,21,22,23,18,24/E:(19,20,21)/F:10,1,2,8,3,6,7,5,4,9,15,11,12,13,14,19,20,16,21,22,17,23,18,24/E:(19,20)/CRV:15.5/rA:38cCCCCCCCCCCNNNN+NO-OOOOOOOPHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s6;s7;s8;d1s3;d2s4;s1s4s9;s2d5;s5;s14;;s8s9;s6;s7;;;s10;d17s21s22s23;s1;s2;s6;s7;s8;s9;s10;s10;s15;s15;s19;s20;s21;s22;/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;0,1,0;-1.7355,-.0104,0;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;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;-.433,1.25,0;.433,1.25,0;3.0134,-6.0185,0;.241,-4.2073,0;5.5988,.8243,0;6.8713,-1.4953,0;
Duplicates	ChEBI35483_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35483_t0.sdf