CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18302_p0_t1 (6944)

Formula C₁₅H₂₂N₅O₁₅P₂

MW 574.31

InChIKey QOUSHGMTBIIAHR-KMXPRUBVNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 20

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -8.78

logP -3.3058

PSA 349.31

MR 115.534

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -655.8487

PM7_Total_Energy_ev -7853.32091

PM7_Electronic_Energy_ev -75586.36909

PM7_Dipole_Debye 1.43532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.017

PM7_LUMO_Energy_ev 7.117

PM7_COSMO_Area_square_ang 397.68

PM7_COSMO_Volue_cubic_ang 540.45

PM7_Electron_Affinity_ev -7.117

PM7_Ionization_Energy_ev 0.017

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev 3.55

PM7_Electronigativity_ev -3.55

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 1.7665405102326885

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[[[5-carbamoyl-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]amino]methyleneammonio]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES c1nc(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)NC=[NH+]C3C(C(C(O3)COP(=O)([O-])[O-])O)O)C(=O)N

Canonical_SMILES O[C@H]1[C@H](/[NH]=CNc2c(ncn2[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)C(=O)N)O[C@@H]([C@H]1O)COP(=O)(O)O

InChI 1/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-3/fC15H22N5O15P2/h17-18H,16H2/q-3

InChI_3D 1S/C15H26N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,17-18,21-24H,1-2H2,(H2,16,25)(H2,26,27,28)(H2,29,30,31)/b18-3-/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1

AuxInfo 1/1/N:15,14,4,1,11,10,2,7,6,9,8,5,3,13,12,18,19,20,16,17,31,30,33,32,25,23,24,27,21,22,26,35,34,29,28,37,36/E:(26,27,28)(29,30,31)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCNNNNN+O-O-O-O-OOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s6;s7;s6;s7;s8;s9;s10;s11;d1s2;s1s3s12;s5;s3s4;w4s13;;;;;d5;;;s10s12;s11s13;s6;s7;s8;s9;s14;s15;s21s22d26s34;s23s24d27s35;s1;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s19;s20;s30;s31;s32;s33;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.7139,.8226,0;-.5889,-.8082,0;1.1568,4.0252,0;-5.067,-1.0202,0;.2908,3.5222,0;-5.2745,-.0404,0;1.8999,3.3561,0;-4.0723,-1.1228,0;.4992,2.5426,0;-4.408,.4619,0;3.4189,2.4872,0;-4.4363,-2.8345,0;1.0014,0,0;.5007,1.5426,0;-.1833,-1.7223,0;-1.9711,1.492,0;-3.6651,1.1313,0;6.023,.9977,0;4.6584,.6262,0;-5.0603,-5.7689,0;-3.8741,-4.9988,0;-1.5832,-.7024,0;5.6515,2.3622,0;-5.8304,-4.5828,0;1.4985,2.4398,0;-3.6616,-.2106,0;.1257,5.4393,0;-6.8073,-1.2035,0;-1.3731,2.9798,0;-5.9878,1.5576,0;4.2869,1.9907,0;-4.6443,-3.8126,0;5.155,1.4942,0;-4.8523,-4.7908,0;1.7888,1.1058,0;-2.6098,.3336,0;1.5281,4.3601,0;-5.0664,-1.5202,0;.0866,3.9787,0;-5.75,-.195,0;2.1929,3.7612,0;-3.5971,-1.2783,0;.002,2.4899,0;-4.7023,.8661,0;3.6672,2.9212,0;3.1706,2.0532,0;-4.9254,-2.7305,0;-3.9472,-2.9385,0;.3139,-1.7752,0;-.4778,-2.1264,0;-2.0752,1.9811,0;-3.7693,1.6203,0;.3283,5.8964,0;-7.0106,-1.6603,0;-1.745,3.314,0;-6.4851,1.6094,0;

Duplicates ChEBI18302_p0_t1;ChEBI18302_p7_t0;ChEBI18302_p7_t1;ChEBI58435_p0_t1;ChEBI58435_p7_t0;ChEBI58435_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18302_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18302_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18302_p0_t1.sdf

Formula	C₁₅H₂₂N₅O₁₅P₂
MW	574.31
InChIKey	QOUSHGMTBIIAHR-KMXPRUBVNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	20
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-8.78
logP	-3.3058
PSA	349.31
MR	115.534
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-655.8487
PM7_Total_Energy_ev	-7853.32091
PM7_Electronic_Energy_ev	-75586.36909
PM7_Dipole_Debye	1.43532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.017
PM7_LUMO_Energy_ev	7.117
PM7_COSMO_Area_square_ang	397.68
PM7_COSMO_Volue_cubic_ang	540.45
PM7_Electron_Affinity_ev	-7.117
PM7_Ionization_Energy_ev	0.017
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	3.55
PM7_Electronigativity_ev	-3.55
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	1.7665405102326885
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[[[5-carbamoyl-3-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(phosphonatooxymethyl)tetrahydrofuran-2-yl]imidazol-4-yl]amino]methyleneammonio]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)NC=[NH+]C3C(C(C(O3)COP(=O)([O-])[O-])O)O)C(=O)N
Canonical_SMILES	O[C@H]1[C@H](/[NH]=CNc2c(ncn2[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)C(=O)N)O[C@@H]([C@H]1O)COP(=O)(O)O
InChI	1/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)/p-3/fC15H22N5O15P2/h17-18H,16H2/q-3
InChI_3D	1S/C15H26N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,17-18,21-24H,1-2H2,(H2,16,25)(H2,26,27,28)(H2,29,30,31)/b18-3-/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
AuxInfo	1/1/N:15,14,4,1,11,10,2,7,6,9,8,5,3,13,12,18,19,20,16,17,31,30,33,32,25,23,24,27,21,22,26,35,34,29,28,37,36/E:(26,27,28)(29,30,31)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCNNNNN+O-O-O-O-OOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s6;s7;s6;s7;s8;s9;s10;s11;d1s2;s1s3s12;s5;s3s4;w4s13;;;;;d5;;;s10s12;s11s13;s6;s7;s8;s9;s14;s15;s21s22d26s34;s23s24d27s35;s1;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s19;s20;s30;s31;s32;s33;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.7139,.8226,0;-.5889,-.8082,0;1.1568,4.0252,0;-5.067,-1.0202,0;.2908,3.5222,0;-5.2745,-.0404,0;1.8999,3.3561,0;-4.0723,-1.1228,0;.4992,2.5426,0;-4.408,.4619,0;3.4189,2.4872,0;-4.4363,-2.8345,0;1.0014,0,0;.5007,1.5426,0;-.1833,-1.7223,0;-1.9711,1.492,0;-3.6651,1.1313,0;6.023,.9977,0;4.6584,.6262,0;-5.0603,-5.7689,0;-3.8741,-4.9988,0;-1.5832,-.7024,0;5.6515,2.3622,0;-5.8304,-4.5828,0;1.4985,2.4398,0;-3.6616,-.2106,0;.1257,5.4393,0;-6.8073,-1.2035,0;-1.3731,2.9798,0;-5.9878,1.5576,0;4.2869,1.9907,0;-4.6443,-3.8126,0;5.155,1.4942,0;-4.8523,-4.7908,0;1.7888,1.1058,0;-2.6098,.3336,0;1.5281,4.3601,0;-5.0664,-1.5202,0;.0866,3.9787,0;-5.75,-.195,0;2.1929,3.7612,0;-3.5971,-1.2783,0;.002,2.4899,0;-4.7023,.8661,0;3.6672,2.9212,0;3.1706,2.0532,0;-4.9254,-2.7305,0;-3.9472,-2.9385,0;.3139,-1.7752,0;-.4778,-2.1264,0;-2.0752,1.9811,0;-3.7693,1.6203,0;.3283,5.8964,0;-7.0106,-1.6603,0;-1.745,3.314,0;-6.4851,1.6094,0;
Duplicates	ChEBI18302_p0_t1;ChEBI18302_p7_t0;ChEBI18302_p7_t1;ChEBI58435_p0_t1;ChEBI58435_p7_t0;ChEBI58435_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18302_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18302_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18302_p0_t1.sdf