CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27735_p0_t0 (7790)

Formula C₁₅H₂₅N₅O₁₅P₂

MW 577.33

InChIKey BLKFNHOCHNCLII-ORMCOSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 20

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -6.43

logP -3.6758

PSA 345.66

MR 115.8

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -706.91805

PM7_Total_Energy_ev -7896.56595

PM7_Electronic_Energy_ev -67608.25718

PM7_Dipole_Debye 10.50231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -0.838

PM7_COSMO_Area_square_ang 481.32

PM7_COSMO_Volue_cubic_ang 576.05

PM7_Electron_Affinity_ev 0.838

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.8565

PM7_Electronigativity_ev 4.8565

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.9346263842229687

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{R})-5-[4-carbamoyl-5-[[(~{Z})-[(3~{R},4~{R})-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=NCC(=O)C(C(COP(=O)(O)O)O)O)C(=O)N

Canonical_SMILES O[C@@H](C(=O)C/N=CNc1n(cnc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)[C@@H](COP(=O)(O)O)O

InChI 1/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/f/h18,27-28,30-31H,16H2

InChI_3D 1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1

AuxInfo 1/1/N:11,13,12,4,1,6,15,9,2,14,7,8,5,3,10,19,17,20,16,18,22,29,28,26,27,21,24,32,33,23,30,31,35,34,25,37,36/E:(27,28,29)(30,31,32)/F:11,13,12,4,1,6,15,9,2,14,7,8,5,3,10,19,17,20,16,18,22,29,28,26,27,21,32,33,24,30,31,23,35,34,25,37,36/E:(27,28)(30,31)/rA:62cCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s7;s7;s8;s6;s9;;s6;s13s14;d1s2;w4s11;s1s3s10;s5;s3s4;d5;d6;;;s9s10;s7;s8;s14;s15;;;;;s12;s13;d23s30s31s34;d24s32s33s35;s1;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s20;s26;s27;s28;s29;s30;s31;s32;s33;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.0006,.5911,0;-1.0305,-1.4144,0;-4.4375,-.4391,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;-3.6946,.2304,0;3.4189,2.4872,0;-3.8126,-3.3733,0;-4.2292,-1.4171,0;-4.0209,-2.3952,0;1.0014,0,0;-2.9517,.8998,0;.5007,1.5426,0;-.625,-2.3285,0;-1.2577,1.2606,0;-2.0249,-1.3086,0;-5.3887,-.1304,0;6.023,.9977,0;-3.1878,-6.3075,0;1.4985,2.4398,0;.1257,5.4393,0;-1.3731,2.9798,0;-5.2073,-1.6254,0;-3.0429,-2.1869,0;4.6584,.6262,0;5.6515,2.3622,0;-2.418,-5.1211,0;-4.3741,-5.5377,0;4.2869,1.9907,0;-3.6044,-4.3513,0;5.155,1.4942,0;-3.3961,-5.3294,0;1.7888,1.1058,0;-1.8964,.1021,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;-4.0293,.6018,0;-3.3599,-.1411,0;3.6672,2.9212,0;3.1706,2.0532,0;-4.3017,-3.4774,0;-3.3236,-3.2691,0;-3.7402,-1.313,0;-4.51,-2.4993,0;-.1278,-2.3814,0;-.9194,-2.7326,0;-1.3618,1.7496,0;.3283,5.8964,0;-1.745,3.314,0;-5.542,-1.254,0;-2.7082,-2.5583,0;4.9102,.1942,0;5.3997,2.7942,0;-2.0833,-5.4925,0;-4.7088,-5.1662,0;

Duplicates ChEBI27735_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p0_t0.sdf

Formula	C₁₅H₂₅N₅O₁₅P₂
MW	577.33
InChIKey	BLKFNHOCHNCLII-ORMCOSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	20
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-6.43
logP	-3.6758
PSA	345.66
MR	115.8
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-706.91805
PM7_Total_Energy_ev	-7896.56595
PM7_Electronic_Energy_ev	-67608.25718
PM7_Dipole_Debye	10.50231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-0.838
PM7_COSMO_Area_square_ang	481.32
PM7_COSMO_Volue_cubic_ang	576.05
PM7_Electron_Affinity_ev	0.838
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.8565
PM7_Electronigativity_ev	4.8565
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.9346263842229687
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{R})-5-[4-carbamoyl-5-[[(~{Z})-[(3~{R},4~{R})-3,4-dihydroxy-2-oxo-5-phosphonooxy-pentyl]iminomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1nc(c(n1C2C(C(C(O2)COP(=O)(O)O)O)O)NC=NCC(=O)C(C(COP(=O)(O)O)O)O)C(=O)N
Canonical_SMILES	O[C@@H](C(=O)C/N=CNc1n(cnc1C(=O)N)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O)[C@@H](COP(=O)(O)O)O
InChI	1/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/f/h18,27-28,30-31H,16H2
InChI_3D	1S/C15H25N5O15P2/c16-13(26)9-14(18-4-17-1-6(21)10(23)7(22)2-33-36(27,28)29)20(5-19-9)15-12(25)11(24)8(35-15)3-34-37(30,31)32/h4-5,7-8,10-12,15,22-25H,1-3H2,(H2,16,26)(H,17,18)(H2,27,28,29)(H2,30,31,32)/t7-,8-,10+,11-,12-,15-/m1/s1
AuxInfo	1/1/N:11,13,12,4,1,6,15,9,2,14,7,8,5,3,10,19,17,20,16,18,22,29,28,26,27,21,24,32,33,23,30,31,35,34,25,37,36/E:(27,28,29)(30,31,32)/F:11,13,12,4,1,6,15,9,2,14,7,8,5,3,10,19,17,20,16,18,22,29,28,26,27,21,32,33,24,30,31,23,35,34,25,37,36/E:(27,28)(30,31)/rA:62cCCCCCCCCCCCCCCCNNNNNOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;;;s7;s7;s8;s6;s9;;s6;s13s14;d1s2;w4s11;s1s3s10;s5;s3s4;d5;d6;;;s9s10;s7;s8;s14;s15;;;;;s12;s13;d23s30s31s34;d24s32s33s35;s1;s4;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s15;s19;s19;s20;s26;s27;s28;s29;s30;s31;s32;s33;/rC:1.3131,.9519,0;;-.3065,.9519,0;-2.0006,.5911,0;-1.0305,-1.4144,0;-4.4375,-.4391,0;1.1568,4.0252,0;.2908,3.5222,0;1.8999,3.3561,0;.4992,2.5426,0;-3.6946,.2304,0;3.4189,2.4872,0;-3.8126,-3.3733,0;-4.2292,-1.4171,0;-4.0209,-2.3952,0;1.0014,0,0;-2.9517,.8998,0;.5007,1.5426,0;-.625,-2.3285,0;-1.2577,1.2606,0;-2.0249,-1.3086,0;-5.3887,-.1304,0;6.023,.9977,0;-3.1878,-6.3075,0;1.4985,2.4398,0;.1257,5.4393,0;-1.3731,2.9798,0;-5.2073,-1.6254,0;-3.0429,-2.1869,0;4.6584,.6262,0;5.6515,2.3622,0;-2.418,-5.1211,0;-4.3741,-5.5377,0;4.2869,1.9907,0;-3.6044,-4.3513,0;5.155,1.4942,0;-3.3961,-5.3294,0;1.7888,1.1058,0;-1.8964,.1021,0;1.5281,4.3601,0;.0866,3.9787,0;2.1929,3.7612,0;.002,2.4899,0;-4.0293,.6018,0;-3.3599,-.1411,0;3.6672,2.9212,0;3.1706,2.0532,0;-4.3017,-3.4774,0;-3.3236,-3.2691,0;-3.7402,-1.313,0;-4.51,-2.4993,0;-.1278,-2.3814,0;-.9194,-2.7326,0;-1.3618,1.7496,0;.3283,5.8964,0;-1.745,3.314,0;-5.542,-1.254,0;-2.7082,-2.5583,0;4.9102,.1942,0;5.3997,2.7942,0;-2.0833,-5.4925,0;-4.7088,-5.1662,0;
Duplicates	ChEBI27735_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p0_t0.sdf