CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27735_p7_t0 (7792)

Formula C₁₅H₂₂N₅O₁₅P₂

MW 574.31

InChIKey BLKFNHOCHNCLII-KMXPRUBVNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 6

ONatoms 20

HB_Donor 10

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -8.75

logP -3.4616

PSA 357.15

MR 116.763

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -635.96977

PM7_Total_Energy_ev -7853.29964

PM7_Electronic_Energy_ev -69189.85656

PM7_Dipole_Debye 26.72536

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.354

PM7_LUMO_Energy_ev 5.184

PM7_COSMO_Area_square_ang 444.09

PM7_COSMO_Volue_cubic_ang 553.17

PM7_Electron_Affinity_ev -5.184

PM7_Ionization_Energy_ev -0.354

PM7_Energy_Gap_ev 4.83

PM7_Global_Hardness_ev 2.415

PM7_Global_Softness_ev 0.4140786749482402

PM7_Chemical_Potential_ev 2.769

PM7_Electronigativity_ev -2.769

PM7_Back_Donation_Energy_ev -0.60375

PM7_Electrophilicity_ev 1.5874453416149068

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-phosphonatooxy-pentyl]iminiomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

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

Canonical_SMILES O[C@@H](C(=O)C/[NH]=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)/p-3/fC15H22N5O15P2/h17-18H,16H2/q-3

InChI_3D 1S/C15H26N5O15P2/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/h4-5,7-8,10-12,15,17-18,22-25H,1-3H2,(H2,16,26)(H2,27,28,29)(H2,30,31,32)/b17-4-/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:m/E:m/rA:59cCCCCCCCCCCCCCCCNN+NNNOOOOOOOOOO-O-O-O-OOPPHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-3.0559,1.3888,0;

Duplicates ChEBI27735_p7_t0;ChEBI58525_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p7_t0.sdf

Formula	C₁₅H₂₂N₅O₁₅P₂
MW	574.31
InChIKey	BLKFNHOCHNCLII-KMXPRUBVNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	6
ONatoms	20
HB_Donor	10
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-8.75
logP	-3.4616
PSA	357.15
MR	116.763
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-635.96977
PM7_Total_Energy_ev	-7853.29964
PM7_Electronic_Energy_ev	-69189.85656
PM7_Dipole_Debye	26.72536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.354
PM7_LUMO_Energy_ev	5.184
PM7_COSMO_Area_square_ang	444.09
PM7_COSMO_Volue_cubic_ang	553.17
PM7_Electron_Affinity_ev	-5.184
PM7_Ionization_Energy_ev	-0.354
PM7_Energy_Gap_ev	4.83
PM7_Global_Hardness_ev	2.415
PM7_Global_Softness_ev	0.4140786749482402
PM7_Chemical_Potential_ev	2.769
PM7_Electronigativity_ev	-2.769
PM7_Back_Donation_Energy_ev	-0.60375
PM7_Electrophilicity_ev	1.5874453416149068
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-phosphonatooxy-pentyl]iminiomethyl]amino]imidazol-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	c1nc(c(n1C2C(C(C(O2)COP(=O)([O-])[O-])O)O)NC=[NH+]CC(=O)C(C(COP(=O)([O-])[O-])O)O)C(=O)N
Canonical_SMILES	O[C@@H](C(=O)C/[NH]=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)/p-3/fC15H22N5O15P2/h17-18H,16H2/q-3
InChI_3D	1S/C15H26N5O15P2/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/h4-5,7-8,10-12,15,17-18,22-25H,1-3H2,(H2,16,26)(H2,27,28,29)(H2,30,31,32)/b17-4-/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:m/E:m/rA:59cCCCCCCCCCCCCCCCNN+NNNOOOOOOOOOO-O-O-O-OOPPHHHHHHHHHHHHHHHHHHHHHH/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;s17;/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;-3.0559,1.3888,0;
Duplicates	ChEBI27735_p7_t0;ChEBI58525_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27735_p7_t0.sdf