CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16861_s0_p7 (5960)

Formula C₂₀H₃₉N₃O₁₆P

MW 608.51

InChIKey DDJWTKQJOKVHBW-HYYHYHISNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 81

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 19

HB_Donor 12

HB_Acceptor 10

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -7.86

logP -9.6134

PSA 336.22

MR 127.455

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.7238

PM7_Total_Energy_ev -8435.4818

PM7_Electronic_Energy_ev -91409.99514

PM7_Dipole_Debye 25.20062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.071

PM7_LUMO_Energy_ev -4.012

PM7_COSMO_Area_square_ang 466.59

PM7_COSMO_Volue_cubic_ang 622.12

PM7_Electron_Affinity_ev 4.012

PM7_Ionization_Energy_ev 11.071

PM7_Energy_Gap_ev 7.059

PM7_Global_Hardness_ev 3.5295

PM7_Global_Softness_ev 0.2833262501770789

PM7_Chemical_Potential_ev -7.5415

PM7_Electronigativity_ev 7.5415

PM7_Back_Donation_Energy_ev -0.882375

PM7_Electrophilicity_ev 8.056980060915144

OPENEYE_Name [(2~{R})-2-[(2~{R},2'~{R},3'~{R},3~{a}~{S},4~{S},4'~{S},5'~{R},6~{R},7~{S},7~{a}~{S})-4-[(1~{R},2~{S},3~{R},5~{S},6~{R})-3-azaniumyl-2,6-dihydroxy-5-(methylammonio)cyclohexoxy]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,6'-tetrahydropyran]-2'-yl]-2-azaniumyl-ethyl] phosphate

SMILES C1C(C(C(C(C1[NH2+]C)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(COP(=O)([O-])[O-])[NH3+])O)O)O)O)[NH3+]

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@H]([C@H]1O)O[C@]1(O2)O[C@H]([C@@H](COP(=O)(O)O)[NH3+])[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/fC20H39N3O16P/h21-23H/q+1

InChI_3D 1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1

AuxInfo 1/1/N:17,1,18,19,2,20,3,13,6,7,8,11,9,14,10,4,5,12,15,16,21,22,23,35,29,30,31,33,32,34,24,36,37,39,27,38,28,25,26,40/E:(31,32,33)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOOO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3;s4;;s6s7;s9;s9;s8;s11;s5;s12;;s13;;s14s19;s2;s20;s3s17;;s4s16;s5s16;s13s15;s14s16;s6;s7;s8;s9;s11;s12;s18;;;s10s15;s19;d24s36s37s39;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s29;s30;s31;s32;s33;s34;s35;s21;s22;s23;/rC:-2.7151,-5.1106,0;-3.577,-4.6036,0;-1.8422,-4.6227,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.566,-3.5985,0;-1.8311,-3.6176,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.6929,-3.1004,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;-.9352,-7.2189,0;-7.0283,.2412,0;2.0716,-1.8209,0;1.1337,-1.4741,0;-4.1905,-6.2425,0;.7869,-2.4121,0;-1.265,-6.2748,0;4.8854,-2.8613,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-5.2921,-3.8867,0;-1.475,-2.6831,0;-5.5527,2.3862,0;-.7962,2.5974,0;1.3452,1.1193,0;-3.1517,1.4775,0;-8.0137,.071,0;4.2943,-1.5766,0;3.6007,-3.4525,0;-3.8056,-1.7496,0;3.0096,-2.1677,0;3.9475,-2.5145,0;-2.3983,-5.4975,0;-3.0403,-5.4904,0;-4.0686,-4.5118,0;-1.3487,-4.5418,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.7336,-3.1274,0;-1.3398,-3.7108,0;-4.108,1.4243,0;-.0296,1.0418,0;-2.3666,-2.7216,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;-.4632,-7.054,0;-1.4072,-7.3838,0;-.7703,-7.6909,0;-6.9432,-.2515,0;-7.1135,.7339,0;1.8982,-2.2899,0;2.245,-1.352,0;1.3071,-1.0051,0;-3.7223,-6.4178,0;-4.6588,-6.0673,0;.3179,-2.2386,0;1.2558,-2.5855,0;-.793,-6.1099,0;-5.61,-3.5008,0;-.9814,-2.6037,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;-4.3658,-6.7108,0;.6135,-2.881,0;-1.737,-6.4397,0;

Duplicates ChEBI16861_s0_p7;ChEBI57929_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p7.sdf

Formula	C₂₀H₃₉N₃O₁₆P
MW	608.51
InChIKey	DDJWTKQJOKVHBW-HYYHYHISNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	81
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	19
HB_Donor	12
HB_Acceptor	10
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-7.86
logP	-9.6134
PSA	336.22
MR	127.455
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.7238
PM7_Total_Energy_ev	-8435.4818
PM7_Electronic_Energy_ev	-91409.99514
PM7_Dipole_Debye	25.20062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.071
PM7_LUMO_Energy_ev	-4.012
PM7_COSMO_Area_square_ang	466.59
PM7_COSMO_Volue_cubic_ang	622.12
PM7_Electron_Affinity_ev	4.012
PM7_Ionization_Energy_ev	11.071
PM7_Energy_Gap_ev	7.059
PM7_Global_Hardness_ev	3.5295
PM7_Global_Softness_ev	0.2833262501770789
PM7_Chemical_Potential_ev	-7.5415
PM7_Electronigativity_ev	7.5415
PM7_Back_Donation_Energy_ev	-0.882375
PM7_Electrophilicity_ev	8.056980060915144
OPENEYE_Name	[(2~{R})-2-[(2~{R},2'~{R},3'~{R},3~{a}~{S},4~{S},4'~{S},5'~{R},6~{R},7~{S},7~{a}~{S})-4-[(1~{R},2~{S},3~{R},5~{S},6~{R})-3-azaniumyl-2,6-dihydroxy-5-(methylammonio)cyclohexoxy]-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7~{a}-tetrahydro-3~{a}~{H}-[1,3]dioxolo[4,5-c]pyran-2,6'-tetrahydropyran]-2'-yl]-2-azaniumyl-ethyl] phosphate
SMILES	C1C(C(C(C(C1[NH2+]C)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(COP(=O)([O-])[O-])[NH3+])O)O)O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]2O)[NH2+]C)[C@@H]2[C@H]([C@H]1O)O[C@]1(O2)O[C@H]([C@@H](COP(=O)(O)O)[NH3+])[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+1/fC20H39N3O16P/h21-23H/q+1
InChI_3D	1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/p+3/t5-,6-,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1
AuxInfo	1/1/N:17,1,18,19,2,20,3,13,6,7,8,11,9,14,10,4,5,12,15,16,21,22,23,35,29,30,31,33,32,34,24,36,37,39,27,38,28,25,26,40/E:(31,32,33)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOOOOO-O-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3;s4;;s6s7;s9;s9;s8;s11;s5;s12;;s13;;s14s19;s2;s20;s3s17;;s4s16;s5s16;s13s15;s14s16;s6;s7;s8;s9;s11;s12;s18;;;s10s15;s19;d24s36s37s39;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s29;s30;s31;s32;s33;s34;s35;s21;s22;s23;/rC:-2.7151,-5.1106,0;-3.577,-4.6036,0;-1.8422,-4.6227,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.566,-3.5985,0;-1.8311,-3.6176,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.6929,-3.1004,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;-.9352,-7.2189,0;-7.0283,.2412,0;2.0716,-1.8209,0;1.1337,-1.4741,0;-4.1905,-6.2425,0;.7869,-2.4121,0;-1.265,-6.2748,0;4.8854,-2.8613,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-5.2921,-3.8867,0;-1.475,-2.6831,0;-5.5527,2.3862,0;-.7962,2.5974,0;1.3452,1.1193,0;-3.1517,1.4775,0;-8.0137,.071,0;4.2943,-1.5766,0;3.6007,-3.4525,0;-3.8056,-1.7496,0;3.0096,-2.1677,0;3.9475,-2.5145,0;-2.3983,-5.4975,0;-3.0403,-5.4904,0;-4.0686,-4.5118,0;-1.3487,-4.5418,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.7336,-3.1274,0;-1.3398,-3.7108,0;-4.108,1.4243,0;-.0296,1.0418,0;-2.3666,-2.7216,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;-.4632,-7.054,0;-1.4072,-7.3838,0;-.7703,-7.6909,0;-6.9432,-.2515,0;-7.1135,.7339,0;1.8982,-2.2899,0;2.245,-1.352,0;1.3071,-1.0051,0;-3.7223,-6.4178,0;-4.6588,-6.0673,0;.3179,-2.2386,0;1.2558,-2.5855,0;-.793,-6.1099,0;-5.61,-3.5008,0;-.9814,-2.6037,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;-4.3658,-6.7108,0;.6135,-2.881,0;-1.737,-6.4397,0;
Duplicates	ChEBI16861_s0_p7;ChEBI57929_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p7.sdf