CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16861_s0_p0 (5959)

Formula C₂₀H₃₈N₃O₁₆P

MW 607.5

InChIKey DDJWTKQJOKVHBW-WUSLAWIHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 19

HB_Donor 12

HB_Acceptor 10

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -6.19

logP -5.3621

PSA 328.4

MR 123.682

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -740.58231

PM7_Total_Energy_ev -8430.76363

PM7_Electronic_Energy_ev -88860.48297

PM7_Dipole_Debye 8.07385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.214

PM7_LUMO_Energy_ev -0.436

PM7_COSMO_Area_square_ang 488.99

PM7_COSMO_Volue_cubic_ang 647.64

PM7_Electron_Affinity_ev 0.436

PM7_Ionization_Energy_ev 9.214

PM7_Energy_Gap_ev 8.778

PM7_Global_Hardness_ev 4.389

PM7_Global_Softness_ev 0.227842333105491

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.09725

PM7_Electrophilicity_ev 2.6521559580770107

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-amino-2,6-dihydroxy-5-(methylamino)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-amino-ethyl] dihydrogen phosphate

SMILES C1C(C(C(C(C1NC)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(COP(=O)(O)O)N)O)O)O)O)N

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@@H]([C@H]2O)NC)[C@@H]2[C@H]([C@H]1O)O[C@]1(O2)O[C@H]([C@@H](COP(=O)(O)O)N)[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)/f/h31-32H

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)/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:17,1,18,19,2,20,3,13,6,7,8,11,9,14,10,4,5,12,15,16,21,22,23,35,29,30,31,33,32,34,36,37,24,39,27,38,28,25,26,40/E:(31,32)/rA:78cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;/rC:-2.2382,-5.6895,0;-3.1002,-5.1825,0;-1.3653,-5.2016,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.0891,-4.1773,0;-1.3542,-4.1965,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.216,-3.6792,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;.9952,-5.6922,0;-7.0283,.2412,0;2.0716,-1.8209,0;1.1337,-1.4741,0;-3.7137,-6.8214,0;.7869,-2.4121,0;.3616,-4.9184,0;4.8854,-2.8613,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-4.8152,-4.4656,0;-.9982,-3.262,0;-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;-3.3287,-2.3285,0;3.0096,-2.1677,0;3.9475,-2.5145,0;-1.9215,-6.0764,0;-2.5635,-6.0693,0;-3.5917,-5.0907,0;-1.2004,-5.6737,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.2568,-3.7063,0;-.863,-4.2897,0;-4.108,1.4243,0;-.0296,1.0418,0;-1.8897,-3.3004,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;1.382,-5.3754,0;.6083,-6.0089,0;1.312,-6.079,0;-6.9432,-.2515,0;-7.1135,.7339,0;1.8982,-2.2899,0;2.245,-1.352,0;1.3071,-1.0051,0;-4.2068,-6.9038,0;-3.3958,-7.2074,0;.294,-2.4964,0;1.1063,-2.7967,0;.5383,-4.4507,0;-5.1331,-4.0797,0;-.5045,-3.1826,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;4.7871,-1.4923,0;3.1078,-3.5368,0;

Duplicates ChEBI16861_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p0.sdf

Formula	C₂₀H₃₈N₃O₁₆P
MW	607.5
InChIKey	DDJWTKQJOKVHBW-WUSLAWIHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	19
HB_Donor	12
HB_Acceptor	10
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-6.19
logP	-5.3621
PSA	328.4
MR	123.682
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-740.58231
PM7_Total_Energy_ev	-8430.76363
PM7_Electronic_Energy_ev	-88860.48297
PM7_Dipole_Debye	8.07385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.214
PM7_LUMO_Energy_ev	-0.436
PM7_COSMO_Area_square_ang	488.99
PM7_COSMO_Volue_cubic_ang	647.64
PM7_Electron_Affinity_ev	0.436
PM7_Ionization_Energy_ev	9.214
PM7_Energy_Gap_ev	8.778
PM7_Global_Hardness_ev	4.389
PM7_Global_Softness_ev	0.227842333105491
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.09725
PM7_Electrophilicity_ev	2.6521559580770107
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-amino-2,6-dihydroxy-5-(methylamino)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-amino-ethyl] dihydrogen phosphate
SMILES	C1C(C(C(C(C1NC)O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(COP(=O)(O)O)N)O)O)O)O)N
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@@H]([C@H]2O)NC)[C@@H]2[C@H]([C@H]1O)O[C@]1(O2)O[C@H]([C@@H](COP(=O)(O)O)N)[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)/f/h31-32H
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)/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:17,1,18,19,2,20,3,13,6,7,8,11,9,14,10,4,5,12,15,16,21,22,23,35,29,30,31,33,32,34,36,37,24,39,27,38,28,25,26,40/E:(31,32)/rA:78cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;s37;/rC:-2.2382,-5.6895,0;-3.1002,-5.1825,0;-1.3653,-5.2016,0;-3.5581,.5304,0;-3.5649,-.4846,0;-3.0891,-4.1773,0;-1.3542,-4.1965,0;-4.4312,1.0428,0;-.5001,.8726,0;-2.216,-3.6792,0;;-1.5077,.8778,0;-5.3039,.5392,0;-.5077,-.8672,0;-4.4414,-.9778,0;-2.0078,.0085,0;.9952,-5.6922,0;-7.0283,.2412,0;2.0716,-1.8209,0;1.1337,-1.4741,0;-3.7137,-6.8214,0;.7869,-2.4121,0;.3616,-4.9184,0;4.8854,-2.8613,0;-2.5907,.8375,0;-2.6016,-.8047,0;-5.309,-.471,0;-1.5077,-.864,0;-4.8152,-4.4656,0;-.9982,-3.262,0;-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;-3.3287,-2.3285,0;3.0096,-2.1677,0;3.9475,-2.5145,0;-1.9215,-6.0764,0;-2.5635,-6.0693,0;-3.5917,-5.0907,0;-1.2004,-5.6737,0;-3.9928,.2834,0;-3.517,-.9823,0;-3.2568,-3.7063,0;-.863,-4.2897,0;-4.108,1.4243,0;-.0296,1.0418,0;-1.8897,-3.3004,0;.3814,-.3233,0;-1.4194,1.3699,0;-5.4741,1.0094,0;-.5966,-1.3592,0;-4.7655,-1.3585,0;1.382,-5.3754,0;.6083,-6.0089,0;1.312,-6.079,0;-6.9432,-.2515,0;-7.1135,.7339,0;1.8982,-2.2899,0;2.245,-1.352,0;1.3071,-1.0051,0;-4.2068,-6.9038,0;-3.3958,-7.2074,0;.294,-2.4964,0;1.1063,-2.7967,0;.5383,-4.4507,0;-5.1331,-4.0797,0;-.5045,-3.1826,0;-5.3805,2.8556,0;-.4118,2.917,0;1.8144,.9464,0;-3.2382,1.9699,0;-8.1864,-.3983,0;4.7871,-1.4923,0;3.1078,-3.5368,0;
Duplicates	ChEBI16861_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16861_s0_p0.sdf