CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184545_s0 (99246)

Formula C₂₄H₄₄O₂₀P₂

MW 714.55

InChIKey FEBUJFMRSBAMES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 46

Number_Rings 4

Number_Bonds 93

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 20

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 20

Lipinski_Violations 3

XLogP3 0

XLogP -5.16

logP -8.0516

PSA 343.78

MR 148.954

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -837.31539

PM7_Total_Energy_ev -9797.27689

PM7_Electronic_Energy_ev -107095.58123

PM7_Dipole_Debye 6.46073

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -2.343

PM7_COSMO_Area_square_ang 577.76

PM7_COSMO_Volue_cubic_ang 761.15

PM7_Electron_Affinity_ev 2.343

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 7.57

PM7_Global_Hardness_ev 3.785

PM7_Global_Softness_ev 0.26420079260237783

PM7_Chemical_Potential_ev -6.128

PM7_Electronigativity_ev 6.128

PM7_Back_Donation_Energy_ev -0.94625

PM7_Electrophilicity_ev 4.960684808454426

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxy-tetrahydropyran-2-yl]oxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyl-tetrahydropyran-4-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)P)CO)O)O)OC4C(C(C(C(O4)CO)O)OP)O)O)CO)O)O

Canonical_SMILES OC[C@@H]1O[C@H](P)[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)OP)O)O)O

InChI 1/C24H44O20P2/c25-1-5-9(28)13(32)14(33)21(38-5)37-4-8-12(31)18(42-23-16(35)20(44-46)11(30)6(2-26)39-23)15(34)22(40-8)43-19-10(29)7(3-27)41-24(45)17(19)36/h5-36H,1-4,45-46H2

InChI_3D 1S/C24H44O20P2/c25-1-5-9(28)13(32)14(33)21(38-5)37-4-8-12(31)18(42-23-16(35)20(44-46)11(30)6(2-26)39-23)15(34)22(40-8)43-19-10(29)7(3-27)41-24(45)17(19)36/h5-36H,1-4,45-46H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m0/s1

AuxInfo 1/0/N:21,22,24,23,13,15,16,14,5,7,8,6,1,9,10,11,12,2,3,4,19,17,18,20,38,39,40,30,32,33,31,29,34,35,36,37,44,27,26,25,28,41,42,43,45,46/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s2;s4;s3;s5;s6;s8;s7;s10;s11;s9;s12;s13;s15;s14;s16;s14s17;s15s18;s13s19;s16s20;s1;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s24;s2s18;s3s17;s4;s19s23;s20;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s45;s45;s46;s46;/rC:;3.899,5.0112,0;1.2934,8.6428,0;8.3456,5.4651,0;-.8675,.4975,0;3.0315,4.5137,0;.9643,9.5871,0;8.3455,4.465,0;.8675,.4975,0;3.9078,6.0112,0;7.4825,5.9701,0;.6446,7.8818,0;-.8675,1.5027,0;2.1639,5.0215,0;7.4735,3.965,0;-.0237,9.7723,0;3.0403,6.5189,0;6.6105,5.4701,0;.8675,1.5027,0;-.3434,8.0671,0;-1.4725,3.1448,0;6.35,2.6233,0;1.5589,3.3794,0;-1.5262,10.6696,0;2.1639,6.0266,0;6.6016,4.465,0;0,2.0104,0;-.6826,9.0133,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.6914,9.869,0;10.0693,4.7672,0;2.5912,.7997,0;4.5176,7.6515,0;6.3628,7.3151,0;.0299,6.2433,0;-1.8182,4.0831,0;5.708,1.8566,0;-2.3847,11.1823,0;5.6245,5.3032,0;2.4051,7.2912,0;8.9505,7.1072,0;1.2132,2.441,0;-1.3294,7.9002,0;9.936,7.277,0;-.321,-.3833,0;4.0677,4.5405,0;1.7293,8.8877,0;8.8378,5.3773,0;-1.36,.5838,0;2.7082,4.1323,0;.9702,10.0871,0;8.5156,3.9949,0;1.0376,.0273,0;4.3995,5.9205,0;7.8057,6.3516,0;1.0754,7.628,0;-1.3597,1.4149,0;1.6717,5.1093,0;7.7946,3.5817,0;.1533,10.24,0;3.3647,6.8994,0;6.4418,5.9408,0;1.3597,1.4149,0;-.3478,7.5671,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.7334,2.3023,0;5.9667,2.9443,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.2698,11.0989,0;-1.7825,10.2403,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.8684,10.3366,0;10.3903,4.3839,0;2.9122,.4164,0;5.0106,7.7349,0;6.5357,7.7843,0;.3475,5.8572,0;-2.311,4.168,0;5.8795,1.3869,0;-2.3774,11.6822,0;-1.6481,8.2854,0;-1.5036,7.4315,0;10.2559,6.8927,0;10.1088,7.7462,0;

Duplicates ChEBI184545_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184545_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184545_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184545_s0.sdf

Formula	C₂₄H₄₄O₂₀P₂
MW	714.55
InChIKey	FEBUJFMRSBAMES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	46
Number_Rings	4
Number_Bonds	93
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	20
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	20
Lipinski_Violations	3
XLogP3	0
XLogP	-5.16
logP	-8.0516
PSA	343.78
MR	148.954
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-837.31539
PM7_Total_Energy_ev	-9797.27689
PM7_Electronic_Energy_ev	-107095.58123
PM7_Dipole_Debye	6.46073
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-2.343
PM7_COSMO_Area_square_ang	577.76
PM7_COSMO_Volue_cubic_ang	761.15
PM7_Electron_Affinity_ev	2.343
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	7.57
PM7_Global_Hardness_ev	3.785
PM7_Global_Softness_ev	0.26420079260237783
PM7_Chemical_Potential_ev	-6.128
PM7_Electronigativity_ev	6.128
PM7_Back_Donation_Energy_ev	-0.94625
PM7_Electrophilicity_ev	4.960684808454426
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,5-dihydroxy-6-(hydroxymethyl)-4-phosphanyloxy-tetrahydropyran-2-yl]oxy-6-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,5-dihydroxy-2-(hydroxymethyl)-6-phosphanyl-tetrahydropyran-4-yl]oxy-3,5-dihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OCC2C(C(C(C(O2)OC3C(C(OC(C3O)P)CO)O)O)OC4C(C(C(C(O4)CO)O)OP)O)O)CO)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](P)[C@H]([C@H]([C@H]1O)O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)OP)O)O)O
InChI	1/C24H44O20P2/c25-1-5-9(28)13(32)14(33)21(38-5)37-4-8-12(31)18(42-23-16(35)20(44-46)11(30)6(2-26)39-23)15(34)22(40-8)43-19-10(29)7(3-27)41-24(45)17(19)36/h5-36H,1-4,45-46H2
InChI_3D	1S/C24H44O20P2/c25-1-5-9(28)13(32)14(33)21(38-5)37-4-8-12(31)18(42-23-16(35)20(44-46)11(30)6(2-26)39-23)15(34)22(40-8)43-19-10(29)7(3-27)41-24(45)17(19)36/h5-36H,1-4,45-46H2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+/m0/s1
AuxInfo	1/0/N:21,22,24,23,13,15,16,14,5,7,8,6,1,9,10,11,12,2,3,4,19,17,18,20,38,39,40,30,32,33,31,29,34,35,36,37,44,27,26,25,28,41,42,43,45,46/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s1;s2;s4;s3;s5;s6;s8;s7;s10;s11;s9;s12;s13;s15;s14;s16;s14s17;s15s18;s13s19;s16s20;s1;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s24;s2s18;s3s17;s4;s19s23;s20;s43;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s45;s45;s46;s46;/rC:;3.899,5.0112,0;1.2934,8.6428,0;8.3456,5.4651,0;-.8675,.4975,0;3.0315,4.5137,0;.9643,9.5871,0;8.3455,4.465,0;.8675,.4975,0;3.9078,6.0112,0;7.4825,5.9701,0;.6446,7.8818,0;-.8675,1.5027,0;2.1639,5.0215,0;7.4735,3.965,0;-.0237,9.7723,0;3.0403,6.5189,0;6.6105,5.4701,0;.8675,1.5027,0;-.3434,8.0671,0;-1.4725,3.1448,0;6.35,2.6233,0;1.5589,3.3794,0;-1.5262,10.6696,0;2.1639,6.0266,0;6.6016,4.465,0;0,2.0104,0;-.6826,9.0133,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.151,3.1687,0;2.6914,9.869,0;10.0693,4.7672,0;2.5912,.7997,0;4.5176,7.6515,0;6.3628,7.3151,0;.0299,6.2433,0;-1.8182,4.0831,0;5.708,1.8566,0;-2.3847,11.1823,0;5.6245,5.3032,0;2.4051,7.2912,0;8.9505,7.1072,0;1.2132,2.441,0;-1.3294,7.9002,0;9.936,7.277,0;-.321,-.3833,0;4.0677,4.5405,0;1.7293,8.8877,0;8.8378,5.3773,0;-1.36,.5838,0;2.7082,4.1323,0;.9702,10.0871,0;8.5156,3.9949,0;1.0376,.0273,0;4.3995,5.9205,0;7.8057,6.3516,0;1.0754,7.628,0;-1.3597,1.4149,0;1.6717,5.1093,0;7.7946,3.5817,0;.1533,10.24,0;3.3647,6.8994,0;6.4418,5.9408,0;1.3597,1.4149,0;-.3478,7.5671,0;-1.9417,2.9719,0;-1.0033,3.3177,0;6.7334,2.3023,0;5.9667,2.9443,0;2.0281,3.2065,0;1.0898,3.5522,0;-1.2698,11.0989,0;-1.7825,10.2403,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.9782,2.6996,0;2.8684,10.3366,0;10.3903,4.3839,0;2.9122,.4164,0;5.0106,7.7349,0;6.5357,7.7843,0;.3475,5.8572,0;-2.311,4.168,0;5.8795,1.3869,0;-2.3774,11.6822,0;-1.6481,8.2854,0;-1.5036,7.4315,0;10.2559,6.8927,0;10.1088,7.7462,0;
Duplicates	ChEBI184545_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184545_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184545_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184545_s0.sdf