CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182964_p7 (97856)

Formula C₁₇H₃₅N₃O₁₄P

MW 536.45

InChIKey IEKDKSCVBGZPST-HIRDJGNYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 17

HB_Donor 11

HB_Acceptor 9

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -8

logP -8.6521

PSA 317.79

MR 112.769

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.68382

PM7_Total_Energy_ev -7419.50168

PM7_Electronic_Energy_ev -73804.71989

PM7_Dipole_Debye 52.18865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.296

PM7_LUMO_Energy_ev -5.026

PM7_COSMO_Area_square_ang 420.8

PM7_COSMO_Volue_cubic_ang 555.17

PM7_Electron_Affinity_ev 5.026

PM7_Ionization_Energy_ev 8.296

PM7_Energy_Gap_ev 3.27

PM7_Global_Hardness_ev 1.635

PM7_Global_Softness_ev 0.6116207951070336

PM7_Chemical_Potential_ev -6.661

PM7_Electronigativity_ev 6.661

PM7_Back_Donation_Energy_ev -0.40875

PM7_Electrophilicity_ev 13.568477370030582

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-bis(azaniumyl)-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])OC3C(C(C(O3)COP(=O)([O-])[O-])O)O)O)[NH3+]

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

InChI 1/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/p+1/fC17H35N3O14P/h18-20H/q+1

InChI_3D 1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1

AuxInfo 1/1/N:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,18,19,20,29,24,26,27,25,28,21,30,31,34,22,23,32,33,35/E:(27,28,29)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s9;s10;s4;s11;s12;s13;s2;s3;s4;;s12s14;s13s15;s5;s7;s9;s10;s11;s16;;;s6s14;s8s15;s17;d21s30s31s34;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s18;s19;s20;/rC:-6.0482,.8778,0;-6.057,1.8778,0;-5.1807,.3804,0;-.8675,.4975,0;-5.1895,2.3856,0;-4.3131,.8882,0;;-4.3131,1.8933,0;.8675,.4975,0;-2.2753,5.6602,0;-3.26,5.4775,0;.8675,1.5027,0;-1.8003,4.7803,0;-.8675,1.5027,0;-3.3929,4.4848,0;1.4725,3.1448,0;-.3577,5.7709,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;2.1153,7.4692,0;0,2.0104,0;-2.4863,4.0521,0;-6.3249,3.7172,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.7712,7.3385,0;-5.0093,5.5257,0;1.8182,4.0831,0;1.8571,6.0787,0;.7249,7.7274,0;-2.5903,1.1954,0;-3.7275,3.5424,0;.4666,6.337,0;1.291,6.9031,0;-6.2169,.4072,0;-6.5412,.9613,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-1.36,.5838,0;-4.8719,2.7717,0;-4.1403,.419,0;-.321,-.3833,0;-3.8204,1.8084,0;1.0376,.0273,0;-1.8131,5.8508,0;-3.2989,5.976,0;1.3597,1.4149,0;-1.475,4.4006,0;-1.0404,1.9719,0;-3.8789,4.6022,0;1.0033,3.3177,0;1.9417,2.9719,0;-.6407,6.1831,0;-.0747,5.3588,0;-7.6873,1.0687,0;-7.8687,2.0522,0;-3.6678,-.6313,0;-4.4306,-1.2779,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-6.1576,4.1884,0;.9521,-1.8113,0;2.9122,.4164,0;-2.4268,7.7009,0;-5.2473,5.9655,0;1.4983,4.4674,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;

Duplicates ChEBI182964_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p7.sdf

Formula	C₁₇H₃₅N₃O₁₄P
MW	536.45
InChIKey	IEKDKSCVBGZPST-HIRDJGNYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	17
HB_Donor	11
HB_Acceptor	9
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-8
logP	-8.6521
PSA	317.79
MR	112.769
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.68382
PM7_Total_Energy_ev	-7419.50168
PM7_Electronic_Energy_ev	-73804.71989
PM7_Dipole_Debye	52.18865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.296
PM7_LUMO_Energy_ev	-5.026
PM7_COSMO_Area_square_ang	420.8
PM7_COSMO_Volue_cubic_ang	555.17
PM7_Electron_Affinity_ev	5.026
PM7_Ionization_Energy_ev	8.296
PM7_Energy_Gap_ev	3.27
PM7_Global_Hardness_ev	1.635
PM7_Global_Softness_ev	0.6116207951070336
PM7_Chemical_Potential_ev	-6.661
PM7_Electronigativity_ev	6.661
PM7_Back_Donation_Energy_ev	-0.40875
PM7_Electrophilicity_ev	13.568477370030582
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-[(1~{R},2~{R},3~{S},5~{R},6~{S})-3,5-bis(azaniumyl)-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)CO)O)O)[NH3+])OC3C(C(C(O3)COP(=O)([O-])[O-])O)O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H]([C@H]([C@H]2O)O)COP(=O)(O)O)O)[NH3+])[C@@H]([C@H]([C@@H]1O)O)[NH3+]
InChI	1/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/p+1/fC17H35N3O14P/h18-20H/q+1
InChI_3D	1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/p+3/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
AuxInfo	1/1/N:1,16,17,2,3,12,13,4,5,9,10,7,11,6,8,14,15,18,19,20,29,24,26,27,25,28,21,30,31,34,22,23,32,33,35/E:(27,28,29)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCN+N+N+OOOOOOOOOO-O-OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s9;s10;s4;s11;s12;s13;s2;s3;s4;;s12s14;s13s15;s5;s7;s9;s10;s11;s16;;;s6s14;s8s15;s17;d21s30s31s34;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s25;s26;s27;s28;s29;s18;s19;s20;/rC:-6.0482,.8778,0;-6.057,1.8778,0;-5.1807,.3804,0;-.8675,.4975,0;-5.1895,2.3856,0;-4.3131,.8882,0;;-4.3131,1.8933,0;.8675,.4975,0;-2.2753,5.6602,0;-3.26,5.4775,0;.8675,1.5027,0;-1.8003,4.7803,0;-.8675,1.5027,0;-3.3929,4.4848,0;1.4725,3.1448,0;-.3577,5.7709,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;2.1153,7.4692,0;0,2.0104,0;-2.4863,4.0521,0;-6.3249,3.7172,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.7712,7.3385,0;-5.0093,5.5257,0;1.8182,4.0831,0;1.8571,6.0787,0;.7249,7.7274,0;-2.5903,1.1954,0;-3.7275,3.5424,0;.4666,6.337,0;1.291,6.9031,0;-6.2169,.4072,0;-6.5412,.9613,0;-6.2313,2.3465,0;-5.5005,-.0039,0;-1.36,.5838,0;-4.8719,2.7717,0;-4.1403,.419,0;-.321,-.3833,0;-3.8204,1.8084,0;1.0376,.0273,0;-1.8131,5.8508,0;-3.2989,5.976,0;1.3597,1.4149,0;-1.475,4.4006,0;-1.0404,1.9719,0;-3.8789,4.6022,0;1.0033,3.3177,0;1.9417,2.9719,0;-.6407,6.1831,0;-.0747,5.3588,0;-7.6873,1.0687,0;-7.8687,2.0522,0;-3.6678,-.6313,0;-4.4306,-1.2779,0;-.9927,-1.3182,0;-1.633,-1.6183,0;-6.1576,4.1884,0;.9521,-1.8113,0;2.9122,.4164,0;-2.4268,7.7009,0;-5.2473,5.9655,0;1.4983,4.4674,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;
Duplicates	ChEBI182964_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182964_p7.sdf