CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15080_p7 (12224)

Formula C₁₉H₄₂N₄O₁₀

MW 486.56

InChIKey KJBRSTPUILEBDR-UXLBUWMANA-R

Entry_Date 2023-09-01

Net_Charge 4

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 16

ONatoms 14

HB_Donor 10

HB_Acceptor 6

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP -5.37

logP -8.7425

PSA 268.86

MR 114.276

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 424.22444

PM7_Total_Energy_ev -6560.52264

PM7_Electronic_Energy_ev -65606.19829

PM7_Dipole_Debye 12.78279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -19.524

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 455.77

PM7_COSMO_Volue_cubic_ang 564.58

PM7_Electron_Affinity_ev -1.049

PM7_Ionization_Energy_ev -8.768

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -4.2225

PM7_Electronigativity_ev 4.2225

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 2.033474709169708

OPENEYE_Name [(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-[(1~{R})-1-hydroxyethyl]tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R})-5-[(1~{R})-1-azaniumylethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium

SMILES C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C(C)O)O)O)[NH3+])OC3C(C(C(O3)C(C)[NH3+])O)O)O)[NH3+]

Canonical_SMILES O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[C@H]([NH3+])C)O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]

InChI 1/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/p+4/fC19H42N4O10/h20-23H/q+4

InChI_3D 1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/p+4/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+/m1/s1

AuxInfo 1/1/N:16,17,1,18,19,2,3,4,5,7,9,10,11,12,13,6,8,14,15,23,20,21,22,31,26,27,28,29,30,24,25,32,33/F:m/rA:75cCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s10;s9;s4;s11;;;s12s16;s13s17;s2;s3;s4;s18;s12s15;s13s14;s5;s7;s9;s10;s11;s19;s6s14;s8s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;s20;s21;s22;s23;/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;-1.8003,4.7803,0;.8675,1.5027,0;-.8675,1.5027,0;-3.3929,4.4848,0;.4666,6.337,0;1.8182,4.0831,0;-.3577,5.7709,0;1.4725,3.1448,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;-.9238,6.5953,0;-2.4863,4.0521,0;0,2.0104,0;-6.3249,3.7172,0;1.1236,-1.3417,0;1.8525,.6702,0;-2.7712,7.3385,0;-5.0093,5.5257,0;2.4108,2.7991,0;-2.5903,1.1954,0;-3.7275,3.5424,0;-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;-1.475,4.4006,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.8789,4.6022,0;.1836,6.7492,0;.7497,5.9248,0;.8788,6.62,0;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;-.0747,5.3588,0;1.0033,3.3177,0;-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;-1.336,6.3122,0;-.5116,6.8783,0;-6.1576,4.1884,0;.9521,-1.8113,0;2.1735,.2869,0;-3.2573,7.4555,0;-5.2473,5.9655,0;2.4957,2.3063,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;-1.2068,7.0075,0;

Duplicates DB15080_p7;DB16951_m2_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p7.sdf

Formula	C₁₉H₄₂N₄O₁₀
MW	486.56
InChIKey	KJBRSTPUILEBDR-UXLBUWMANA-R
Entry_Date	2023-09-01
Net_Charge	4
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	16
ONatoms	14
HB_Donor	10
HB_Acceptor	6
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	-5.37
logP	-8.7425
PSA	268.86
MR	114.276
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	424.22444
PM7_Total_Energy_ev	-6560.52264
PM7_Electronic_Energy_ev	-65606.19829
PM7_Dipole_Debye	12.78279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-19.524
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	455.77
PM7_COSMO_Volue_cubic_ang	564.58
PM7_Electron_Affinity_ev	-1.049
PM7_Ionization_Energy_ev	-8.768
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-4.2225
PM7_Electronigativity_ev	4.2225
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	2.033474709169708
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-azaniumyl-4,5-dihydroxy-6-[(1~{R})-1-hydroxyethyl]tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{R})-5-[(1~{R})-1-azaniumylethyl]-3,4-dihydroxy-tetrahydrofuran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(C(C(C(O2)C(C)O)O)O)[NH3+])OC3C(C(C(O3)C(C)[NH3+])O)O)O)[NH3+]
Canonical_SMILES	O[C@H]1[C@H]([NH3+])C[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[C@H]([NH3+])C)O[C@H]1O[C@H]([C@H](O)C)[C@H]([C@@H]([C@H]1[NH3+])O)O)[NH3+]
InChI	1/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/p+4/fC19H42N4O10/h20-23H/q+4
InChI_3D	1S/C19H38N4O10/c1-4(20)14-12(28)13(29)19(30-14)33-17-9(25)6(21)3-7(22)16(17)32-18-8(23)10(26)11(27)15(31-18)5(2)24/h4-19,24-29H,3,20-23H2,1-2H3/p+4/t4-,5-,6-,7+,8-,9+,10-,11+,12+,13-,14-,15-,16-,17-,18-,19+/m1/s1
AuxInfo	1/1/N:16,17,1,18,19,2,3,4,5,7,9,10,11,12,13,6,8,14,15,23,20,21,22,31,26,27,28,29,30,24,25,32,33/F:m/rA:75cCCCCCCCCCCCCCCCCCCCN+N+N+N+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s2;s3;s4;s5s6;s7;;s10;s10;s9;s4;s11;;;s12s16;s13s17;s2;s3;s4;s18;s12s15;s13s14;s5;s7;s9;s10;s11;s19;s6s14;s8s15;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s28;s29;s30;s31;s20;s21;s22;s23;/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;-1.8003,4.7803,0;.8675,1.5027,0;-.8675,1.5027,0;-3.3929,4.4848,0;.4666,6.337,0;1.8182,4.0831,0;-.3577,5.7709,0;1.4725,3.1448,0;-7.778,1.5605,0;-4.0492,-.9546,0;-1.4629,-1.1481,0;-.9238,6.5953,0;-2.4863,4.0521,0;0,2.0104,0;-6.3249,3.7172,0;1.1236,-1.3417,0;1.8525,.6702,0;-2.7712,7.3385,0;-5.0093,5.5257,0;2.4108,2.7991,0;-2.5903,1.1954,0;-3.7275,3.5424,0;-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;-1.475,4.4006,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.8789,4.6022,0;.1836,6.7492,0;.7497,5.9248,0;.8788,6.62,0;2.2874,3.9103,0;1.349,4.256,0;1.9911,4.5523,0;-.0747,5.3588,0;1.0033,3.3177,0;-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;-1.336,6.3122,0;-.5116,6.8783,0;-6.1576,4.1884,0;.9521,-1.8113,0;2.1735,.2869,0;-3.2573,7.4555,0;-5.2473,5.9655,0;2.4957,2.3063,0;-8.2697,1.4698,0;-3.7259,-1.336,0;-1.933,-.978,0;-1.2068,7.0075,0;
Duplicates	DB15080_p7;DB16951_m2_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15080_p7.sdf