CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04728_p7 (5059)

Formula C₂₉H₆₀N₅O₁₈

MW 766.82

InChIKey DBLVDAUGBTYDFR-IRUYNXCDNA-S

Entry_Date 2023-09-01

Net_Charge 5

Number_Atoms 112

Number_Heavy_Atoms 52

Number_Rings 5

Number_Bonds 116

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 23

ONatoms 23

HB_Donor 15

HB_Acceptor 10

OpenEye_HB_Donors 25

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 15

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -9

logP -13.5923

PSA 414.34

MR 171.071

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 354.58985

PM7_Total_Energy_ev -10568.57242

PM7_Electronic_Energy_ev -127835.82171

PM7_Dipole_Debye 45.88287

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.441

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 659.1

PM7_COSMO_Volue_cubic_ang 872.32

PM7_Electron_Affinity_ev -0.561

PM7_Ionization_Energy_ev -7.104

PM7_Energy_Gap_ev 7.104

PM7_Global_Hardness_ev 3.552

PM7_Global_Softness_ev 0.28153153153153154

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -0.888

PM7_Electrophilicity_ev 2.9238184473536037

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

SMILES C1C(C(C(C(C1[NH3+])OC2C(CC(C(O2)CO)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)C[NH3+])OC5C(C(C(C(O5)CO)O)O)O)O)[NH3+])O)O)[NH3+]

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

InChI 1/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/fC29H60N5O18/h30-34H/q+5

InChI_3D 1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1

AuxInfo 1/1/N:1,2,26,27,28,29,3,4,5,7,20,18,19,21,6,8,13,10,11,16,17,9,14,15,12,22,23,24,25,34,30,31,32,33,46,47,48,39,40,43,41,42,44,45,37,35,36,38,49,51,52,50/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s3;s4;s6;;s8s9;s11;s10;;s11;s15;s7;s13;s14;s15;s5;s6;s16;s17;s20;s18;s19;s21;s3;s4;s5;s6;s26;s18s22;s19s24;s20s23;s21s25;s7;s8;s10;s11;s13;s16;s17;s27;s28;s29;s9s22;s12s25;s15s23;s14s24;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s30;s31;s32;s33;s34;/rC:-4.5715,1.1412,0;;-4.5803,2.1412,0;-3.704,.6438,0;-.8675,.4975,0;-.6173,7.246,0;.8675,.4975,0;-3.7128,2.6489,0;-2.8364,1.1515,0;-.2188,8.1632,0;-1.7778,13.3338,0;-2.8364,2.1567,0;-.7845,13.4502,0;-.8092,8.9703,0;-1.0496,5.2168,0;-2.1789,12.4177,0;-2.0343,5.0341,0;.8675,1.5027,0;-.1863,12.6424,0;-1.8082,8.8592,0;-.5746,4.3369,0;-.8675,1.5027,0;-1.6163,7.1348,0;-1.5807,11.6099,0;-2.1672,4.0414,0;-2.779,9.099,0;1.2132,2.441,0;1.2771,11.6827,0;.868,5.3275,0;-6.3013,1.8238,0;-3.0574,-.1191,0;-1.4629,-1.1481,0;.3549,7.0119,0;-3.7498,9.3388,0;0,2.0104,0;-.5814,11.7181,0;-2.2168,7.9409,0;-1.2605,3.6087,0;2.5912,.7997,0;-4.8482,3.9806,0;.9904,9.4282,0;-3.4791,13.7434,0;-1.2854,15.127,0;-3.3843,11.1491,0;-3.7836,5.0824,0;1.5589,3.3794,0;2.1133,11.1343,0;1.6924,5.8936,0;-1.852,1.3271,0;-2.5018,3.099,0;-1.333,6.1758,0;-1.3001,10.6501,0;-4.7402,.6705,0;-5.0645,1.2247,0;.321,-.3833,0;-.321,-.3833,0;-4.7546,2.6099,0;-4.0238,.2595,0;-1.36,.5838,0;-.6487,6.747,0;1.0376,.0273,0;-3.3952,3.0351,0;-2.6636,.6824,0;.1977,7.8865,0;-1.7479,13.8329,0;-2.3437,2.0718,0;-.3374,13.6739,0;-.3607,9.1914,0;-.5873,5.4074,0;-2.5954,12.6944,0;-2.0732,5.5326,0;1.3597,1.4149,0;.157,13.0059,0;-1.7754,9.3581,0;-.2492,3.9572,0;-1.0404,1.9719,0;-2.0635,6.9111,0;-2.0285,11.3875,0;-2.6532,4.1589,0;-2.6591,9.5844,0;-2.8989,8.6136,0;.744,2.6139,0;1.6824,2.2682,0;1.5512,12.1008,0;1.0029,11.2646,0;1.1511,4.9154,0;.585,5.7397,0;-6.2106,1.3321,0;-6.392,2.3155,0;-2.676,.2042,0;-3.4388,-.4423,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.472,7.498,0;.841,6.8948,0;-3.6299,9.8243,0;-3.8697,8.8534,0;2.9122,.4164,0;-4.6809,4.4518,0;1.4762,9.3098,0;-3.6209,14.2229,0;-.942,15.4905,0;-3.8704,11.2661,0;-4.0216,5.5221,0;1.239,3.7637,0;2.5598,11.3593,0;2.1436,5.6782,0;-6.793,1.7332,0;-2.7341,-.5005,0;-1.933,-.978,0;.2378,6.5258,0;-4.2352,9.4588,0;

Duplicates DB04728_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p7.sdf

Formula	C₂₉H₆₀N₅O₁₈
MW	766.82
InChIKey	DBLVDAUGBTYDFR-IRUYNXCDNA-S
Entry_Date	2023-09-01
Net_Charge	5
Number_Atoms	112
Number_Heavy_Atoms	52
Number_Rings	5
Number_Bonds	116
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	23
ONatoms	23
HB_Donor	15
HB_Acceptor	10
OpenEye_HB_Donors	25
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	15
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-9
logP	-13.5923
PSA	414.34
MR	171.071
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	354.58985
PM7_Total_Energy_ev	-10568.57242
PM7_Electronic_Energy_ev	-127835.82171
PM7_Dipole_Debye	45.88287
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.441
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	659.1
PM7_COSMO_Volue_cubic_ang	872.32
PM7_Electron_Affinity_ev	-0.561
PM7_Ionization_Energy_ev	-7.104
PM7_Energy_Gap_ev	7.104
PM7_Global_Hardness_ev	3.552
PM7_Global_Softness_ev	0.28153153153153154
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-0.888
PM7_Electrophilicity_ev	2.9238184473536037
OPENEYE_Name	[(1~{S},2~{R},3~{R},4~{S},5~{R})-5-azaniumyl-3-[(2~{S},3~{R},4~{S},5~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-azaniumyl-6-(azaniumylmethyl)-4-hydroxy-5-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[(2~{S},3~{R},5~{S},6~{R})-3-azaniumyl-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-cyclohexyl]ammonium
SMILES	C1C(C(C(C(C1[NH3+])OC2C(CC(C(O2)CO)O)[NH3+])OC3C(C(C(O3)CO)OC4C(C(C(C(O4)C[NH3+])OC5C(C(C(C(O5)CO)O)O)O)O)[NH3+])O)O)[NH3+]
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C[NH3+])[C@H]([C@@H]([C@H]1[NH3+])O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1[C@@H](O)[C@H]([NH3+])C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H](C[C@H]1[NH3+])O)[NH3+]
InChI	1/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/fC29H60N5O18/h30-34H/q+5
InChI_3D	1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/p+5/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1
AuxInfo	1/1/N:1,2,26,27,28,29,3,4,5,7,20,18,19,21,6,8,13,10,11,16,17,9,14,15,12,22,23,24,25,34,30,31,32,33,46,47,48,39,40,43,41,42,44,45,37,35,36,38,49,51,52,50/F:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+OOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;;s2;s3;s4;s6;;s8s9;s11;s10;;s11;s15;s7;s13;s14;s15;s5;s6;s16;s17;s20;s18;s19;s21;s3;s4;s5;s6;s26;s18s22;s19s24;s20s23;s21s25;s7;s8;s10;s11;s13;s16;s17;s27;s28;s29;s9s22;s12s25;s15s23;s14s24;s1;s1;s2;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s30;s31;s32;s33;s34;/rC:-4.5715,1.1412,0;;-4.5803,2.1412,0;-3.704,.6438,0;-.8675,.4975,0;-.6173,7.246,0;.8675,.4975,0;-3.7128,2.6489,0;-2.8364,1.1515,0;-.2188,8.1632,0;-1.7778,13.3338,0;-2.8364,2.1567,0;-.7845,13.4502,0;-.8092,8.9703,0;-1.0496,5.2168,0;-2.1789,12.4177,0;-2.0343,5.0341,0;.8675,1.5027,0;-.1863,12.6424,0;-1.8082,8.8592,0;-.5746,4.3369,0;-.8675,1.5027,0;-1.6163,7.1348,0;-1.5807,11.6099,0;-2.1672,4.0414,0;-2.779,9.099,0;1.2132,2.441,0;1.2771,11.6827,0;.868,5.3275,0;-6.3013,1.8238,0;-3.0574,-.1191,0;-1.4629,-1.1481,0;.3549,7.0119,0;-3.7498,9.3388,0;0,2.0104,0;-.5814,11.7181,0;-2.2168,7.9409,0;-1.2605,3.6087,0;2.5912,.7997,0;-4.8482,3.9806,0;.9904,9.4282,0;-3.4791,13.7434,0;-1.2854,15.127,0;-3.3843,11.1491,0;-3.7836,5.0824,0;1.5589,3.3794,0;2.1133,11.1343,0;1.6924,5.8936,0;-1.852,1.3271,0;-2.5018,3.099,0;-1.333,6.1758,0;-1.3001,10.6501,0;-4.7402,.6705,0;-5.0645,1.2247,0;.321,-.3833,0;-.321,-.3833,0;-4.7546,2.6099,0;-4.0238,.2595,0;-1.36,.5838,0;-.6487,6.747,0;1.0376,.0273,0;-3.3952,3.0351,0;-2.6636,.6824,0;.1977,7.8865,0;-1.7479,13.8329,0;-2.3437,2.0718,0;-.3374,13.6739,0;-.3607,9.1914,0;-.5873,5.4074,0;-2.5954,12.6944,0;-2.0732,5.5326,0;1.3597,1.4149,0;.157,13.0059,0;-1.7754,9.3581,0;-.2492,3.9572,0;-1.0404,1.9719,0;-2.0635,6.9111,0;-2.0285,11.3875,0;-2.6532,4.1589,0;-2.6591,9.5844,0;-2.8989,8.6136,0;.744,2.6139,0;1.6824,2.2682,0;1.5512,12.1008,0;1.0029,11.2646,0;1.1511,4.9154,0;.585,5.7397,0;-6.2106,1.3321,0;-6.392,2.3155,0;-2.676,.2042,0;-3.4388,-.4423,0;-.9927,-1.3182,0;-1.633,-1.6183,0;.472,7.498,0;.841,6.8948,0;-3.6299,9.8243,0;-3.8697,8.8534,0;2.9122,.4164,0;-4.6809,4.4518,0;1.4762,9.3098,0;-3.6209,14.2229,0;-.942,15.4905,0;-3.8704,11.2661,0;-4.0216,5.5221,0;1.239,3.7637,0;2.5598,11.3593,0;2.1436,5.6782,0;-6.793,1.7332,0;-2.7341,-.5005,0;-1.933,-.978,0;.2378,6.5258,0;-4.2352,9.4588,0;
Duplicates	DB04728_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04728_p7.sdf