CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04453_p0 (4765)

Formula C₃₁H₅₃NO₂₃

MW 807.75

InChIKey JUCZMZWYUIRMPL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 24

HB_Donor 17

HB_Acceptor 16

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 24

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -9.48

logP -10.3494

PSA 400.32

MR 169.073

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -969.24876

PM7_Total_Energy_ev -11499.98478

PM7_Electronic_Energy_ev -136830.54948

PM7_Dipole_Debye 8.07362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.194

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 654.43

PM7_COSMO_Volue_cubic_ang 889.64

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 9.194

PM7_Energy_Gap_ev 9.323

PM7_Global_Hardness_ev 4.6615

PM7_Global_Softness_ev 0.21452322213879652

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.165375

PM7_Electrophilicity_ev 2.203534940469806

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(1~{R},4~{S},5~{S},6~{R})-4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-2-methyl-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)O)O)O)O)O)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO

Canonical_SMILES OC[C@H]1O[C@H](O[C@@H]2C(=C[C@@H]([C@@H]([C@H]2O)O)N[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3

InChI_3D 1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1

AuxInfo 1/0/N:27,1,28,29,30,31,19,2,3,20,21,22,5,6,12,8,9,7,10,11,17,15,16,18,4,13,14,23,25,26,24,32,49,50,51,52,37,43,39,40,38,41,42,46,44,45,47,48,33,35,34,36,53,54,55/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;s9;s10;s11;s8;s9;s10;s11;s5;s12;s13;s14;s17;s18;s15;s16;s19;s2;s20;s21;s22;s3s5;s19s25;s20s26;s21s23;s22s24;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s23;s28;s29;s30;s31;s4s24;s13s25;s14s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;-12.8265,-6.0317,0;2.6828,3.5806,0;-8.8129,-4.0547,0;-12.4974,-6.9761,0;1.8182,4.0831,0;-8.4782,-4.9971,0;.8675,.4975,0;-12.1776,-5.2708,0;3.5532,4.073,0;-8.1685,-3.29,0;-.8675,1.5027,0;-11.5094,-7.1613,0;1.8241,5.0883,0;-7.4892,-5.1765,0;3.5591,5.0781,0;-7.1795,-3.4694,0;.8675,1.5027,0;-11.1896,-5.456,0;-1.4725,3.1448,0;-5.8002,-1.8762,0;-10.0069,-8.0585,0;1.2288,6.7339,0;-5.9814,-6.0649,0;-1.4629,-1.1481,0;0,2.0104,0;-10.8505,-6.4022,0;2.6946,5.5909,0;-6.8348,-4.4136,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;-13.9381,-4.6802,0;3.7985,2.2323,0;-9.9324,-2.7097,0;-14.2245,-7.258,0;2.5912,.7997,0;-11.563,-3.6323,0;5.2786,4.365,0;-7.5635,-1.6479,0;3.9103,6.0144,0;-5.6261,-.8915,0;-9.1483,-8.5712,0;.8886,7.6743,0;-5.1199,-6.5726,0;-6.1945,-3.2967,0;1.2132,2.441,0;-10.2037,-5.2891,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;-13.2624,-6.2766,0;2.3595,3.1991,0;-9.2473,-4.3022,0;-12.5032,-7.476,0;1.3262,4.1724,0;-8.4812,-5.4971,0;1.0376,.0273,0;-12.6084,-5.0169,0;3.7205,3.6018,0;-8.6008,-3.0387,0;-1.3597,1.4149,0;-11.6864,-7.6289,0;1.3314,5.0034,0;-7.6634,-5.6452,0;4.0508,4.9875,0;-7.178,-2.9694,0;1.3597,1.4149,0;-11.1852,-4.956,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-6.2926,-1.7891,0;-5.8873,-2.3686,0;-10.2632,-8.4878,0;-9.7505,-7.6293,0;.7586,6.5638,0;1.6989,6.904,0;-6.2353,-6.4957,0;-5.7276,-5.6341,0;-1.1407,-1.5305,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;-14.4313,-4.7621,0;3.6242,1.7637,0;-10.4252,-2.7946,0;-14.4015,-7.7256,0;2.9122,.4164,0;-11.8806,-3.2461,0;5.5974,3.9798,0;-7.8833,-1.2636,0;3.5927,6.4006,0;-6.0089,-.5699,0;-9.1557,-9.0712,0;.3963,7.7621,0;-5.1243,-7.0726,0;

Duplicates DB04453_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p0.sdf

Formula	C₃₁H₅₃NO₂₃
MW	807.75
InChIKey	JUCZMZWYUIRMPL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	24
HB_Donor	17
HB_Acceptor	16
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	24
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-9.48
logP	-10.3494
PSA	400.32
MR	169.073
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-969.24876
PM7_Total_Energy_ev	-11499.98478
PM7_Electronic_Energy_ev	-136830.54948
PM7_Dipole_Debye	8.07362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.194
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	654.43
PM7_COSMO_Volue_cubic_ang	889.64
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	9.194
PM7_Energy_Gap_ev	9.323
PM7_Global_Hardness_ev	4.6615
PM7_Global_Softness_ev	0.21452322213879652
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.165375
PM7_Electrophilicity_ev	2.203534940469806
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(1~{R},4~{S},5~{S},6~{R})-4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-4,5-dihydroxy-2-methyl-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)O)O)O)O)O)O)O)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2C(=C[C@@H]([C@@H]([C@H]2O)O)N[C@@H]2[C@@H](C)O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3
InChI_3D	1S/C31H53NO23/c1-7-13(16(39)22(45)29(49-7)54-26-11(5-35)50-28(48)21(44)19(26)42)32-9-2-8(3-33)25(18(41)14(9)37)53-31-24(47)20(43)27(12(6-36)52-31)55-30-23(46)17(40)15(38)10(4-34)51-30/h2,7,9-48H,3-6H2,1H3/t7-,9+,10-,11-,12-,13-,14+,15-,16+,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+,29-,30-,31-/m1/s1
AuxInfo	1/0/N:27,1,28,29,30,31,19,2,3,20,21,22,5,6,12,8,9,7,10,11,17,15,16,18,4,13,14,23,25,26,24,32,49,50,51,52,37,43,39,40,38,41,42,46,44,45,47,48,33,35,34,36,53,54,55/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;s9;s10;s11;s8;s9;s10;s11;s5;s12;s13;s14;s17;s18;s15;s16;s19;s2;s20;s21;s22;s3s5;s19s25;s20s26;s21s23;s22s24;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s23;s28;s29;s30;s31;s4s24;s13s25;s14s26;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s52;/rC:-4.1712,-1.2855,0;-4.8155,-2.0503,0;-3.1857,-1.4553,0;-4.4708,-2.9946,0;-.8675,.4975,0;-2.841,-2.3996,0;-3.4818,-3.174,0;;-12.8265,-6.0317,0;2.6828,3.5806,0;-8.8129,-4.0547,0;-12.4974,-6.9761,0;1.8182,4.0831,0;-8.4782,-4.9971,0;.8675,.4975,0;-12.1776,-5.2708,0;3.5532,4.073,0;-8.1685,-3.29,0;-.8675,1.5027,0;-11.5094,-7.1613,0;1.8241,5.0883,0;-7.4892,-5.1765,0;3.5591,5.0781,0;-7.1795,-3.4694,0;.8675,1.5027,0;-11.1896,-5.456,0;-1.4725,3.1448,0;-5.8002,-1.8762,0;-10.0069,-8.0585,0;1.2288,6.7339,0;-5.9814,-6.0649,0;-1.4629,-1.1481,0;0,2.0104,0;-10.8505,-6.4022,0;2.6946,5.5909,0;-6.8348,-4.4136,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;-13.9381,-4.6802,0;3.7985,2.2323,0;-9.9324,-2.7097,0;-14.2245,-7.258,0;2.5912,.7997,0;-11.563,-3.6323,0;5.2786,4.365,0;-7.5635,-1.6479,0;3.9103,6.0144,0;-5.6261,-.8915,0;-9.1483,-8.5712,0;.8886,7.6743,0;-5.1199,-6.5726,0;-6.1945,-3.2967,0;1.2132,2.441,0;-10.2037,-5.2891,0;-4.3426,-.8158,0;-3.1871,-.9553,0;-4.4722,-3.4946,0;-1.36,.5838,0;-2.4087,-2.1483,0;-3.048,-3.4227,0;-.321,-.3833,0;-13.2624,-6.2766,0;2.3595,3.1991,0;-9.2473,-4.3022,0;-12.5032,-7.476,0;1.3262,4.1724,0;-8.4812,-5.4971,0;1.0376,.0273,0;-12.6084,-5.0169,0;3.7205,3.6018,0;-8.6008,-3.0387,0;-1.3597,1.4149,0;-11.6864,-7.6289,0;1.3314,5.0034,0;-7.6634,-5.6452,0;4.0508,4.9875,0;-7.178,-2.9694,0;1.3597,1.4149,0;-11.1852,-4.956,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-6.2926,-1.7891,0;-5.8873,-2.3686,0;-10.2632,-8.4878,0;-9.7505,-7.6293,0;.7586,6.5638,0;1.6989,6.904,0;-6.2353,-6.4957,0;-5.7276,-5.6341,0;-1.1407,-1.5305,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;-14.4313,-4.7621,0;3.6242,1.7637,0;-10.4252,-2.7946,0;-14.4015,-7.7256,0;2.9122,.4164,0;-11.8806,-3.2461,0;5.5974,3.9798,0;-7.8833,-1.2636,0;3.5927,6.4006,0;-6.0089,-.5699,0;-9.1557,-9.0712,0;.3963,7.7621,0;-5.1243,-7.0726,0;
Duplicates	DB04453_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p0.sdf