CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04439_p0 (4752)

Formula C₃₁H₅₃NO₂₂

MW 791.75

InChIKey QWNATFSCUHKKDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 23

HB_Donor 16

HB_Acceptor 15

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 23

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -8.65

logP -9.3218

PSA 380.09

MR 167.911

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -933.71991

PM7_Total_Energy_ev -11205.00646

PM7_Electronic_Energy_ev -129658.67599

PM7_Dipole_Debye 8.47392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.797

PM7_LUMO_Energy_ev -0.083

PM7_COSMO_Area_square_ang 654.85

PM7_COSMO_Volue_cubic_ang 872.25

PM7_Electron_Affinity_ev 0.083

PM7_Ionization_Energy_ev 9.797

PM7_Energy_Gap_ev 9.714

PM7_Global_Hardness_ev 4.857

PM7_Global_Softness_ev 0.20588840848260243

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.21425

PM7_Electrophilicity_ev 2.5122091826230184

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

SMILES C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)C)O)O)O)CO

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

InChI 1/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3

InChI_3D 1S/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8-,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:27,28,1,29,30,31,19,20,2,3,21,22,5,12,6,8,9,7,10,11,17,15,16,18,4,13,14,23,25,24,26,32,49,50,51,43,37,39,40,38,41,42,46,44,45,47,48,33,34,35,36,52,53,54/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;s9;s10;s11;s8;s9;s10;s11;s5;s12;s13;s14;s17;s16;s15;s18;s19;s20;s2;s21;s22;s3s5;s19s25;s20s24;s21s23;s22s26;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s23;s29;s30;s31;s4s24;s14s25;s13s26;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;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/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;;-8.8129,-4.0547,0;5.3865,7.1453,0;2.6828,3.5806,0;-8.4782,-4.9971,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;-8.1685,-3.29,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;-7.4892,-5.1765,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;-7.1795,-3.4694,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-5.9814,-6.0649,0;-5.8002,-1.8762,0;3.951,10.3072,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;-6.8348,-4.4136,0;5.4101,9.1556,0;2.6946,5.5909,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;-9.9324,-2.7097,0;6.4943,5.7905,0;3.7985,2.2323,0;-10.2037,-5.2891,0;2.5912,.7997,0;-7.5635,-1.6479,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-5.6261,-.8915,0;3.6164,11.2495,0;.8886,7.6743,0;-6.1945,-3.2967,0;1.2132,2.441,0;3.9103,6.0144,0;-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;-9.2473,-4.3022,0;5.061,6.7658,0;2.3595,3.1991,0;-8.4812,-5.4971,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;-8.6008,-3.0387,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;-7.6634,-5.6452,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;-7.178,-2.9694,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-6.2353,-6.4957,0;-5.7276,-5.6341,0;-5.5507,-6.3188,0;-6.2926,-1.7891,0;-5.8873,-2.3686,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;-1.1407,-1.5305,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;-10.4252,-2.7946,0;6.3173,5.3229,0;3.6242,1.7637,0;-10.3779,-5.7578,0;2.9122,.4164,0;-7.8833,-1.2636,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-6.0089,-.5699,0;3.1247,11.3402,0;.3963,7.7621,0;

Duplicates DB04439_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p0.sdf

Formula	C₃₁H₅₃NO₂₂
MW	791.75
InChIKey	QWNATFSCUHKKDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	23
HB_Donor	16
HB_Acceptor	15
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	23
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-8.65
logP	-9.3218
PSA	380.09
MR	167.911
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-933.71991
PM7_Total_Energy_ev	-11205.00646
PM7_Electronic_Energy_ev	-129658.67599
PM7_Dipole_Debye	8.47392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.797
PM7_LUMO_Energy_ev	-0.083
PM7_COSMO_Area_square_ang	654.85
PM7_COSMO_Volue_cubic_ang	872.25
PM7_Electron_Affinity_ev	0.083
PM7_Ionization_Energy_ev	9.797
PM7_Energy_Gap_ev	9.714
PM7_Global_Hardness_ev	4.857
PM7_Global_Softness_ev	0.20588840848260243
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.21425
PM7_Electrophilicity_ev	2.5122091826230184
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(1~{R},4~{S},5~{S},6~{R})-4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl]amino]-5,6-dihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxy-6-methyl-tetrahydropyran-3,4,5-triol
SMILES	C1=C(C(C(C(C1NC2C(C(C(OC2C)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)O)O)O)O)O)O)O)O)O)OC5C(C(C(C(O5)C)O)O)O)CO
Canonical_SMILES	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3
InChI_3D	1S/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8-,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:27,28,1,29,30,31,19,20,2,3,21,22,5,12,6,8,9,7,10,11,17,15,16,18,4,13,14,23,25,24,26,32,49,50,51,43,37,39,40,38,41,42,46,44,45,47,48,33,34,35,36,52,53,54/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s3;s4s6;s5;;;;s9;s10;s11;s8;s9;s10;s11;s5;s12;s13;s14;s17;s16;s15;s18;s19;s20;s2;s21;s22;s3s5;s19s25;s20s24;s21s23;s22s26;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s23;s29;s30;s31;s4s24;s14s25;s13s26;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;s28;s29;s29;s30;s30;s31;s31;s32;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;/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;;-8.8129,-4.0547,0;5.3865,7.1453,0;2.6828,3.5806,0;-8.4782,-4.9971,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;-8.1685,-3.29,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;-7.4892,-5.1765,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;-7.1795,-3.4694,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-5.9814,-6.0649,0;-5.8002,-1.8762,0;3.951,10.3072,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;-6.8348,-4.4136,0;5.4101,9.1556,0;2.6946,5.5909,0;-1.7095,-3.7346,0;-4.0819,-4.8178,0;1.1236,-1.3417,0;-9.9324,-2.7097,0;6.4943,5.7905,0;3.7985,2.2323,0;-10.2037,-5.2891,0;2.5912,.7997,0;-7.5635,-1.6479,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-5.6261,-.8915,0;3.6164,11.2495,0;.8886,7.6743,0;-6.1945,-3.2967,0;1.2132,2.441,0;3.9103,6.0144,0;-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;-9.2473,-4.3022,0;5.061,6.7658,0;2.3595,3.1991,0;-8.4812,-5.4971,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;-8.6008,-3.0387,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;-7.6634,-5.6452,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;-7.178,-2.9694,0;1.3597,1.4149,0;4.0508,4.9875,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-6.2353,-6.4957,0;-5.7276,-5.6341,0;-5.5507,-6.3188,0;-6.2926,-1.7891,0;-5.8873,-2.3686,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;-1.1407,-1.5305,0;-1.2176,-3.6454,0;-3.7609,-5.2012,0;.9521,-1.8113,0;-10.4252,-2.7946,0;6.3173,5.3229,0;3.6242,1.7637,0;-10.3779,-5.7578,0;2.9122,.4164,0;-7.8833,-1.2636,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-6.0089,-.5699,0;3.1247,11.3402,0;.3963,7.7621,0;
Duplicates	DB04439_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p0.sdf