CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04453_p7 (4766)

Formula C₃₁H₅₄NO₂₃

MW 808.76

InChIKey JUCZMZWYUIRMPL-LNLXQITCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 109

Number_Heavy_Atoms 55

Number_Rings 5

Number_Bonds 113

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 24

HB_Donor 17

HB_Acceptor 16

OpenEye_HB_Donors 18

OpenEye_HB_Acceptors 23

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 24

Lipinski_Violations 3

XLogP3 0

XLogP -9.48

logP -11.7665

PSA 404.9

MR 170.33

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -844.13078

PM7_Total_Energy_ev -11507.81998

PM7_Electronic_Energy_ev -136062.31855

PM7_Dipole_Debye 3.36167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.302

PM7_LUMO_Energy_ev -3.027

PM7_COSMO_Area_square_ang 657.48

PM7_COSMO_Volue_cubic_ang 892.2

PM7_Electron_Affinity_ev 3.027

PM7_Ionization_Energy_ev 12.302

PM7_Energy_Gap_ev 9.275

PM7_Global_Hardness_ev 4.6375

PM7_Global_Softness_ev 0.215633423180593

PM7_Chemical_Potential_ev -7.6645

PM7_Electronigativity_ev 7.6645

PM7_Back_Donation_Energy_ev -1.159375

PM7_Electrophilicity_ev 6.333645309973046

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

SMILES C1=C(C(C(C(C1[NH2+]C2C(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)[NH2+][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/p+1/fC31H54NO23/h32H/q+1

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/p+1/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 1/1/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/F:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-2.0582,-3.7938,0;-2.9213,-4.2988,0;-2.0582,-2.7937,0;-3.7933,-3.7987,0;-.8675,.4975,0;-2.9302,-2.2937,0;-3.8022,-2.7936,0;;-8.2055,-11.5172,0;2.6828,3.5806,0;-5.5755,-7.8977,0;-9.0802,-11.0325,0;1.8182,4.0831,0;-6.4474,-7.4079,0;.8675,.4975,0;-7.3454,-11.0071,0;3.5532,4.073,0;-4.7124,-7.3926,0;-.8675,1.5027,0;-9.0949,-10.0274,0;1.8241,5.0883,0;-6.4562,-6.4027,0;3.5591,5.0781,0;-4.7213,-6.3874,0;.8675,1.5027,0;-7.3601,-10.002,0;-1.4725,3.1448,0;-2.917,-5.2988,0;-9.724,-8.3944,0;1.2288,6.7339,0;-7.0757,-4.766,0;-1.4629,-1.1481,0;0,2.0104,0;-8.235,-9.5071,0;2.6946,5.5909,0;-5.5932,-5.8874,0;-4.0537,-.9519,0;-5.5241,-3.1059,0;1.1236,-1.3417,0;-7.0623,-12.8423,0;3.7985,2.2323,0;-4.4402,-9.2294,0;-9.6513,-12.6867,0;2.5912,.7997,0;-5.6263,-10.6796,0;5.2786,4.365,0;-2.9915,-7.0752,0;3.9103,6.0144,0;-1.917,-5.2944,0;-10.0834,-7.4612,0;.8886,7.6743,0;-7.4296,-3.8307,0;-4.3838,-5.4461,0;1.2132,2.441,0;-7.0282,-9.0587,0;-1.6245,-4.0425,0;-1.5657,-2.8801,0;-4.2863,-3.7153,0;-1.36,.5838,0;-2.6092,-1.9103,0;-3.9736,-2.3239,0;-.321,-.3833,0;-8.5208,-11.9052,0;2.3595,3.1991,0;-5.8932,-8.2839,0;-9.5739,-10.9534,0;1.3262,4.1724,0;-6.9406,-7.3259,0;1.0376,.0273,0;-7.1684,-11.4747,0;3.7205,3.6018,0;-4.5382,-7.8613,0;-1.3597,1.4149,0;-9.5858,-10.1224,0;1.3314,5.0034,0;-6.9477,-6.4948,0;4.0508,4.9875,0;-4.2283,-6.4709,0;1.3597,1.4149,0;-6.8667,-10.0825,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-2.9148,-5.7988,0;-3.417,-5.301,0;-10.1905,-8.5741,0;-9.2574,-8.2147,0;.7586,6.5638,0;1.6989,6.904,0;-7.5433,-4.943,0;-6.608,-4.589,0;-.9927,-1.3182,0;-3.8822,-.4823,0;-5.8473,-2.7244,0;.9521,-1.8113,0;-7.2269,-13.3144,0;3.6242,1.7637,0;-4.6075,-9.7006,0;-10.1422,-12.7817,0;2.9122,.4164,0;-5.2997,-11.0582,0;5.5974,3.9798,0;-2.6671,-7.4557,0;3.5927,6.4006,0;-1.6651,-5.7264,0;-10.5773,-7.3836,0;.3963,7.7621,0;-7.9231,-3.7502,0;-1.933,-.978,0;

Duplicates DB04453_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p7.sdf

Formula	C₃₁H₅₄NO₂₃
MW	808.76
InChIKey	JUCZMZWYUIRMPL-LNLXQITCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	109
Number_Heavy_Atoms	55
Number_Rings	5
Number_Bonds	113
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	24
HB_Donor	17
HB_Acceptor	16
OpenEye_HB_Donors	18
OpenEye_HB_Acceptors	23
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	24
Lipinski_Violations	3
XLogP3	0
XLogP	-9.48
logP	-11.7665
PSA	404.9
MR	170.33
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-844.13078
PM7_Total_Energy_ev	-11507.81998
PM7_Electronic_Energy_ev	-136062.31855
PM7_Dipole_Debye	3.36167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.302
PM7_LUMO_Energy_ev	-3.027
PM7_COSMO_Area_square_ang	657.48
PM7_COSMO_Volue_cubic_ang	892.2
PM7_Electron_Affinity_ev	3.027
PM7_Ionization_Energy_ev	12.302
PM7_Energy_Gap_ev	9.275
PM7_Global_Hardness_ev	4.6375
PM7_Global_Softness_ev	0.215633423180593
PM7_Chemical_Potential_ev	-7.6645
PM7_Electronigativity_ev	7.6645
PM7_Back_Donation_Energy_ev	-1.159375
PM7_Electrophilicity_ev	6.333645309973046
OPENEYE_Name	[(1~{S},4~{R},5~{R},6~{S})-4-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]-[(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]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2C(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)[NH2+][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/p+1/fC31H54NO23/h32H/q+1
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/p+1/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	1/1/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/F:m/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;/rC:-2.0582,-3.7938,0;-2.9213,-4.2988,0;-2.0582,-2.7937,0;-3.7933,-3.7987,0;-.8675,.4975,0;-2.9302,-2.2937,0;-3.8022,-2.7936,0;;-8.2055,-11.5172,0;2.6828,3.5806,0;-5.5755,-7.8977,0;-9.0802,-11.0325,0;1.8182,4.0831,0;-6.4474,-7.4079,0;.8675,.4975,0;-7.3454,-11.0071,0;3.5532,4.073,0;-4.7124,-7.3926,0;-.8675,1.5027,0;-9.0949,-10.0274,0;1.8241,5.0883,0;-6.4562,-6.4027,0;3.5591,5.0781,0;-4.7213,-6.3874,0;.8675,1.5027,0;-7.3601,-10.002,0;-1.4725,3.1448,0;-2.917,-5.2988,0;-9.724,-8.3944,0;1.2288,6.7339,0;-7.0757,-4.766,0;-1.4629,-1.1481,0;0,2.0104,0;-8.235,-9.5071,0;2.6946,5.5909,0;-5.5932,-5.8874,0;-4.0537,-.9519,0;-5.5241,-3.1059,0;1.1236,-1.3417,0;-7.0623,-12.8423,0;3.7985,2.2323,0;-4.4402,-9.2294,0;-9.6513,-12.6867,0;2.5912,.7997,0;-5.6263,-10.6796,0;5.2786,4.365,0;-2.9915,-7.0752,0;3.9103,6.0144,0;-1.917,-5.2944,0;-10.0834,-7.4612,0;.8886,7.6743,0;-7.4296,-3.8307,0;-4.3838,-5.4461,0;1.2132,2.441,0;-7.0282,-9.0587,0;-1.6245,-4.0425,0;-1.5657,-2.8801,0;-4.2863,-3.7153,0;-1.36,.5838,0;-2.6092,-1.9103,0;-3.9736,-2.3239,0;-.321,-.3833,0;-8.5208,-11.9052,0;2.3595,3.1991,0;-5.8932,-8.2839,0;-9.5739,-10.9534,0;1.3262,4.1724,0;-6.9406,-7.3259,0;1.0376,.0273,0;-7.1684,-11.4747,0;3.7205,3.6018,0;-4.5382,-7.8613,0;-1.3597,1.4149,0;-9.5858,-10.1224,0;1.3314,5.0034,0;-6.9477,-6.4948,0;4.0508,4.9875,0;-4.2283,-6.4709,0;1.3597,1.4149,0;-6.8667,-10.0825,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;-2.9148,-5.7988,0;-3.417,-5.301,0;-10.1905,-8.5741,0;-9.2574,-8.2147,0;.7586,6.5638,0;1.6989,6.904,0;-7.5433,-4.943,0;-6.608,-4.589,0;-.9927,-1.3182,0;-3.8822,-.4823,0;-5.8473,-2.7244,0;.9521,-1.8113,0;-7.2269,-13.3144,0;3.6242,1.7637,0;-4.6075,-9.7006,0;-10.1422,-12.7817,0;2.9122,.4164,0;-5.2997,-11.0582,0;5.5974,3.9798,0;-2.6671,-7.4557,0;3.5927,6.4006,0;-1.6651,-5.7264,0;-10.5773,-7.3836,0;.3963,7.7621,0;-7.9231,-3.7502,0;-1.933,-.978,0;
Duplicates	DB04453_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04453_p7.sdf