CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04439_p7 (4753)

Formula C₃₁H₅₄NO₂₂

MW 792.76

InChIKey QWNATFSCUHKKDP-HGAAZMBINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 108

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 112

Rotat_Bonds 26

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 23

HB_Donor 16

HB_Acceptor 15

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 22

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -8.65

logP -10.7389

PSA 384.67

MR 169.168

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -797.61794

PM7_Total_Energy_ev -11212.48293

PM7_Electronic_Energy_ev -129854.12725

PM7_Dipole_Debye 12.23079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.65

PM7_LUMO_Energy_ev -3.156

PM7_COSMO_Area_square_ang 670.72

PM7_COSMO_Volue_cubic_ang 878.11

PM7_Electron_Affinity_ev 3.156

PM7_Ionization_Energy_ev 11.65

PM7_Energy_Gap_ev 8.494

PM7_Global_Hardness_ev 4.247

PM7_Global_Softness_ev 0.2354603249352484

PM7_Chemical_Potential_ev -7.403

PM7_Electronigativity_ev 7.403

PM7_Back_Donation_Energy_ev -1.06175

PM7_Electrophilicity_ev 6.452131975512126

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

SMILES C1=C(C(C(C(C1[NH2+]C2C(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)[NH2+][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/p+1/fC31H54NO22/h32H/q+1

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/p+1/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 1/1/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/F:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;;-5.5755,-7.8977,0;5.3865,7.1453,0;2.6828,3.5806,0;-6.4474,-7.4079,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;-4.7124,-7.3926,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;-6.4562,-6.4027,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;-4.7213,-6.3874,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-7.0757,-4.766,0;-2.917,-5.2988,0;3.951,10.3072,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;-5.5932,-5.8874,0;5.4101,9.1556,0;2.6946,5.5909,0;-4.0537,-.9519,0;-5.5241,-3.1059,0;1.1236,-1.3417,0;-4.4402,-9.2294,0;6.4943,5.7905,0;3.7985,2.2323,0;-7.0282,-9.0587,0;2.5912,.7997,0;-2.9915,-7.0752,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-1.917,-5.2944,0;3.6164,11.2495,0;.8886,7.6743,0;-4.3838,-5.4461,0;1.2132,2.441,0;3.9103,6.0144,0;-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;-5.8932,-8.2839,0;5.061,6.7658,0;2.3595,3.1991,0;-6.9406,-7.3259,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;-4.5382,-7.8613,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;-6.9477,-6.4948,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;-4.2283,-6.4709,0;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;-7.5433,-4.943,0;-6.608,-4.589,0;-7.2526,-4.2984,0;-2.9148,-5.7988,0;-3.417,-5.301,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;-.9927,-1.3182,0;-3.8822,-.4823,0;-5.8473,-2.7244,0;.9521,-1.8113,0;-4.6075,-9.7006,0;6.3173,5.3229,0;3.6242,1.7637,0;-7.5197,-9.1508,0;2.9122,.4164,0;-2.6671,-7.4557,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-1.6651,-5.7264,0;3.1247,11.3402,0;.3963,7.7621,0;-1.933,-.978,0;

Duplicates DB04439_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p7.sdf

Formula	C₃₁H₅₄NO₂₂
MW	792.76
InChIKey	QWNATFSCUHKKDP-HGAAZMBINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	108
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	112
Rotat_Bonds	26
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	23
HB_Donor	16
HB_Acceptor	15
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	22
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-8.65
logP	-10.7389
PSA	384.67
MR	169.168
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-797.61794
PM7_Total_Energy_ev	-11212.48293
PM7_Electronic_Energy_ev	-129854.12725
PM7_Dipole_Debye	12.23079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.65
PM7_LUMO_Energy_ev	-3.156
PM7_COSMO_Area_square_ang	670.72
PM7_COSMO_Volue_cubic_ang	878.11
PM7_Electron_Affinity_ev	3.156
PM7_Ionization_Energy_ev	11.65
PM7_Energy_Gap_ev	8.494
PM7_Global_Hardness_ev	4.247
PM7_Global_Softness_ev	0.2354603249352484
PM7_Chemical_Potential_ev	-7.403
PM7_Electronigativity_ev	7.403
PM7_Back_Donation_Energy_ev	-1.06175
PM7_Electrophilicity_ev	6.452131975512126
OPENEYE_Name	[(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]-[(1~{S},4~{R},5~{R},6~{S})-5,6-dihydroxy-3-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-cyclohex-2-en-1-yl]ammonium
SMILES	C1=C(C(C(C(C1[NH2+]C2C(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)[NH2+][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/p+1/fC31H54NO22/h32H/q+1
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/p+1/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	1/1/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/F:m/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;;-5.5755,-7.8977,0;5.3865,7.1453,0;2.6828,3.5806,0;-6.4474,-7.4079,0;4.5249,7.6529,0;1.8182,4.0831,0;.8675,.4975,0;-4.7124,-7.3926,0;6.2598,7.6326,0;3.5532,4.073,0;-.8675,1.5027,0;-6.4562,-6.4027,0;4.5367,8.6581,0;1.8241,5.0883,0;6.2716,8.6377,0;-4.7213,-6.3874,0;.8675,1.5027,0;3.5591,5.0781,0;-1.4725,3.1448,0;-7.0757,-4.766,0;-2.917,-5.2988,0;3.951,10.3072,0;1.2288,6.7339,0;-1.4629,-1.1481,0;0,2.0104,0;-5.5932,-5.8874,0;5.4101,9.1556,0;2.6946,5.5909,0;-4.0537,-.9519,0;-5.5241,-3.1059,0;1.1236,-1.3417,0;-4.4402,-9.2294,0;6.4943,5.7905,0;3.7985,2.2323,0;-7.0282,-9.0587,0;2.5912,.7997,0;-2.9915,-7.0752,0;7.9869,7.9145,0;5.2786,4.365,0;6.6283,9.5719,0;-1.917,-5.2944,0;3.6164,11.2495,0;.8886,7.6743,0;-4.3838,-5.4461,0;1.2132,2.441,0;3.9103,6.0144,0;-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;-5.8932,-8.2839,0;5.061,6.7658,0;2.3595,3.1991,0;-6.9406,-7.3259,0;4.0335,7.7451,0;1.3262,4.1724,0;1.0376,.0273,0;-4.5382,-7.8613,0;6.4244,7.1604,0;3.7205,3.6018,0;-1.3597,1.4149,0;-6.9477,-6.4948,0;4.0435,8.5761,0;1.3314,5.0034,0;6.7628,8.5441,0;-4.2283,-6.4709,0;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;-7.5433,-4.943,0;-6.608,-4.589,0;-7.2526,-4.2984,0;-2.9148,-5.7988,0;-3.417,-5.301,0;3.4799,10.1398,0;4.4222,10.4745,0;.7586,6.5638,0;1.6989,6.904,0;-.9927,-1.3182,0;-3.8822,-.4823,0;-5.8473,-2.7244,0;.9521,-1.8113,0;-4.6075,-9.7006,0;6.3173,5.3229,0;3.6242,1.7637,0;-7.5197,-9.1508,0;2.9122,.4164,0;-2.6671,-7.4557,0;8.3034,7.5275,0;5.5974,3.9798,0;6.313,9.9599,0;-1.6651,-5.7264,0;3.1247,11.3402,0;.3963,7.7621,0;-1.933,-.978,0;
Duplicates	DB04439_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04439_p7.sdf