CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07341_p7 (6771)

Formula C₂₀H₄₀NO₈

MW 422.54

InChIKey GHTLMVRROQXELT-RLAFWVBJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 9

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP -0.706

PSA 145.48

MR 106.978

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.60699

PM7_Total_Energy_ev -5539.57988

PM7_Electronic_Energy_ev -50078.63077

PM7_Dipole_Debye 18.10791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.506

PM7_LUMO_Energy_ev -3.627

PM7_COSMO_Area_square_ang 454.01

PM7_COSMO_Volue_cubic_ang 534.82

PM7_Electron_Affinity_ev 3.627

PM7_Ionization_Energy_ev 12.506

PM7_Energy_Gap_ev 8.879

PM7_Global_Hardness_ev 4.4395

PM7_Global_Softness_ev 0.22525059128280212

PM7_Chemical_Potential_ev -8.0665

PM7_Electronigativity_ev 8.0665

PM7_Back_Donation_Energy_ev -1.109875

PM7_Electrophilicity_ev 7.328350292825768

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

SMILES C1C(C(C(OC1OC2C(C(C(OC2OCCCCCCCC)CO)O)[NH3+])C)O)O

Canonical_SMILES CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O)[NH3+])O

InChI 1/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/p+1/fC20H40NO8/h21H/q+1

InChI_3D 1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/p+1/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1

AuxInfo 1/1/N:12,11,14,15,16,17,18,19,20,1,13,8,3,7,9,2,6,4,5,10,21,27,24,26,25,29,23,22,28/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3;s4;s6;s1;s5;s8;;s7;s12;s14;s15;s16;s17;s18;s19;s2;s7s10;s8s9;s3;s4;s6;s13;s5s9;s10s20;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s21;/rC:-.8675,.4975,0;-4.4408,.5198,0;;-5.3098,1.0147,0;-3.5748,1.0198,0;.8675,.4975,0;-5.3127,2.0199,0;.8675,1.5027,0;-.8675,1.5027,0;-3.5777,2.025,0;1.2132,2.441,0;1.2981,6.6323,0;-5.9225,3.6603,0;.3587,6.9752,0;-.5806,7.3182,0;-1.52,7.6611,0;-1.8629,6.7218,0;-2.2059,5.7824,0;-2.5488,4.8431,0;-2.8918,3.9037,0;-3.3133,-.8186,0;-4.4467,2.5302,0;0,2.0104,0;1.1236,-1.3417,0;-5.9003,-.6326,0;2.5912,.7997,0;-6.271,4.5976,0;-1.852,1.3271,0;-3.2348,2.9644,0;-1.0376,.0273,0;-1.36,.5838,0;-4.7607,.1355,0;-.321,-.3833,0;-5.8025,1.0997,0;-3.4033,.5502,0;1.0376,.0273,0;-5.8047,1.9307,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.0852,1.9387,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;1.4696,7.1019,0;1.1266,6.1626,0;1.7678,6.4608,0;-6.3912,3.486,0;-5.4539,3.8345,0;.1872,6.5055,0;.5302,7.4449,0;-.7521,6.8485,0;-.4091,7.7879,0;-1.3485,8.1308,0;-1.9896,7.8326,0;-1.3933,6.5503,0;-2.3326,6.8933,0;-1.7362,5.611,0;-2.6756,5.9539,0;-2.0792,4.6716,0;-3.0185,5.0146,0;-2.4221,3.7323,0;-3.3615,4.0752,0;-2.9309,-.4964,0;-3.6957,-1.1407,0;.9521,-1.8113,0;-6.3923,-.7218,0;2.9122,.4164,0;-6.764,4.681,0;-2.9912,-1.201,0;

Duplicates DB07341_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p7.sdf

Formula	C₂₀H₄₀NO₈
MW	422.54
InChIKey	GHTLMVRROQXELT-RLAFWVBJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	9
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	-0.706
PSA	145.48
MR	106.978
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.60699
PM7_Total_Energy_ev	-5539.57988
PM7_Electronic_Energy_ev	-50078.63077
PM7_Dipole_Debye	18.10791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.506
PM7_LUMO_Energy_ev	-3.627
PM7_COSMO_Area_square_ang	454.01
PM7_COSMO_Volue_cubic_ang	534.82
PM7_Electron_Affinity_ev	3.627
PM7_Ionization_Energy_ev	12.506
PM7_Energy_Gap_ev	8.879
PM7_Global_Hardness_ev	4.4395
PM7_Global_Softness_ev	0.22525059128280212
PM7_Chemical_Potential_ev	-8.0665
PM7_Electronigativity_ev	8.0665
PM7_Back_Donation_Energy_ev	-1.109875
PM7_Electrophilicity_ev	7.328350292825768
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R},6~{R})-5-[(2~{S},4~{S},5~{S},6~{S})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-octoxy-tetrahydropyran-4-yl]ammonium
SMILES	C1C(C(C(OC1OC2C(C(C(OC2OCCCCCCCC)CO)O)[NH3+])C)O)O
Canonical_SMILES	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@H]1C[C@H](O)[C@@H]([C@@H](O1)C)O)[NH3+])O
InChI	1/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/p+1/fC20H40NO8/h21H/q+1
InChI_3D	1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/p+1/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1
AuxInfo	1/1/N:12,11,14,15,16,17,18,19,20,1,13,8,3,7,9,2,6,4,5,10,21,27,24,26,25,29,23,22,28/F:m/rA:69cCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s2;s3;s4;s6;s1;s5;s8;;s7;s12;s14;s15;s16;s17;s18;s19;s2;s7s10;s8s9;s3;s4;s6;s13;s5s9;s10s20;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s25;s26;s27;s21;/rC:-.8675,.4975,0;-4.4408,.5198,0;;-5.3098,1.0147,0;-3.5748,1.0198,0;.8675,.4975,0;-5.3127,2.0199,0;.8675,1.5027,0;-.8675,1.5027,0;-3.5777,2.025,0;1.2132,2.441,0;1.2981,6.6323,0;-5.9225,3.6603,0;.3587,6.9752,0;-.5806,7.3182,0;-1.52,7.6611,0;-1.8629,6.7218,0;-2.2059,5.7824,0;-2.5488,4.8431,0;-2.8918,3.9037,0;-3.3133,-.8186,0;-4.4467,2.5302,0;0,2.0104,0;1.1236,-1.3417,0;-5.9003,-.6326,0;2.5912,.7997,0;-6.271,4.5976,0;-1.852,1.3271,0;-3.2348,2.9644,0;-1.0376,.0273,0;-1.36,.5838,0;-4.7607,.1355,0;-.321,-.3833,0;-5.8025,1.0997,0;-3.4033,.5502,0;1.0376,.0273,0;-5.8047,1.9307,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.0852,1.9387,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;1.4696,7.1019,0;1.1266,6.1626,0;1.7678,6.4608,0;-6.3912,3.486,0;-5.4539,3.8345,0;.1872,6.5055,0;.5302,7.4449,0;-.7521,6.8485,0;-.4091,7.7879,0;-1.3485,8.1308,0;-1.9896,7.8326,0;-1.3933,6.5503,0;-2.3326,6.8933,0;-1.7362,5.611,0;-2.6756,5.9539,0;-2.0792,4.6716,0;-3.0185,5.0146,0;-2.4221,3.7323,0;-3.3615,4.0752,0;-2.9309,-.4964,0;-3.6957,-1.1407,0;.9521,-1.8113,0;-6.3923,-.7218,0;2.9122,.4164,0;-6.764,4.681,0;-2.9912,-1.201,0;
Duplicates	DB07341_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07341_p7.sdf